diff --git a/.vscode/launch.json b/.vscode/launch.json
index da960590820e75304cf639ae25258c29ff1f7d18..45f353f6037f90e4c8a7fa8bb5d291991391278e 100644
--- a/.vscode/launch.json
+++ b/.vscode/launch.json
@@ -84,7 +84,7 @@
"cwd": "${workspaceFolder}",
"program": "${workspaceFolder}/.pyenv/bin/pytest",
"args": [
- "-sv", "tests/test_normalizing.py::test_normalizer[parsers/wien2k-tests/data/parsers/wien2k/ok/ok.scf]"
+ "-sv", "tests/test_normalizing.py::test_normalizer[parsers/wien2k-tests/data/parsers/wien2k/AlN/AlN_ZB.scf]"
]
},
diff --git a/test_file_name.json b/test_file_name.json
index f74d8ee579d99765bbc34cdbe403bb55540205e6..cb5160004401be58e22cd7993052f5db32dc26d2 100644
--- a/test_file_name.json
+++ b/test_file_name.json
@@ -3,109 +3,61 @@
"_name": "section_run",
"_gIndex": 0,
"calculation_file_uri": "nmd://uri",
- "program_version": "CARBON",
"program_basis_set_type": "(L)APW+lo",
- "program_name": "exciting",
+ "program_name": "WIEN2k",
+ "program_version": "14.2 15/10/2014",
+ "x_wien2k_header": {
+ "_name": "x_wien2k_header",
+ "_gIndex": 0,
+ "x_wien2k_release_date": "15/10/2014",
+ "x_wien2k_version": "14.2"
+ },
"section_method": {
"_name": "section_method",
- "_gIndex": 0,
- "smearing_width": 4.35974394e-21,
- "smearing_kind": "gaussian",
- "x_exciting_scf_threshold_potential_change_list": 4.3597439399999995e-24,
- "x_exciting_scf_threshold_energy_change": 4.3597439399999995e-24,
- "x_exciting_scf_threshold_charge_change_list": 1e-05,
- "electronic_structure_method": "DFT",
- "scf_threshold_energy_change": 4.3597439399999995e-24,
- "x_exciting_scf_threshold_potential_change": 4.3597439399999995e-24,
- "x_exciting_scf_threshold_charge_change": 1e-05,
- "section_XC_functionals": [
- {
- "_name": "section_XC_functionals",
- "_gIndex": 0,
- "XC_functional_name": "LDA_C_PW"
- },
- {
- "_name": "section_XC_functionals",
- "_gIndex": 1,
- "XC_functional_name": "LDA_X_PZ"
- }
- ]
+ "_gIndex": 0
},
"section_system": {
"_name": "section_system",
"_gIndex": 0,
- "x_exciting_clathrates": false,
+ "x_wien2k_system_nameIn": "AlN_ZB ",
+ "x_wien2k_nonequiv_atoms": 2,
+ "x_wien2k_calc_mode": "MODE OF CALC=RELA unit=bohr ",
+ "x_wien2k_angle_between_unit_axis_alfa": 90.0,
+ "x_wien2k_angle_between_unit_axis_beta": 90.0,
+ "x_wien2k_angle_between_unit_axis_gamma": 90.0,
+ "x_wien2k_unit_cell_param_a": 8.277004e-10,
+ "x_wien2k_unit_cell_param_b": 8.277004e-10,
+ "x_wien2k_unit_cell_param_c": 8.277004e-10,
+ "atom_labels": [
+ "Al",
+ "N"
+ ],
+ "configuration_raw_gid": "sgUtDcF4eBwKE5TFydAzB0WcZUYQo",
+ "atom_species": [
+ 13,
+ 7
+ ],
+ "chemical_composition": "AlN",
+ "chemical_composition_reduced": "AlN",
+ "chemical_composition_bulk_reduced": "AlN",
+ "system_type": "Molecule / Cluster",
"simulation_cell": [
[
- 2.7146790907371e-10,
- 2.7146790907371e-10,
+ 8.277004e-10,
+ 0.0,
0.0
- ],
- [
- 2.7146790907371e-10,
- 0.0,
- 2.7146790907371e-10
- ],
- [
- 0.0,
- 2.7146790907371e-10,
- 2.7146790907371e-10
- ]
- ],
- "x_exciting_simulation_reciprocal_cell": [
- [
- 11572611526.952097,
- 11572611526.952097,
- -11572611526.952097
- ],
+ ],
[
- 11572611526.952097,
- -11572611526.952097,
- 11572611526.952097
- ],
+ 0.0,
+ 8.277004e-10,
+ 0.0
+ ],
[
- -11572611526.952097,
- 11572611526.952097,
- 11572611526.952097
+ 0.0,
+ 0.0,
+ 8.277004e-10
]
],
- "x_exciting_unit_cell_volume": 4.001156046123446e-29,
- "x_exciting_brillouin_zone_volume": 6.199463619336048e+30,
- "x_exciting_muffin_tin_radius": 1.1112721424070001e-10,
- "x_exciting_muffin_tin_points": 300,
- "x_exciting_number_of_atoms": 2,
- "x_exciting_number_kpoint_x": 4,
- "x_exciting_number_kpoint_y": 4,
- "x_exciting_number_kpoint_z": 4,
- "x_exciting_number_kpoints": 8,
- "x_exciting_rgkmax": 7.0,
- "x_exciting_gkmax": 62990870785.6034,
- "x_exciting_gmaxvr": 226767135054.9394,
- "x_exciting_gvector_size_x": 30,
- "x_exciting_gvector_size_y": 30,
- "x_exciting_gvector_size_z": 30,
- "x_exciting_gvector_total": 7799,
- "x_exciting_lmaxapw": 8,
- "x_exciting_nuclear_charge": -28.0,
- "x_exciting_electronic_charge": 28.0,
- "x_exciting_core_charge_initial": 20.0,
- "x_exciting_valence_charge_initial": 8.0,
- "x_exciting_empty_states": 5,
- "x_exciting_valence_states": 10,
- "x_exciting_hamiltonian_size": 184,
- "x_exciting_pw": 176,
- "x_exciting_lo": 8,
- "x_exciting_smearing_type": "Gaussian",
- "x_exciting_potential_mixing": "multisecant Broyden ",
- "configuration_raw_gid": "si1AW37kCWZMn_sAsexxV3shtVzNv",
- "atom_species": [
- 14,
- 14
- ],
- "chemical_composition": "SiSi",
- "chemical_composition_reduced": "Si2",
- "chemical_composition_bulk_reduced": "Si2",
- "system_type": "Bulk",
"configuration_periodic_dimensions": [
true,
true,
@@ -118,46 +70,48 @@
0.0
],
[
- 1.35733954536855e-10,
- 1.35733954536855e-10,
- 1.35733954536855e-10
+ 2.5e-11,
+ 2.5e-11,
+ 2.5e-11
]
],
- "atom_labels": [
- "Si",
- "Si"
+ "x_wien2k_section_equiv_atoms": [
+ {
+ "_name": "x_wien2k_section_equiv_atoms",
+ "_gIndex": 0,
+ "x_wien2k_atom_pos_x": 0.0,
+ "x_wien2k_atom_pos_y": 0.0,
+ "x_wien2k_atom_pos_z": 0.0,
+ "x_wien2k_NPT": 781,
+ "x_wien2k_R0": 0.0001,
+ "x_wien2k_RMT": 1.75,
+ "x_wien2k_atom_name": "Al",
+ "x_wien2k_atomic_number_Z": 13.0
+ },
+ {
+ "_name": "x_wien2k_section_equiv_atoms",
+ "_gIndex": 1,
+ "x_wien2k_atom_pos_x": 2.5e-11,
+ "x_wien2k_atom_pos_y": 2.5e-11,
+ "x_wien2k_atom_pos_z": 2.5e-11,
+ "x_wien2k_NPT": 781,
+ "x_wien2k_R0": 0.0001,
+ "x_wien2k_RMT": 1.49,
+ "x_wien2k_atom_name": "N",
+ "x_wien2k_atomic_number_Z": 7.0
+ }
],
- "x_exciting_section_atoms_group": {
- "_name": "x_exciting_section_atoms_group",
- "_gIndex": 0,
- "x_exciting_geometry_atom_labels": "Si",
- "x_exciting_atom_position_format": "lattice",
- "x_exciting_geometry_atom_number": "2",
- "x_exciting_geometry_atom_positions_x": 0.25,
- "x_exciting_geometry_atom_positions_y": 0.25,
- "x_exciting_geometry_atom_positions_z": 0.25
- },
- "x_exciting_section_spin": {
- "_name": "x_exciting_section_spin",
- "_gIndex": 0,
- "x_exciting_spin_treatment": "spin-unpolarised\n"
- },
- "x_exciting_section_xc": {
- "_name": "x_exciting_section_xc",
- "_gIndex": 0,
- "x_exciting_xc_functional": 3
- },
"section_symmetry": {
"_name": "section_symmetry",
"_gIndex": 0,
"symmetry_method": "Matid (spg)",
- "space_group_number": 227,
- "hall_number": 525,
- "hall_symbol": "F 4d 2 3 -1d",
- "international_short_symbol": "Fd-3m",
- "point_group": "m-3m",
- "crystal_system": "cubic",
- "bravais_lattice": "cF",
+ "space_group_number": 160,
+ "hall_number": 450,
+ "hall_symbol": "R 3 -2\"",
+ "international_short_symbol": "R3m",
+ "point_group": "3m",
+ "crystal_system": "trigonal",
+ "bravais_lattice": "hR",
"origin_shift": [
0.0,
0.0,
@@ -165,19 +119,19 @@
],
"transformation_matrix": [
[
- 0.5,
- 0.5,
- 0.0
+ 0.6666666666666667,
+ -0.33333333333333337,
+ -0.33333333333333337
],
[
- 0.5,
- 0.0,
- 0.5
+ 0.33333333333333337,
+ 0.33333333333333337,
+ -0.6666666666666667
],
[
- 0.0,
- 0.5,
- 0.5
+ 0.33333333333333337,
+ 0.33333333333333337,
+ 0.33333333333333337
]
],
"section_std_system": {
@@ -185,19 +139,19 @@
"_gIndex": 0,
"lattice_vectors_std": [
[
- 5.4293581814742,
+ 11.705451312616354,
0.0,
0.0
],
[
- 0.0,
- 5.4293581814742,
+ -5.852725656308177,
+ 10.137218199487664,
0.0
],
[
0.0,
0.0,
- 5.4293581814742
+ 14.336191462450824
]
],
"atom_positions_std": [
@@ -206,51 +160,39 @@
0.0,
0.0
],
- [
- 0.25,
- 0.75,
- 0.75
- ],
[
0.0,
- 0.5,
- 0.5
- ],
- [
- 0.25,
- 0.25,
- 0.25
+ 0.0,
+ 0.030204165661874754
],
[
- 0.5,
- 0.0,
- 0.5
+ 0.6666666666666666,
+ 0.3333333333333333,
+ 0.3333333333333333
],
[
- 0.75,
- 0.75,
- 0.25
+ 0.6666666666666666,
+ 0.3333333333333333,
+ 0.36353749899520804
],
[
- 0.5,
- 0.5,
- 0.0
+ 0.3333333333333333,
+ 0.6666666666666666,
+ 0.6666666666666666
],
[
- 0.75,
- 0.25,
- 0.75
+ 0.3333333333333333,
+ 0.6666666666666666,
+ 0.6968708323285414
]
],
"atomic_numbers_std": [
- 14,
- 14,
- 14,
- 14,
- 14,
- 14,
- 14,
- 14
+ 13,
+ 7,
+ 13,
+ 7,
+ 13,
+ 7
],
"wyckoff_letters_std": [
"a",
@@ -258,19 +200,15 @@
"a",
"a",
"a",
- "a",
- "a",
"a"
],
"equivalent_atoms_std": [
0,
+ 1,
0,
+ 1,
0,
- 0,
- 0,
- 0,
- 0,
- 0
+ 1
]
},
"section_primitive_system": {
@@ -278,19 +216,19 @@
"_gIndex": 0,
"lattice_vectors_primitive": [
[
- 0.0,
- 2.7146790907371,
- 2.7146790907371
+ 5.852725656308177,
+ 3.3790727331625545,
+ 4.778730487483608
],
[
- 2.7146790907371,
- 0.0,
- 2.7146790907371
+ -5.852725656308177,
+ 3.3790727331625545,
+ 4.778730487483608
],
[
- 2.7146790907371,
- 2.7146790907371,
- 0.0
+ 0.0,
+ -6.758145466325109,
+ 4.778730487483608
]
],
"atom_positions_primitive": [
@@ -300,14 +238,14 @@
-0.0
],
[
- 0.25,
- 0.25,
- 0.25
+ 0.030204165661874754,
+ 0.030204165661874754,
+ 0.030204165661874758
]
],
"atomic_numbers_primitive": [
- 14,
- 14
+ 13,
+ 7
],
"wyckoff_letters_primitive": [
"a",
@@ -315,7 +253,7 @@
],
"equivalent_atoms_primitive": [
0,
- 0
+ 1
]
},
"section_original_system": {
@@ -327,7 +265,7 @@
],
"equivalent_atoms_original": [
0,
- 0
+ 1
]
}
}
@@ -335,247 +273,144 @@
"section_single_configuration_calculation": {
"_name": "section_single_configuration_calculation",
"_gIndex": 0,
- "energy_total": -2.520253298764264e-15,
- "x_exciting_fermi_energy": 8.770081400500518e-19,
- "electronic_kinetic_energy": 2.524636933272704e-15,
- "x_exciting_coulomb_energy": -4.871846049762752e-15,
- "x_exciting_exchange_energy": -1.6368933726932359e-16,
- "x_exciting_correlation_energy": -9.35484496129508e-18,
- "x_exciting_dos_fermi": 0.0,
- "x_exciting_core_leakage": 0.00460708,
- "x_exciting_interstitial_charge": 3.89386735,
- "x_exciting_total_MT_charge": 24.10613265,
- "x_exciting_gap": 9.312958023832499e-20,
+ "number_of_scf_iterations": 5,
"single_configuration_to_calculation_method_ref": 0,
"single_configuration_calculation_to_system_ref": 0,
"section_scf_iteration": [
{
"_name": "section_scf_iteration",
"_gIndex": 0,
- "energy_total_scf_iteration": -2.5246069151713516e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.20893570616236e-19,
- "electronic_kinetic_energy_scf_iteration": 2.5215237201264514e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.87292344237206e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.638439433372752e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.363249632065173e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00463657,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.7921182,
- "x_exciting_total_MT_charge_scf_iteration": 24.2078818,
- "x_exciting_gap_scf_iteration": 1.6972456999956362e-19,
- "x_exciting_time_scf_iteration": 2.32
+ "x_wien2k_iteration_number": 17,
+ "x_wien2k_nr_of_independent_atoms": 2,
+ "x_wien2k_total_atoms": 2,
+ "x_wien2k_system_name": "AlN_ZB ",
+ "x_wien2k_lattice_const_a": 8.277,
+ "x_wien2k_lattice_const_b": 8.277,
+ "x_wien2k_lattice_const_c": 8.277,
+ "x_wien2k_unit_cell_volume_bohr3": 141.76189,
+ "x_wien2k_nr_kpts": 1661.0,
+ "x_wien2k_ene_gap": 5.305808862675802e-19,
+ "x_wien2k_ene_gap_eV": 3.31,
+ "x_wien2k_noe": 16.0,
+ "x_wien2k_fermi_ene": 9.831842105563587e-19,
+ "x_wien2k_atom_nr": "002",
+ "x_wien2k_sphere_nr": "2",
+ "x_wien2k_tot_val_charge_sphere": 3.7166,
+ "x_wien2k_tot_val_charge_cell": 16.0,
+ "x_wien2k_density_at_nucleus_core": 200.425841,
+ "x_wien2k_density_at_nucleus_semicore": 0.0,
+ "x_wien2k_density_at_nucleus_tot": 209.030393,
+ "x_wien2k_density_at_nucleus_valence": 8.604552,
+ "x_wien2k_charge_distance": 4.34e-05,
+ "x_wien2k_energy_total": -1.2978206487011596e-15
},
{
"_name": "section_scf_iteration",
"_gIndex": 1,
- "energy_total_scf_iteration": -2.522777338468727e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.40393397336674e-19,
- "electronic_kinetic_energy_scf_iteration": 2.5227743314225392e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.8724095281380854e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.637819188733461e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.360222923432267e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00464447,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.82607742,
- "x_exciting_total_MT_charge_scf_iteration": 24.17392258,
- "x_exciting_gap_scf_iteration": 1.448474351035296e-19,
- "x_exciting_time_scf_iteration": 3.88,
- "x_exciting_effective_potential_convergence_scf_iteration": 7.2407935278702e-20,
- "x_exciting_energy_convergence_scf_iteration": 0.419652,
- "x_exciting_charge_convergence_scf_iteration": 0.00310683
+ "x_wien2k_iteration_number": 18,
+ "x_wien2k_nr_of_independent_atoms": 2,
+ "x_wien2k_total_atoms": 2,
+ "x_wien2k_system_name": "AlN_ZB ",
+ "x_wien2k_lattice_const_a": 8.277,
+ "x_wien2k_lattice_const_b": 8.277,
+ "x_wien2k_lattice_const_c": 8.277,
+ "x_wien2k_unit_cell_volume_bohr3": 141.76189,
+ "x_wien2k_nr_kpts": 1661.0,
+ "x_wien2k_ene_gap": 5.305808862675802e-19,
+ "x_wien2k_ene_gap_eV": 3.31,
+ "x_wien2k_noe": 16.0,
+ "x_wien2k_fermi_ene": 9.831915078964362e-19,
+ "x_wien2k_atom_nr": "002",
+ "x_wien2k_sphere_nr": "2",
+ "x_wien2k_tot_val_charge_sphere": 3.7166,
+ "x_wien2k_tot_val_charge_cell": 16.0,
+ "x_wien2k_density_at_nucleus_core": 200.425842,
+ "x_wien2k_density_at_nucleus_semicore": 0.0,
+ "x_wien2k_density_at_nucleus_tot": 209.030375,
+ "x_wien2k_density_at_nucleus_valence": 8.604533,
+ "x_wien2k_charge_distance": 3.19e-05,
+ "x_wien2k_energy_total": -1.2978206484613737e-15
},
{
"_name": "section_scf_iteration",
"_gIndex": 2,
- "energy_total_scf_iteration": -2.5215692172370784e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.543906168406804e-19,
- "electronic_kinetic_energy_scf_iteration": 2.5236273086103947e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.8720976662806084e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.6374076463445008e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.358094976012592e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00464422,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.85110032,
- "x_exciting_total_MT_charge_scf_iteration": 24.14889968,
- "x_exciting_gap_scf_iteration": 1.2639612680066158e-19,
- "x_exciting_time_scf_iteration": 5.47,
- "x_exciting_effective_potential_convergence_scf_iteration": 4.7201639715197996e-20,
- "x_exciting_energy_convergence_scf_iteration": 0.277108,
- "x_exciting_charge_convergence_scf_iteration": 0.00229889
+ "x_wien2k_iteration_number": 19,
+ "x_wien2k_nr_of_independent_atoms": 2,
+ "x_wien2k_total_atoms": 2,
+ "x_wien2k_system_name": "AlN_ZB ",
+ "x_wien2k_lattice_const_a": 8.277,
+ "x_wien2k_lattice_const_b": 8.277,
+ "x_wien2k_lattice_const_c": 8.277,
+ "x_wien2k_unit_cell_volume_bohr3": 141.76189,
+ "x_wien2k_nr_kpts": 1661.0,
+ "x_wien2k_ene_gap": 5.305808862675802e-19,
+ "x_wien2k_ene_gap_eV": 3.31,
+ "x_wien2k_noe": 16.0,
+ "x_wien2k_fermi_ene": 9.831860318395572e-19,
+ "x_wien2k_atom_nr": "002",
+ "x_wien2k_sphere_nr": "2",
+ "x_wien2k_tot_val_charge_sphere": 3.7166,
+ "x_wien2k_tot_val_charge_cell": 16.0,
+ "x_wien2k_density_at_nucleus_core": 200.425841,
+ "x_wien2k_density_at_nucleus_semicore": 0.0,
+ "x_wien2k_density_at_nucleus_tot": 209.030388,
+ "x_wien2k_density_at_nucleus_valence": 8.604547,
+ "x_wien2k_charge_distance": 4.15e-05,
+ "x_wien2k_energy_total": -1.2978206484831725e-15
},
{
"_name": "section_scf_iteration",
"_gIndex": 3,
- "energy_total_scf_iteration": -2.5204044792070122e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.76592133283297e-19,
- "electronic_kinetic_energy_scf_iteration": 2.5245556112741734e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.8719107860310094e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.636943109524052e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.354993541368555e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00460193,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.89281519,
- "x_exciting_total_MT_charge_scf_iteration": 24.10718481,
- "x_exciting_gap_scf_iteration": 9.359437253976839e-20,
- "x_exciting_time_scf_iteration": 7.04,
- "x_exciting_effective_potential_convergence_scf_iteration": 2.5449089703522597e-21,
- "x_exciting_energy_convergence_scf_iteration": 0.267157,
- "x_exciting_charge_convergence_scf_iteration": 0.00400366
+ "x_wien2k_iteration_number": 20,
+ "x_wien2k_nr_of_independent_atoms": 2,
+ "x_wien2k_total_atoms": 2,
+ "x_wien2k_system_name": "AlN_ZB ",
+ "x_wien2k_lattice_const_a": 8.277,
+ "x_wien2k_lattice_const_b": 8.277,
+ "x_wien2k_lattice_const_c": 8.277,
+ "x_wien2k_unit_cell_volume_bohr3": 141.76189,
+ "x_wien2k_nr_kpts": 1661.0,
+ "x_wien2k_ene_gap": 5.305808862675802e-19,
+ "x_wien2k_ene_gap_eV": 3.31,
+ "x_wien2k_noe": 16.0,
+ "x_wien2k_fermi_ene": 9.832005016130369e-19,
+ "x_wien2k_atom_nr": "002",
+ "x_wien2k_sphere_nr": "2",
+ "x_wien2k_tot_val_charge_sphere": 3.7166,
+ "x_wien2k_tot_val_charge_cell": 16.0,
+ "x_wien2k_density_at_nucleus_core": 200.425844,
+ "x_wien2k_density_at_nucleus_semicore": 0.0,
+ "x_wien2k_density_at_nucleus_tot": 209.030353,
+ "x_wien2k_density_at_nucleus_valence": 8.604509,
+ "x_wien2k_charge_distance": 2.05e-05,
+ "x_wien2k_energy_total": -1.297820648417776e-15
},
{
"_name": "section_scf_iteration",
"_gIndex": 4,
- "energy_total_scf_iteration": -2.5202479907760173e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.769190268839181e-19,
- "electronic_kinetic_energy_scf_iteration": 2.5246338961878804e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.871838105480942e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.6368893979146859e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.354841735084564e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00460746,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.89378868,
- "x_exciting_total_MT_charge_scf_iteration": 24.10621132,
- "x_exciting_gap_scf_iteration": 9.31964151129252e-20,
- "x_exciting_time_scf_iteration": 8.61,
- "x_exciting_effective_potential_convergence_scf_iteration": 2.1009170072466001e-22,
- "x_exciting_energy_convergence_scf_iteration": 0.035894,
- "x_exciting_charge_convergence_scf_iteration": 8.39117e-05
- },
- {
- "_name": "section_scf_iteration",
- "_gIndex": 5,
- "energy_total_scf_iteration": -2.5202524250715787e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.77022440010175e-19,
- "electronic_kinetic_energy_scf_iteration": 2.5246386123844853e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.871846845023645e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.636893489970348e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.35484347898214e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00460708,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.89389898,
- "x_exciting_total_MT_charge_scf_iteration": 24.10610102,
- "x_exciting_gap_scf_iteration": 9.31101357803526e-20,
- "x_exciting_time_scf_iteration": 10.18,
- "x_exciting_effective_potential_convergence_scf_iteration": 2.7544775018041197e-23,
- "x_exciting_energy_convergence_scf_iteration": 0.00101711,
- "x_exciting_charge_convergence_scf_iteration": 1.6122e-05
- },
- {
- "_name": "section_scf_iteration",
- "_gIndex": 6,
- "energy_total_scf_iteration": -2.520253424455682e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.770088812065216e-19,
- "electronic_kinetic_energy_scf_iteration": 2.524636893250255e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.871846130025638e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.6368934263180865e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.35484504848996e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00460707,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.89386737,
- "x_exciting_total_MT_charge_scf_iteration": 24.10613263,
- "x_exciting_gap_scf_iteration": 9.31291006664916e-20,
- "x_exciting_time_scf_iteration": 12.0,
- "x_exciting_effective_potential_convergence_scf_iteration": 2.2470251059078202e-24,
- "x_exciting_energy_convergence_scf_iteration": 0.000229228,
- "x_exciting_charge_convergence_scf_iteration": 3.04357e-06
- },
- {
- "_name": "section_scf_iteration",
- "_gIndex": 7,
- "energy_total_scf_iteration": -2.5202532928350123e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.770080964526125e-19,
- "electronic_kinetic_energy_scf_iteration": 2.5246369331855096e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.8718460440950854e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.636893369641415e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.35484496129508e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00460708,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.89386728,
- "x_exciting_total_MT_charge_scf_iteration": 24.10613272,
- "x_exciting_gap_scf_iteration": 9.312966743320381e-20,
- "x_exciting_time_scf_iteration": 13.87,
- "x_exciting_effective_potential_convergence_scf_iteration": 1.42657797307104e-25,
- "x_exciting_energy_convergence_scf_iteration": 3.01922e-05,
- "x_exciting_charge_convergence_scf_iteration": 1.12491e-07
- },
- {
- "_name": "section_scf_iteration",
- "_gIndex": 8,
- "energy_total_scf_iteration": -2.5202532990694463e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.770081400500518e-19,
- "electronic_kinetic_energy_scf_iteration": 2.5246369332291068e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.871846050067935e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.6368933726932359e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.35484496129508e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00460708,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.89386735,
- "x_exciting_total_MT_charge_scf_iteration": 24.10613265,
- "x_exciting_gap_scf_iteration": 9.312958023832499e-20,
- "x_exciting_time_scf_iteration": 15.47,
- "x_exciting_effective_potential_convergence_scf_iteration": 7.3971339455586e-27,
- "x_exciting_energy_convergence_scf_iteration": 1.43386e-06,
- "x_exciting_charge_convergence_scf_iteration": 1.12626e-08
- },
- {
- "_name": "section_scf_iteration",
- "_gIndex": 9,
- "energy_total_scf_iteration": -2.5202532987206665e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.770081400500518e-19,
- "electronic_kinetic_energy_scf_iteration": 2.524636933272704e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.871846049762752e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.6368933726932359e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.35484496129508e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00460708,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.89386735,
- "x_exciting_total_MT_charge_scf_iteration": 24.10613265,
- "x_exciting_gap_scf_iteration": 9.312958023832499e-20,
- "x_exciting_time_scf_iteration": 17.12,
- "x_exciting_effective_potential_convergence_scf_iteration": 6.3664904781426e-28,
- "x_exciting_energy_convergence_scf_iteration": 8.46192e-08,
- "x_exciting_charge_convergence_scf_iteration": 2.31526e-10
- },
- {
- "_name": "section_scf_iteration",
- "_gIndex": 10,
- "energy_total_scf_iteration": -2.520253298764264e-15,
- "x_exciting_fermi_energy_scf_iteration": 8.770081400500518e-19,
- "electronic_kinetic_energy_scf_iteration": 2.524636933272704e-15,
- "x_exciting_coulomb_energy_scf_iteration": -4.871846049762752e-15,
- "x_exciting_exchange_energy_scf_iteration": -1.6368933726932359e-16,
- "x_exciting_correlation_energy_scf_iteration": -9.35484496129508e-18,
- "x_exciting_dos_fermi_scf_iteration": 0.0,
- "x_exciting_core_charge_scf_iteration": 20.0,
- "x_exciting_core_leakage_scf_iteration": 0.00460708,
- "x_exciting_valence_charge_scf_iteration": 8.0,
- "x_exciting_interstitial_charge_scf_iteration": 3.89386735,
- "x_exciting_total_MT_charge_scf_iteration": 24.10613265,
- "x_exciting_gap_scf_iteration": 9.312958023832499e-20,
- "x_exciting_time_scf_iteration": 18.72,
- "x_exciting_effective_potential_convergence_scf_iteration": 1.7501145708584403e-29,
- "x_exciting_energy_convergence_scf_iteration": 6.27119e-09,
- "x_exciting_charge_convergence_scf_iteration": 2.3064e-11
+ "x_wien2k_iteration_number": 21,
+ "x_wien2k_nr_of_independent_atoms": 2,
+ "x_wien2k_total_atoms": 2,
+ "x_wien2k_system_name": "AlN_ZB ",
+ "x_wien2k_lattice_const_a": 8.277,
+ "x_wien2k_lattice_const_b": 8.277,
+ "x_wien2k_lattice_const_c": 8.277,
+ "x_wien2k_unit_cell_volume_bohr3": 141.76189,
+ "x_wien2k_nr_kpts": 1661.0,
+ "x_wien2k_ene_gap": 5.305808862675802e-19,
+ "x_wien2k_ene_gap_eV": 3.31,
+ "x_wien2k_noe": 16.0,
+ "x_wien2k_fermi_ene": 9.831969381759998e-19,
+ "x_wien2k_atom_nr": "002",
+ "x_wien2k_sphere_nr": "2",
+ "x_wien2k_tot_val_charge_sphere": 3.7166,
+ "x_wien2k_tot_val_charge_cell": 16.0,
+ "x_wien2k_density_at_nucleus_core": 200.425865,
+ "x_wien2k_density_at_nucleus_semicore": 0.0,
+ "x_wien2k_density_at_nucleus_tot": 209.030383,
+ "x_wien2k_density_at_nucleus_valence": 8.604518,
+ "x_wien2k_charge_distance": 2.7e-06,
+ "x_wien2k_energy_total": -1.2978206482869837e-15
}
]
}
@@ -596,19 +431,20 @@
"_name": "section_repository_parserdata",
"_gIndex": 0,
"repository_checksum": "test_calc_hash",
- "repository_program_name": "exciting",
- "repository_code_version": "CARBON",
+ "repository_program_name": "WIEN2k",
+ "repository_code_version": "14.2",
"repository_parser_id": "testParser",
- "repository_chemical_formula": "Si2",
+ "repository_chemical_formula": "AlN",
"repository_atomic_elements": [
- "Si"
+ "N",
+ "Al"
],
"repository_atomic_elements_count": 2,
- "repository_system_type": "Bulk",
- "repository_crystal_system": "cubic",
- "repository_spacegroup_nr": 227,
+ "repository_system_type": "Molecule / Cluster",
+ "repository_crystal_system": "trigonal",
+ "repository_spacegroup_nr": 160,
"repository_basis_set_type": "(L)APW+lo",
- "repository_xc_treatment": "LDA"
+ "repository_xc_treatment": "unavailable"
}
}
}
\ No newline at end of file
diff --git a/tests/data/parsers/bigdft/log-H-ixcLDA.out b/tests/data/parsers/bigdft/log-H-ixcLDA.out
deleted file mode 100644
index 6e0120a5a2ae82b35008f5be862a27ecbf02b41a..0000000000000000000000000000000000000000
--- a/tests/data/parsers/bigdft/log-H-ixcLDA.out
+++ /dev/null
@@ -1,555 +0,0 @@
----
- Code logo:
- "__________________________________ A fast and precise DFT wavelet code
- | | | | | |
- | | | | | | BBBB i gggggg
- |_____|_____|_____|_____|_____| B B g
- | | : | : | | | B B i g
- | |-0+--|-0+--| | | B B i g g
- |_____|__:__|__:__|_____|_____|___ BBBBB i g g
- | : | | | : | | B B i g g
- |--+0-| | |-0+--| | B B iiii g g
- |__:__|_____|_____|__:__|_____| B B i g g
- | | : | : | | | B BBBB i g g
- | |-0+--|-0+--| | | B iiiii gggggg
- |_____|__:__|__:__|_____|_____|__BBBBB
- | | | | : | | TTTTTTTTT
- | | | |--+0-| | DDDDDD FFFFF T
- |_____|_____|_____|__:__|_____| D D F TTTT T
- | | | | : | |D D F T T
- | | | |--+0-| |D D FFFF T T
- |_____|_____|_____|__:__|_____|D___ D F T T
- | | | : | | |D D F TTTTT
- | | |--+0-| | | D D F T T
- |_____|_____|__:__|_____|_____| D F T T
- | | | | | | D T T
- | | | | | | DDDDDD F TTTT
- |_____|_____|_____|_____|_____|______ www.bigdft.org "
-
- Reference Paper : The Journal of Chemical Physics 129, 014109 (2008)
- Version Number : 1.7.6.1
- Timestamp of this run : 2014-11-27 11:16:37.777
- Root process Hostname : localhost
- Number of MPI tasks : 1
- OpenMP parallelization : Yes
- Maximal OpenMP threads per MPI task : 8
- #------------------------------------------------------------------ Code compiling options
- Compilation options:
- Configure arguments:
- " 'FC=ifort' 'CC=icc' 'CCFLAGS=-O3' '--with-ext-linalg=-lmkl_solver_lp64_sequential
- -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group
- -lpthread' '--disable-mpi' '--enable-pseudoCFLAGS=-O3' 'CFLAGS=-O2' 'CXXFLAGS=-O3'
- 'FCFLAGS=-openmp -O3' '--disable-bindings' 'CXX=g++' 'F77=gfortran'"
- Compilers (CC, FC, CXX) : [ icc, ifort, g++ ]
- Compiler flags:
- CFLAGS : -O2
- FCFLAGS : -openmp -O3
- CXXFLAGS : -O3
- #------------------------------------------------------------------------ Input parameters
- radical : H-ixcLDA-Yes-1.4-cr12
- dft:
- ixc : -20 # Exchange-correlation parameter (LDA=1,PBE=11)
- hgrids : 1.4 # Grid spacing in the three directions (bohr)
- rmult: [12.0, 8.0] # c(f)rmult*radii_cf(:,1(2))=coarse(fine) atom-based radius
- output_denspot : 2 # Output of the density or the potential
- gnrm_cv : 1.e-7 # convergence criterion gradient
- disablesym : Yes # Disable the symmetry detection
- ncharge : 0 # Charge of the system
- elecfield: [0., 0., 0.] # Electric field (Ex,Ey,Ez)
- nspin : 1 # Spin polarization treatment
- mpol : 0 # Total magnetic moment
- itermax : 50 # Max. iterations of wfn. opt. steps
- itermin : 0 # Min. iterations of wfn. opt. steps
- nrepmax : 1 # Max. number of re-diag. runs
- ncong : 6 # No. of CG it. for preconditioning eq.
- idsx : 6 # Wfn. diis history
- dispersion : 0 # Dispersion correction potential (values 1,2,3,4,5), 0=none
- inputpsiid : 0 # Input guess wavefunctions
- output_wf : 0 # Output of the wavefunctions
- rbuf : 0. # Length of the tail (AU)
- ncongt : 30 # No. of tail CG iterations
- norbv : 0 # Davidson subspace dimension (No. virtual orbitals)
- nvirt : 0 # No. of virtual orbs
- nplot : 0 # No. of plotted orbs
- perf:
- multipole_preserving : Yes # (EXPERIMENTAL) Preserve the multipole moment of the ionic density
- outdir : ./ # Writing directory
- debug : No # Debug option
- fftcache : 8192 # Cache size for the FFT
- accel : NO # Acceleration (hardware)
- ocl_platform : ~ # Chosen OCL platform
- ocl_devices : ~ # Chosen OCL devices
- blas : No # CUBLAS acceleration
- projrad : 15. # Radius of the projector as a function of the maxrad
- exctxpar : OP2P # Exact exchange parallelisation scheme
- ig_diag : Yes # Input guess (T=Direct, F=Iterative) diag. of Ham.
- ig_norbp : 5 # Input guess Orbitals per process for iterative diag.
- ig_blocks: [300, 800] # Input guess Block sizes for orthonormalisation
- ig_tol : 1e-4 # Input guess Tolerance criterion
- methortho : 0 # Orthogonalisation
- rho_commun : DEF # Density communication scheme (DBL, RSC, MIX)
- psolver_groupsize : 0 # Size of Poisson Solver taskgroups (0=nproc)
- psolver_accel : 0 # Acceleration of the Poisson Solver (0=none, 1=CUDA)
- unblock_comms : OFF # Overlap Communications of fields (OFF,DEN,POT)
- linear : OFF # Linear Input Guess approach
- tolsym : 1e-8 # Tolerance for symmetry detection
- signaling : No # Expose calculation results on Network
- signaltimeout : 0 # Time out on startup for signal connection (in seconds)
- domain : ~ # Domain to add to the hostname to find the IP
- inguess_geopt : 0 # Input guess to be used during the optimization
- store_index : Yes # Store indices or recalculate them for linear scaling
- verbosity : 2 # Verbosity of the output
- psp_onfly : Yes # Calculate pseudopotential projectors on the fly
- pdsyev_blocksize : -8 # SCALAPACK linear scaling blocksize
- pdgemm_blocksize : -8 # SCALAPACK linear scaling blocksize
- maxproc_pdsyev : 4 # SCALAPACK linear scaling max num procs
- maxproc_pdgemm : 4 # SCALAPACK linear scaling max num procs
- ef_interpol_det : 1.e-12 # FOE max determinant of cubic interpolation matrix
- ef_interpol_chargediff : 10. # FOE max charge difference for interpolation
- mixing_after_inputguess : 1 # Mixing step after linear input gues
- iterative_orthogonalization : No # Iterative_orthogonalization for input guess orbitals
- check_sumrho : 2 # Enables linear sumrho check
- check_overlap : 2 # Enables linear overlap check
- experimental_mode : No # Activate the experimental mode in linear scaling
- write_orbitals : No # Linear scaling write KS orbitals for cubic restart (might take lot of disk space!)
- explicit_locregcenters : No # Linear scaling explicitely specify localization centers
- calculate_KS_residue : Yes # Linear scaling calculate Kohn-Sham residue
- intermediate_forces : No # Linear scaling calculate intermediate forces
- kappa_conv : 0.1 # Exit kappa for extended input guess (experimental mode)
- evbounds_nsatur : 3 # Number of FOE cycles before the eigenvalue bounds are shrinked (linear)
- evboundsshrink_nsatur : 4 # maximal number of unsuccessful eigenvalue bounds shrinkings
- method_updatekernel : 0 # linear scaling update density kernel during the sup. func. optimization (0
- # purification, 1 FOE, 2 renormalization)
- purification_quickreturn : No # linear scaling quick return in purification
- adjust_FOE_temperature : Yes # linear scaling dynamic adjustment of the decay length of the FOE error function
- calculate_gap : No # linear scaling calculate the HOMO LUMO gap
- loewdin_charge_analysis : No # linear scaling perform a Loewdin charge analysis at the end of the calculation
- check_matrix_compression : Yes # linear scaling perform a check of the matrix compression routines
- correction_co_contra : No # linear scaling correction covariant / contravariant gradient
- fscale_lowerbound : 5.e-3 # linear scaling lower bound for the error function decay length
- fscale_upperbound : 5.e-2 # linear scaling upper bound for the error function decay length
- FOE_restart : 0 # Restart method to be used for the FOE method
- imethod_overlap : 1 # method to calculate the overlap matrices (1=old, 2=new)
- enable_matrix_taskgroups : True # enable the matrix taskgroups
- posinp:
- positions:
- - H: [0.0, 0.0, 0.0]
- Frozen : fxyz
- IGSpin : 1
- properties:
- format : yaml
- psppar.H:
- Pseudopotential type : HGH-K
- Atomic number : 1
- No. of Electrons : 1
- Pseudopotential XC : 1
- Local Pseudo Potential (HGH convention):
- Rloc : 0.2
- Coefficients (c1 .. c4): [-4.1802368, 0.72507482, 0.0, 0.0]
- Radii of active regions (AU):
- Coarse : 1.463418464633951
- Fine : 0.2
- Coarse PSP : 0.0
- Source : PSP File
- kpt:
- method : manual # K-point sampling method
- kpt: # Kpt coordinates
- - [0., 0., 0.]
- wkpt: [1.] # Kpt weights
- bands : No # For doing band structure calculation
- geopt:
- method : none # Geometry optimisation method
- ncount_cluster_x : 1 # Maximum number of force evaluations
- frac_fluct : 1. # Fraction of force fluctuations. Stop if fmax < forces_fluct*frac_fluct
- forcemax : 0. # Max forces criterion when stop
- randdis : 0. # Random displacement amplitude
- betax : 4. # Stepsize for the geometry optimization
- mix:
- iscf : 0 # Mixing parameters
- itrpmax : 1 # Maximum number of diagonalisation iterations
- rpnrm_cv : 1e-4 # Stop criterion on the residue of potential or density
- norbsempty : 0 # No. of additional bands
- tel : 0. # Electronic temperature
- occopt : 1 # Smearing method
- alphamix : 0. # Multiplying factors for the mixing
- alphadiis : 2. # Multiplying factors for the electronic DIIS
- sic:
- sic_approach : none # SIC (self-interaction correction) method
- sic_alpha : 0. # SIC downscaling parameter
- tddft:
- tddft_approach : none # Time-Dependent DFT method
- lin_general:
- hybrid : No # activate the hybrid mode; if activated, only the low accuracy values will be relevant
- nit: [100, 100] # number of iteration with low/high accuracy
- rpnrm_cv: [1.e-12, 1.e-12] # convergence criterion for low/high accuracy
- conf_damping : -0.5 # how the confinement should be decreased, only relevant for hybrid mode; negative ->
- # automatic
- taylor_order : 0 # order of the Taylor approximation; 0 -> exact
- max_inversion_error : 1.d0 # linear scaling maximal error of the Taylor approximations to calculate the inverse of
- # the overlap matrix
- output_wf : 0 # output basis functions; 0 no output, 1 formatted output, 2 Fortran bin, 3 ETSF
- calc_dipole : No # calculate dipole
- calc_pulay: [No, No] # calculate Pulay forces (old/new version)
- subspace_diag : No # diagonalization at the end
- extra_states : 0 # extra states to optimize (dmin only)
- lin_basis:
- nit: [4, 5] # maximal number of iterations in the optimization of the
- # support functions
- idsx: [6, 6] # DIIS history for optimization of the support functions
- # (low/high accuracy); 0 -> SD
- gnrm_cv: [1.e-2, 1.e-4] # convergence criterion for the optimization of the support functions
- # (low/high accuracy)
- deltae_cv : 1.e-4 # total relative energy difference to stop the optimization ('experimental_mode' only)
- gnrm_dyn : 1.e-4 # dynamic convergence criterion ('experimental_mode' only)
- min_gnrm_for_dynamic : 1.e-3 # minimal gnrm to active the dynamic gnrm criterion
- alpha_diis : 1.0 # multiplicator for DIIS
- alpha_sd : 1.0 # initial step size for SD
- nstep_prec : 5 # number of iterations in the preconditioner
- fix_basis : 1.e-10 # fix the support functions if the density change is below this threshold
- correction_orthoconstraint : 1 # correction for the slight non-orthonormality in the orthoconstraint
- lin_kernel:
- nstep: [1, 1] # number of steps taken when updating the coefficients via
- # direct minimization for each iteration of
- # the density kernel loop
- nit: [5, 5] # number of iterations in the (self-consistent)
- # optimization of the density kernel
- idsx_coeff: [0, 0] # DIIS history for direct mininimization
- idsx: [0, 0] # mixing method; 0 -> linear mixing, >=1 -> Pulay mixing
- alphamix: [0.5, 0.5] # mixing parameter (low/high accuracy)
- gnrm_cv_coeff: [1.e-5, 1.e-5] # convergence criterion on the gradient for direct minimization
- rpnrm_cv: [1.e-10, 1.e-10] # convergence criterion (change in density/potential) for the kernel
- # optimization
- linear_method : DIAG # method to optimize the density kernel
- mixing_method : DEN # quantity to be mixed
- alpha_sd_coeff : 0.2 # initial step size for SD for direct minimization
- alpha_fit_coeff : No # update the SD step size by fitting a quadratic polynomial to the energy along the
- # direction of the gradient during direct
- # mininimization.
- eval_range_foe: [-0.5, 0.5] # lower and upper bound of the eigenvalue spectrum, will be adjusted
- # automatically if chosen unproperly
- fscale_foe : 2.e-2 # decay length of the error function
- lin_basis_params:
- nbasis : 4 # number of support functions per atom
- ao_confinement : 8.3e-3 # prefactor for the input guess confining potential
- confinement: [8.3e-3, 0.0] # prefactor for the confining potential (low/high accuracy)
- rloc: [7.0, 7.0] # localization radius for the support functions
- rloc_kernel : 9.0 # localization radius for the density kernel
- rloc_kernel_foe : 14.0 # cutoff radius for the FOE matrix vector multiplications
- #--------------------------------------------------------------------------------------- |
- Data Writing directory : ./data-H-ixcLDA-Yes-1.4-cr12/
- #---------------------------------- Input Atomic System (file: H-ixcLDA-Yes-1.4-cr12.yaml)
- Atomic System Properties:
- Number of atomic types : 1
- Number of atoms : 1
- Types of atoms : [ H ]
- Fixed atoms: [at. 0001(H) 111]
- Boundary Conditions : Free #Code: F
- Number of Symmetries : 0
- Space group : disabled
- #-------------- Geometry optimization Input Parameters (file: H-ixcLDA-Yes-1.4-cr12.geopt)
- Geometry Optimization Parameters:
- Maximum steps : 1
- Algorithm : none
- Random atomic displacement : 0.0E+00
- Fluctuation in forces : 1.0E+00
- Maximum in forces : 0.0E+00
- Steepest descent step : 4.0E+00
- Material acceleration : No #iproc=0
- #------------------------------------------------------------------------ Input parameters
- DFT parameters:
- eXchange Correlation:
- XC ID : &ixc -20
- Exchange-Correlation reference : "XC: Teter 93"
- XC functional implementation : libXC
- Reference Papers:
- - "Comput. Phys. Commun. 183, 2272 (2012)"
- - "S Goedecker, M Teter, J Hutter, PRB 54, 1703 (1996)"
- Spin polarization : No
- Basis set definition:
- Suggested Grid Spacings (a0) : [ 1.40, 1.40, 1.40 ]
- Coarse and Fine Radii Multipliers : [ 12.0, 8.0 ]
- Self-Consistent Cycle Parameters:
- Wavefunction:
- Gradient Norm Threshold : &gnrm_cv 1.0E-07
- CG Steps for Preconditioner : 6
- DIIS History length : 6
- Max. Wfn Iterations : &itermax 50
- Max. Subspace Diagonalizations : 1
- Input wavefunction policy : LCAO # 0
- Output wavefunction policy : none # 0
- Output grid policy : dens. + pot. # 2
- Output grid format : text # 0
- Virtual orbitals : 0
- Number of plotted density orbitals: 0
- Density/Potential:
- Max. Iterations : 1
- Post Optimization Parameters:
- Finite-Size Effect estimation:
- Scheduled : No
- #----------------------------------------------------------------------- System Properties
- Properties of atoms in the system:
- - Symbol : H #Type No. 01
- No. of Electrons : 1
- No. of Atoms : 1
- Radii of active regions (AU):
- Coarse : 1.46342
- Fine : 0.20000
- Coarse PSP : 0.00000
- Source : PSP File
- Grid Spacing threshold (AU) : 0.50
- #WARNING: Chosen Grid spacings seem too high for the H atom type. At you own risk!
- Pseudopotential type : HGH-K
- Local Pseudo Potential (HGH convention):
- Rloc : 0.20000
- Coefficients (c1 .. c4) : [ -4.18024, 0.72507, 0.00000, 0.00000 ]
- No. of projectors : 0
- PSP XC : "XC: Teter 93"
- #-------------------------------------------------------------------------- Atom Positions
- Atomic positions within the cell (Atomic and Grid Units):
- - H: {AU: [ 17.500, 17.500, 17.500 ], GU: [ 12.500, 12.500, 12.500 ]} # 0001
- Rigid Shift Applied (AU) : [ 17.500, 17.500, 17.500 ]
- Atomic structure:
- Positions:
- - {H: [ 17.50000000, 17.50000000, 17.50000000], # [ 12.50, 12.50, 12.50 ] 0001
- IGSpin: 1, Frozen: fxyz}
- Rigid Shift Applied (AU) : [ 17.500, 17.500, 17.500 ]
- #------------------------------------------------------------------------- Grid properties
- Box Grid spacings : [ 1.4000, 1.4000, 1.4000 ]
- Sizes of the simulation domain:
- AU : [ 35.000, 35.000, 35.000 ]
- Angstroem : [ 18.521, 18.521, 18.521 ]
- Grid Spacing Units : [ 25, 25, 25 ]
- High resolution region boundaries (GU):
- From : [ 12, 12, 12 ]
- To : [ 13, 13, 13 ]
- High Res. box is treated separately : Yes
- #------------------------------------------------------------------- Kernel Initialization
- Poisson Kernel Initialization:
- MPI tasks : 1
- OpenMP threads per MPI task : 8
- Poisson Kernel Creation:
- Boundary Conditions : Free
- Memory Requirements per MPI task:
- Density (MB) : 4.20
- Kernel (MB) : 4.36
- Full Grid Arrays (MB) : 4.05
- Wavefunctions Descriptors, full simulation domain:
- Coarse resolution grid:
- No. of segments : 492
- No. of points : 8240
- Fine resolution grid:
- No. of segments : 4
- No. of points : 8
- #---------------------------------------------------------------------- Occupation Numbers
- Total Number of Electrons : 1
- Spin treatment : Averaged
- #WARNING: Odd number of electrons, no closed shell system
- Orbitals Repartition:
- MPI tasks 0- 0 : 1
- Total Number of Orbitals : 1
- Input Occupation Numbers:
- - Occupation Numbers: {Orbital No. 1: 1.0000}
- Wavefunctions memory occupation for root MPI process: 0 MB 64 KB 832 B
- NonLocal PSP Projectors Descriptors:
- Creation strategy : On-the-fly
- Total number of projectors : 0
- Total number of components : 0
- Percent of zero components : 0
- #-------------------------------------------------------- Estimation of Memory Consumption
- Memory requirements for principal quantities (MiB.KiB):
- Subspace Matrix : 0.1 # (Number of Orbitals: 1)
- Single orbital : 0.65 # (Number of Components: 8296)
- All (distributed) orbitals : 0.130 # (Number of Orbitals per MPI task: 1)
- Wavefunction storage size : 0.908 # (DIIS/SD workspaces included)
- Nonlocal Pseudopotential Arrays : 0.0
- Full Uncompressed (ISF) grid : 4.56
- Workspaces storage size : 0.255
- Accumulated memory requirements during principal run stages (MiB.KiB):
- Kernel calculation : 47.989
- Density Construction : 23.788
- Poisson Solver : 38.906
- Hamiltonian application : 23.926
- Orbitals Orthonormalization : 23.926
- Estimated Memory Peak (MB) : 47
- Ion-Ion interaction energy : 0.00000000000000E+00
- #---------------------------------------------------------------- Ionic Potential Creation
- Total ionic charge : -1.000000000000
- Poisson Solver:
- BC : Free
- Box : [ 81, 81, 81 ]
- MPI tasks : 1
- #----------------------------------- Wavefunctions from PSP Atomic Orbitals Initialization
- Input Hamiltonian:
- Total No. of Atomic Input Orbitals : 1
- Atomic Input Orbital Generation:
- - {Atom Type: H, Electronic configuration: {s: [ 1.00]}}
- Wavelet conversion succeeded : Yes
- Deviation from normalization : 1.66E-02
- GPU acceleration : No
- Total electronic charge : 0.999859219106
- Poisson Solver:
- BC : Free
- Box : [ 81, 81, 81 ]
- MPI tasks : 1
- Expected kinetic energy : 0.9158077765
- Energies: {Ekin: 9.36902337617E-01, Epot: -8.71825128601E-01, EH: 4.18332769027E-01,
- EXC: -3.32166856053E-01, EvXC: -4.33830768978E-01}
- EKS : -2.51591647085844139E-01
- Input Guess Overlap Matrices: {Calculated: Yes, Diagonalized: Yes}
- #Eigenvalues and New Occupation Numbers
- Orbitals: [
- {e: 6.507720901574E-02, f: 1.0000}] # 00001
- IG wavefunctions defined : Yes
- Accuracy estimation for this run:
- Energy : 2.11E-02
- Convergence Criterion : 2.11E-02
- #------------------------------------------------------------------- Self-Consistent Cycle
- Ground State Optimization:
- - Hamiltonian Optimization: &itrp001
- - Subspace Optimization: &itrep001-01
- Wavefunctions Iterations:
- - { #---------------------------------------------------------------------- iter: 1
- GPU acceleration: No, Total electronic charge: 0.999859219106,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 9.36902337617E-01, Epot: -8.71825128601E-01, EH: 4.18332769027E-01,
- EXC: -3.32166856053E-01, EvXC: -4.33830768978E-01},
- iter: 1, EKS: -2.51591647085843029E-01, gnrm: 4.59E-01, D: 1.11E-15,
- DIIS weights: [ 1.00E+00, 1.00E+00], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 2
- GPU acceleration: No, Total electronic charge: 0.999960752808,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 4.33000180242E-01, Epot: -6.33727991893E-01, EH: 2.88205455597E-01,
- EXC: -2.36003670747E-01, EvXC: -3.07535205691E-01},
- iter: 2, EKS: -4.17401732303644413E-01, gnrm: 6.34E-02, D: -1.66E-01,
- DIIS weights: [-1.43E-01, 1.14E+00, -2.46E-03], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 3
- GPU acceleration: No, Total electronic charge: 0.999970053647,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59920980569E-01, Epot: -5.85471948230E-01, EH: 2.61335563808E-01,
- EXC: -2.15992521994E-01, EvXC: -2.81319928932E-01},
- iter: 3, EKS: -4.21559124531182827E-01, gnrm: 1.39E-02, D: -4.16E-03,
- DIIS weights: [-1.49E-02, 1.27E-01, 8.88E-01, -1.09E-05], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 4
- GPU acceleration: No, Total electronic charge: 0.999971036177,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.60146254036E-01, Epot: -5.85027441769E-01, EH: 2.62240006221E-01,
- EXC: -2.16612351260E-01, EvXC: -2.82127826700E-01},
- iter: 4, EKS: -4.21605718513896610E-01, gnrm: 4.96E-03, D: -4.66E-05,
- DIIS weights: [-1.61E-03, 4.23E-03, -2.66E-01, 1.26E+00, -2.62E-07],
- Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 5
- GPU acceleration: No, Total electronic charge: 0.999971578065,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59440423110E-01, Epot: -5.84262068816E-01, EH: 2.62313288767E-01,
- EXC: -2.16644520021E-01, EvXC: -2.82168432645E-01},
- iter: 5, EKS: -4.21611021848423917E-01, gnrm: 8.48E-04, D: -5.30E-06,
- DIIS weights: [-1.49E-04, -5.95E-05, 2.36E-03, -1.19E-01, 1.12E+00, -4.16E-09],
- Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 6
- GPU acceleration: No, Total electronic charge: 0.999971680363,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59247785701E-01, Epot: -5.84083455922E-01, EH: 2.62293565210E-01,
- EXC: -2.16626367697E-01, EvXC: -2.82144440224E-01},
- iter: 6, EKS: -4.21611162902910341E-01, gnrm: 1.14E-04, D: -1.41E-07,
- DIIS weights: [-2.08E-05, 1.66E-04, 2.57E-03, -1.47E-03, -1.43E-01, 1.14E+00,
- -8.94E-11], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 7
- GPU acceleration: No, Total electronic charge: 0.999971694586,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59219372518E-01, Epot: -5.84058127872E-01, EH: 2.62289359425E-01,
- EXC: -2.16622819035E-01, EvXC: -2.82139768496E-01},
- iter: 7, EKS: -4.21611165317927750E-01, gnrm: 1.20E-05, D: -2.42E-09,
- DIIS weights: [ 7.96E-06, -4.68E-05, 2.22E-04, -5.74E-03, -6.64E-02, 1.07E+00,
- -1.86E-12], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 8
- GPU acceleration: No, Total electronic charge: 0.999971696101,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59216957676E-01, Epot: -5.84055811287E-01, EH: 2.62289208736E-01,
- EXC: -2.16622659007E-01, EvXC: -2.82139556009E-01},
- iter: 8, EKS: -4.21611165344959848E-01, gnrm: 4.71E-07, D: -2.70E-11,
- DIIS weights: [-3.47E-05, 1.66E-04, 1.16E-03, -4.34E-03, -1.17E-01, 1.12E+00,
- -2.73E-14], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 9
- GPU acceleration: No, Total electronic charge: 0.999971696127,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59216955731E-01, Epot: -5.84055797016E-01, EH: 2.62289224296E-01,
- EXC: -2.16622669666E-01, EvXC: -2.82139569902E-01},
- iter: 9, EKS: -4.21611165345084082E-01, gnrm: 1.03E-07, D: -1.24E-13,
- DIIS weights: [ 4.01E-06, -2.08E-04, 1.58E-03, 5.62E-03, -1.58E-01, 1.15E+00,
- -7.72E-16], Orthogonalization Method: 0}
- - { #--------------------------------------------------------------------- iter: 10
- GPU acceleration: No, Total electronic charge: 0.999971696117,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59216975130E-01, Epot: -5.84055813466E-01, EH: 2.62289228219E-01,
- EXC: -2.16622672792E-01, EvXC: -2.82139574002E-01},
- iter: 10, EKS: -4.21611165345090633E-01, gnrm: 1.09E-08, D: -6.55E-15,
- DIIS weights: [ 1.54E-06, -2.29E-04, 1.47E-03, 1.63E-02, -2.95E-01, 1.28E+00,
- -1.68E-17], Orthogonalization Method: 0}
- - &FINAL001 { #---------------------------------------------------------- iter: 11
- GPU acceleration: No, Total electronic charge: 0.999971696116,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes,
- iter: 11, EKS: -4.21611165345089023E-01, gnrm: 1.09E-08, D: 1.61E-15, #FINAL
- Energies: {Ekin: 3.59216977222E-01, Epot: -5.84055815364E-01, EH: 2.62289228486E-01,
- EXC: -2.16622673025E-01, EvXC: -2.82139574308E-01},
- SCF criterion: 0}
- Non-Hermiticity of Hamiltonian in the Subspace: 0.00E+00
- #Eigenvalues and New Occupation Numbers
- Orbitals: [
- {e: -2.248388381422E-01, f: 1.0000}] # 00001
- Last Iteration : *FINAL001
- Writing external potential in file : external_potential
- Writing local potential in file : local_potential
- #---------------------------------------------------------------------- Forces Calculation
- GPU acceleration : No
- Total electronic charge : 0.999971696116
- Poisson Solver:
- BC : Free
- Box : [ 81, 81, 81 ]
- MPI tasks : 1
- Electric Dipole Moment (AU):
- P vector : [ 1.9305E-03, 1.9305E-03, 1.9305E-03 ]
- norm(P) : 3.343769E-03
- Electric Dipole Moment (Debye):
- P vector : [ 4.9069E-03, 4.9069E-03, 4.9069E-03 ]
- norm(P) : 8.499013E-03
- Writing electronic density in file : electronic_density
- Writing Hartree potential in file : hartree_potential
- Calculate local forces: {Leaked force: 0.00000E+00}
- Calculate Non Local forces : No
- Average noise forces: {x: -8.79502427E-03, y: -8.79502427E-03, z: -8.79502427E-03,
- total: 1.52334289E-02}
- Clean forces norm (Ha/Bohr): {maxval: 0.000000000000E+00, fnrm2: 0.000000000000E+00}
- Raw forces norm (Ha/Bohr): {maxval: 1.523342889455E-02, fnrm2: 2.320573558854E-04}
- #--------------------------------------------------------------------------- Atomic Forces
- Atomic Forces (Ha/Bohr):
- - {H: [ 0.000000000000E+00, 0.000000000000E+00, 0.000000000000E+00]} # 0001
- #-------------------------------- Warnings obtained during the run, check their relevance!
- WARNINGS:
- - Chosen Grid spacings seem too high for the H atom type. At you own risk!
- - Odd number of electrons, no closed shell system
- #-------------------------------------------------------------------- Timing for root process
- Timings for root process:
- CPU time (s) : 27.46
- Elapsed time (s) : 13.94
- Memory Consumption Report:
- Tot. No. of Allocations : 1362
- Tot. No. of Deallocations : 1362
- Remaining Memory (B) : 0
- Memory occupation:
- Peak Value (MB) : 69.472
- for the array : wz
- in the routine : input_wf
- Memory Peak of process : 53.992 MB
- Max No. of dictionaries used : 2902 #( 838 still in use)
- Number of dictionary folders allocated: 1
diff --git a/tests/data/parsers/bigdft/output.out b/tests/data/parsers/bigdft/output.out
deleted file mode 100644
index 0279db2fc876fd0bfed2cb6ba3c31246b4b4521c..0000000000000000000000000000000000000000
--- a/tests/data/parsers/bigdft/output.out
+++ /dev/null
@@ -1,707 +0,0 @@
----
- Code logo:
- "__________________________________ A fast and precise DFT wavelet code
- | | | | | |
- | | | | | | BBBB i gggggg
- |_____|_____|_____|_____|_____| B B g
- | | : | : | | | B B i g
- | |-0+--|-0+--| | | B B i g g
- |_____|__:__|__:__|_____|_____|___ BBBBB i g g
- | : | | | : | | B B i g g
- |--+0-| | |-0+--| | B B iiii g g
- |__:__|_____|_____|__:__|_____| B B i g g
- | | : | : | | | B BBBB i g g
- | |-0+--|-0+--| | | B iiiii gggggg
- |_____|__:__|__:__|_____|_____|__BBBBB
- | | | | : | | TTTTTTTTT
- | | | |--+0-| | DDDDDD FFFFF T
- |_____|_____|_____|__:__|_____| D D F TTTT T
- | | | | : | |D D F T T
- | | | |--+0-| |D D FFFF T T
- |_____|_____|_____|__:__|_____|D___ D F T T
- | | | : | | |D D F TTTTT
- | | |--+0-| | | D D F T T
- |_____|_____|__:__|_____|_____| D F T T
- | | | | | | D T T
- | | | | | | DDDDDD F TTTT
- |_____|_____|_____|_____|_____|______ www.bigdft.org "
-
- Reference Paper : The Journal of Chemical Physics 129, 014109 (2008)
- Version Number : 1.8
- Timestamp of this run : 2016-11-11 13:02:23.583
- Root process Hostname : lenovo700
- Number of MPI tasks : 1
- OpenMP parallelization : Yes
- Maximal OpenMP threads per MPI task : 8
- #------------------------------------------------------------------ Code compiling options
- Compilation options:
- Configure arguments:
- " '--prefix' '/home/lauri/bigdft-suite/build/install' 'FC=mpif90' 'FCFLAGS=-O2
- -fopenmp' 'CFLAGS=-O2 -fopenmp' 'LIBS=-llapack -lblas -ldl'
- 'LDFLAGS=-L/home/lauri/bigdft-suite/build/install/lib '
- 'C_INCLUDE_PATH=/home/lauri/bigdft-suite/build/install/include'
- 'PKG_CONFIG_PATH=/home/lauri/bigdft-suite/build/install/lib/pkgconfig:/home/lauri/bigdft
- -suite/build/install/share/pkgconfig:/usr/lib/x86_64-linux-gnu/pkgconfig:/usr/lib/pkgcon
- fig:/usr/share/pkgconfig'"
- Compilers (CC, FC, CXX) : [ gcc, mpif90, g++ ]
- Compiler flags:
- CFLAGS : -O2 -fopenmp
- FCFLAGS : -O2 -fopenmp
- CXXFLAGS : -g -O2
- #------------------------------------------------------------------------ Input parameters
- radical : null
- outdir : ./
- logfile : No
- run_from_files : Yes
- psolver:
- kernel:
- screening : 0 # Mu screening parameter
- isf_order : 16 # Order of the Interpolating Scaling Function family
- stress_tensor : Yes # Triggers the calculation of the stress tensor
- environment:
- cavity : none # Type of the cavity
- cavitation : Yes # Triggers the evaluation of the extra cavitation terms
- gammaS : 72.0 # Cavitation term, surface tension of the solvent [dyn/cm]
- alphaS : -22.0 # Proportionality of repulsion free energy in term of the surface integral [dyn/cm]
- betaV : -0.35 # Proportionality of dispersion free energy in term of volume integral [GPa]
- input_guess : Yes # Triggers the input guess procedure of gps_algorithm
- fd_order : 16 # Order of the Finite-difference derivatives for the GPS solver
- itermax : 50 # Maximum number of iterations of the GPS outer loop
- minres : 1.e-8 # Convergence threshold of the loop
- pb_method : none # Defines the method for the Poisson Boltzmann Equation
- setup:
- accel : none # Material Acceleration
- taskgroup_size : 0 # Size of the taskgroups of the Poisson Solver
- global_data : No # Charge density and Electrostatic potential are given by global arrays
- verbose : Yes # Verbosity switch
- output : none # Quantities to be plotted after the main solver routine
- dft:
- hgrids: [0.45, 0.45, 0.45] # Grid spacing in the three directions (bohr)
- rmult: [5., 8.] # c(f)rmult*radii_cf(:,1(2))=coarse(fine) atom-based radius
- ixc : 1 # Exchange-correlation parameter (LDA=1,PBE=11)
- qcharge : 0 # Charge of the system. Can be integer or real.
- elecfield: [0., 0., 0.] # Electric field (Ex,Ey,Ez)
- nspin : 1 # Spin polarization treatment
- mpol : 0 # Total magnetic moment
- gnrm_cv : 1.e-4 # convergence criterion gradient
- itermax : 50 # Max. iterations of wfn. opt. steps
- itermin : 0 # Minimal iterations of wfn. optimzed steps
- nrepmax : 1 # Max. number of re-diag. runs
- ncong : 6 # No. of CG it. for preconditioning eq.
- idsx : 6 # Wfn. diis history
- dispersion : 0 # Dispersion correction potential (values 1,2,3,4,5), 0=none
- inputpsiid : 0 # Input guess wavefunctions
- output_wf : 0 # Output of the support functions
- output_denspot : 0 # Output of the density or the potential
- rbuf : 0. # Length of the tail (AU)
- ncongt : 30 # No. of tail CG iterations
- norbv : 0 # Davidson subspace dimension (No. virtual orbitals)
- nvirt : 0 # No. of virtual orbs
- nplot : 0 # No. of plotted orbs
- gnrm_cv_virt : 1.e-4 # convergence criterion gradient for virtual orbitals
- itermax_virt : 50 # Max. iterations of wfn. opt. steps for virtual orbitals
- disablesym : No # Disable the symmetry detection
- external_potential:
- values : __not_a_value__
- calculate_strten : Yes # Boolean to activate the calculation of the stress tensor. Might be set to No for
- # performance reasons
- plot_mppot_axes: [-1, -1, -1] # Plot the potential generated by the multipoles along axes through this
- # point. Negative values mean no plot.
- plot_pot_axes: [-1, -1, -1] # Plot the potential along axes through this point. Negative values mean
- # no plot.
- occupancy_control : None # Dictionary of the atomic matrices to be applied for a given iteration number
- itermax_occ_ctrl : 0 # Number of iterations of occupancy control scheme. Should be between itermin and
- # itermax
- output:
- atomic_density_matrix : None # Dictionary of the atoms for which the atomic density matrix has to be plotted
- kpt:
- method : manual # K-point sampling method
- kpt: # Kpt coordinates
- - [0., 0., 0.]
- wkpt: [1.] # Kpt weights
- bands : No # For doing band structure calculation
- geopt:
- method : none # Geometry optimisation method
- ncount_cluster_x : 1 # Maximum number of force evaluations
- frac_fluct : 1. # Fraction of force fluctuations. Stop if fmax < forces_fluct*frac_fluct
- forcemax : 0. # Max forces criterion when stop
- randdis : 0. # Random displacement amplitude
- betax : 4. # Stepsize for the geometry optimization
- beta_stretchx : 5e-1 # Stepsize for steepest descent in stretching mode direction (only if in biomode)
- md:
- mdsteps : 0 # Number of MD steps
- print_frequency : 1 # Printing frequency for energy.dat and Trajectory.xyz files
- temperature : 300.d0 # Initial temperature in Kelvin
- timestep : 20.d0 # Time step for integration (in a.u.)
- no_translation : No # Logical input to set translational correction
- thermostat : none # Activates a thermostat for MD
- wavefunction_extrapolation : 0 # Activates the wavefunction extrapolation for MD
- restart_nose : No # Restart Nose Hoover Chain information from md.restart
- restart_pos : No # Restart nuclear position information from md.restart
- restart_vel : No # Restart nuclear velocities information from md.restart
- mix:
- iscf : 0 # Mixing parameters
- itrpmax : 1 # Maximum number of diagonalisation iterations
- rpnrm_cv : 1.e-4 # Stop criterion on the residue of potential or density
- norbsempty : 0 # No. of additional bands
- tel : 0. # Electronic temperature
- occopt : 1 # Smearing method
- alphamix : 0. # Multiplying factors for the mixing
- alphadiis : 2. # Multiplying factors for the electronic DIIS
- sic:
- sic_approach : none # SIC (self-interaction correction) method
- sic_alpha : 0. # SIC downscaling parameter
- tddft:
- tddft_approach : none # Time-Dependent DFT method
- decompose_perturbation : none # Indicate the directory of the perturbation to be decomposed in the basis of empty
- # states
- mode:
- method : dft # Run method of BigDFT call
- add_coulomb_force : No # Boolean to add coulomb force on top of any of above selected force
- perf:
- debug : No # Debug option
- profiling_depth : -1 # maximum level of the profiling for the tracking of the routines
- fftcache : 8192 # Cache size for the FFT
- accel : NO # Acceleration (hardware)
- ocl_platform : ~ # Chosen OCL platform
- ocl_devices : ~ # Chosen OCL devices
- blas : No # CUBLAS acceleration
- projrad : 15. # Radius of the projector as a function of the maxrad
- exctxpar : OP2P # Exact exchange parallelisation scheme
- ig_diag : Yes # Input guess (T=Direct, F=Iterative) diag. of Ham.
- ig_norbp : 5 # Input guess Orbitals per process for iterative diag.
- ig_blocks: [300, 800] # Input guess Block sizes for orthonormalisation
- ig_tol : 1.0e-4 # Input guess Tolerance criterion
- methortho : 0 # Orthogonalisation
- rho_commun : DEF # Density communication scheme (DBL, RSC, MIX)
- unblock_comms : OFF # Overlap Communications of fields (OFF,DEN,POT)
- linear : OFF # Linear Input Guess approach
- tolsym : 1.0e-8 # Tolerance for symmetry detection
- signaling : No # Expose calculation results on Network
- signaltimeout : 0 # Time out on startup for signal connection (in seconds)
- domain : ~ # Domain to add to the hostname to find the IP
- inguess_geopt : 0 # Input guess to be used during the optimization
- store_index : Yes # Store indices or recalculate them for linear scaling
- verbosity : 2 # Verbosity of the output
- psp_onfly : Yes # Calculate pseudopotential projectors on the fly
- multipole_preserving : No # (EXPERIMENTAL) Preserve the multipole moment of the ionic density
- mp_isf : 16 # (EXPERIMENTAL) Interpolating scaling function or lifted dual order for the multipole
- # preserving
- pdsyev_blocksize : -8 # SCALAPACK linear scaling blocksize
- pdgemm_blocksize : -8 # SCALAPACK linear scaling blocksize
- maxproc_pdsyev : 4 # SCALAPACK linear scaling max num procs
- maxproc_pdgemm : 4 # SCALAPACK linear scaling max num procs
- ef_interpol_det : 1.e-12 # FOE max determinant of cubic interpolation matrix
- ef_interpol_chargediff : 1.0 # FOE max charge difference for interpolation
- mixing_after_inputguess : 1 # Mixing step after linear input guess
- iterative_orthogonalization : No # Iterative_orthogonalization for input guess orbitals
- check_sumrho : 1 # Enables linear sumrho check
- check_overlap : 1 # Enables linear overlap check
- experimental_mode : No # Activate the experimental mode in linear scaling
- write_orbitals : 0 # Linear scaling write KS orbitals for cubic restart (might take lot of disk space!)
- explicit_locregcenters : No # Linear scaling explicitly specify localization centers
- calculate_KS_residue : Yes # Linear scaling calculate Kohn-Sham residue
- intermediate_forces : No # Linear scaling calculate intermediate forces
- kappa_conv : 0.1 # Exit kappa for extended input guess (experimental mode)
- evbounds_nsatur : 3 # Number of FOE cycles before the eigenvalue bounds are shrinked (linear)
- evboundsshrink_nsatur : 4 # maximal number of unsuccessful eigenvalue bounds shrinkings
- calculate_gap : No # linear scaling calculate the HOMO LUMO gap
- loewdin_charge_analysis : No # linear scaling perform a Loewdin charge analysis at the end of the calculation
- coeff_weight_analysis : No # linear scaling perform a Loewdin charge analysis of the coefficients for fragment
- # calculations
- check_matrix_compression : Yes # linear scaling perform a check of the matrix compression routines
- correction_co_contra : Yes # linear scaling correction covariant / contravariant gradient
- fscale_lowerbound : 5.e-3 # linear scaling lower bound for the error function decay length
- fscale_upperbound : 5.e-2 # linear scaling upper bound for the error function decay length
- FOE_restart : 0 # Restart method to be used for the FOE method
- imethod_overlap : 1 # method to calculate the overlap matrices (1=old, 2=new)
- enable_matrix_taskgroups : True # enable the matrix taskgroups
- hamapp_radius_incr : 8 # radius enlargement for the Hamiltonian application (in grid points)
- adjust_kernel_iterations : True # enable the adaptive ajustment of the number of kernel iterations
- adjust_kernel_threshold : True # enable the adaptive ajustment of the kernel convergence threshold according to the
- # support function convergence
- wf_extent_analysis : False # perform an analysis of the extent of the support functions (and possibly KS orbitals)
- foe_gap : False # Use the FOE method to calculate the HOMO-LUMO gap at the end of a calculation
- lin_general:
- hybrid : No # activate the hybrid mode; if activated, only the low accuracy values will be relevant
- nit: [100, 100] # number of iteration with low/high accuracy
- rpnrm_cv: [1.e-12, 1.e-12] # convergence criterion for low/high accuracy
- conf_damping : -0.5 # how the confinement should be decreased, only relevant for hybrid mode; negative ->
- # automatic
- taylor_order : 0 # order of the Taylor approximation; 0 -> exact
- max_inversion_error : 1.d0 # linear scaling maximal error of the Taylor approximations to calculate the inverse of
- # the overlap matrix
- output_wf : 0 # output basis functions; 0 no output, 1 formatted output, 2 Fortran bin, 3 ETSF
- output_mat : 0 # output sparse matrices; 0 no output, 1 formatted sparse, 11 formatted dense, 21
- # formatted both
- output_coeff : 0 # output KS coefficients; 0 no output, 1 formatted output
- output_fragments : 0 # output support functions, kernel and coeffs; 0 fragments and full system, 1
- # fragments only, 2 full system only
- kernel_restart_mode : 0 # method for restarting kernel; 0 kernel, 1 coefficients, 2 random, 3 diagonal, 4
- # support function weights
- kernel_restart_noise : 0.0d0 # add random noise to kernel or coefficients when restarting
- frag_num_neighbours : 0 # number of neighbours to output for each fragment
- frag_neighbour_cutoff : 12.0d0 # number of neighbours to output for each fragment
- cdft_lag_mult_init : 0.05d0 # CDFT initial value for Lagrange multiplier
- cdft_conv_crit : 1.e-2 # CDFT convergence threshold for the constrained charge
- calc_dipole : No # calculate dipole
- calc_quadrupole : No # calculate quadrupole
- subspace_diag : No # diagonalization at the end
- extra_states : 0 # Number of extra states to include in support function and kernel optimization (dmin
- # only), must be equal to norbsempty
- calculate_onsite_overlap : No # calculate the onsite overlap matrix (has only an effect if the matrices are all
- # written to disk)
- charge_multipoles : 0 # Calculate the atom-centered multipole coefficients; 0 no, 1 old approach Loewdin, 2
- # new approach Projector
- support_function_multipoles : False # Calculate the multipole moments of the support functions
- plot_locreg_grids : False # plot the scaling function and wavelets grid of each localization region
- calculate_FOE_eigenvalues: [0, -1] # First and last eigenvalue to be calculated using the FOE procedure
- precision_FOE_eigenvalues : 5.e-3 # decay length of the error function used to extract the eigenvalues (i.e. something like
- # the resolution)
- lin_basis:
- nit: [4, 5] # maximal number of iterations in the optimization of the
- # support functions
- nit_ig : 50 # maximal number of iterations to optimize the support functions in the extended input
- # guess (experimental mode only)
- idsx: [6, 6] # DIIS history for optimization of the support functions
- # (low/high accuracy); 0 -> SD
- gnrm_cv: [1.e-2, 1.e-4] # convergence criterion for the optimization of the support functions
- # (low/high accuracy)
- gnrm_ig : 1.e-3 # convergence criterion for the optimization of the support functions in the extended
- # input guess (experimental mode only)
- deltae_cv : 1.e-4 # total relative energy difference to stop the optimization ('experimental_mode' only)
- gnrm_dyn : 1.e-4 # dynamic convergence criterion ('experimental_mode' only)
- min_gnrm_for_dynamic : 1.e-3 # minimal gnrm to active the dynamic gnrm criterion
- alpha_diis : 1.0 # multiplicator for DIIS
- alpha_sd : 1.0 # initial step size for SD
- nstep_prec : 5 # number of iterations in the preconditioner
- fix_basis : 1.e-10 # fix the support functions if the density change is below this threshold
- correction_orthoconstraint : 1 # correction for the slight non-orthonormality in the orthoconstraint
- orthogonalize_ao : Yes # Orthogonalize the atomic orbitals used as input guess
- lin_kernel:
- nstep: [1, 1] # number of steps taken when updating the coefficients via
- # direct minimization for each iteration of
- # the density kernel loop
- nit: [5, 5] # number of iterations in the (self-consistent)
- # optimization of the density kernel
- idsx_coeff: [0, 0] # DIIS history for direct mininimization
- idsx: [0, 0] # mixing method; 0 -> linear mixing, >=1 -> Pulay mixing
- alphamix: [0.5, 0.5] # mixing parameter (low/high accuracy)
- gnrm_cv_coeff: [1.e-5, 1.e-5] # convergence criterion on the gradient for direct minimization
- rpnrm_cv: [1.e-10, 1.e-10] # convergence criterion (change in density/potential) for the kernel
- # optimization
- linear_method : DIAG # method to optimize the density kernel
- mixing_method : DEN # quantity to be mixed
- alpha_sd_coeff : 0.2 # initial step size for SD for direct minimization
- alpha_fit_coeff : No # Update the SD step size by fitting a quadratic polynomial
- eval_range_foe: [-0.5, 0.5] # Lower and upper bound of the eigenvalue spectrum, will be adjusted
- # automatically if chosen unproperly
- fscale_foe : 2.e-2 # decay length of the error function
- coeff_scaling_factor : 1.0 # factor to scale the gradient in direct minimization
- pexsi_npoles : 40 # number of poles used by PEXSI
- pexsi_mumin : -1.0 # Initial guess for the lower bound of the chemical potential used by PEXSI
- pexsi_mumax : 1.0 # initial guess for the upper bound of the chemical potential used by PEXSI
- pexsi_mu : 0.5 # initial guess for the chemical potential used by PEXSI
- pexsi_temperature : 1.e-3 # temperature used by PEXSI
- pexsi_tol_charge : 1.e-3 # charge tolerance used PEXSI
- lin_basis_params:
- nbasis : 4 # Number of support functions per atom
- ao_confinement : 8.3e-3 # Prefactor for the input guess confining potential
- confinement: [8.3e-3, 0.0] # Prefactor for the confining potential (low/high accuracy)
- rloc: [7.0, 7.0] # Localization radius for the support functions
- rloc_kernel : 9.0 # Localization radius for the density kernel
- rloc_kernel_foe : 14.0 # cutoff radius for the FOE matrix vector multiplications
- psppar.N:
- Pseudopotential type : HGH-K
- Atomic number : 7
- No. of Electrons : 5
- Pseudopotential XC : 1
- Local Pseudo Potential (HGH convention):
- Rloc : 0.28917923
- Coefficients (c1 .. c4): [-12.23481988, 1.76640728, 0.0, 0.0]
- NonLocal PSP Parameters:
- - Channel (l) : 0
- Rloc : 0.25660487
- h_ij terms: [13.55224272, 0.0, 0.0, 0.0, 0.0, 0.0]
- - Channel (l) : 1
- Rloc : 0.27013369
- h_ij terms: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- Source : Hard-Coded
- Radii of active regions (AU):
- Coarse : 1.370256482166319
- Fine : 0.25660487
- Coarse PSP : 0.50650066875
- Source : Hard-Coded
- posinp:
- #---------------------------------------------- Atomic positions (by default bohr units)
- units : angstroem
- positions:
- - N: [0.0, 0.0, 0.0]
- - N: [0.0, 0.0, 1.114989995956421]
- properties:
- format : xyz
- source : posinp.xyz
- #--------------------------------------------------------------------------------------- |
- Data Writing directory : ./
- #-------------------------------------------------- Input Atomic System (file: posinp.xyz)
- Atomic System Properties:
- Number of atomic types : 1
- Number of atoms : 2
- Types of atoms : [ N ]
- Boundary Conditions : Free #Code: F
- Number of Symmetries : 0
- Space group : disabled
- #------------------------------ Geometry optimization Input Parameters (file: input.geopt)
- Geometry Optimization Parameters:
- Maximum steps : 1
- Algorithm : none
- Random atomic displacement : 0.0E+00
- Fluctuation in forces : 1.0E+00
- Maximum in forces : 0.0E+00
- Steepest descent step : 4.0E+00
- Material acceleration : No #iproc=0
- #------------------------------------------------------------------------ Input parameters
- DFT parameters:
- eXchange Correlation:
- XC ID : &ixc 1
- Exchange-Correlation reference : "XC: Teter 93"
- XC functional implementation : ABINIT
- Spin polarization : No
- Basis set definition:
- Suggested Grid Spacings (a0) : [ 0.45, 0.45, 0.45 ]
- Coarse and Fine Radii Multipliers : [ 5.0, 8.0 ]
- Self-Consistent Cycle Parameters:
- Wavefunction:
- Gradient Norm Threshold : &gnrm_cv 1.0E-04
- CG Steps for Preconditioner : 6
- DIIS History length : 6
- Max. Wfn Iterations : &itermax 50
- Max. Subspace Diagonalizations : 1
- Input wavefunction policy : INPUT_PSI_LCAO # 0
- Output wavefunction policy : NONE # 0
- Output grid policy : NONE # 0
- Virtual orbitals : 0
- Number of plotted density orbitals: 0
- Density/Potential:
- Max. Iterations : 1
- Post Optimization Parameters:
- Finite-Size Effect estimation:
- Scheduled : No
- #----------------------------------------------------------------------- System Properties
- Properties of atoms in the system:
- - Symbol : N #Type No. 01
- No. of Electrons : 5
- No. of Atoms : 2
- Radii of active regions (AU):
- Coarse : 1.37026
- Fine : 0.25660
- Coarse PSP : 0.50650
- Source : Hard-Coded
- Grid Spacing threshold (AU) : 0.64
- Pseudopotential type : HGH-K
- Local Pseudo Potential (HGH convention):
- Rloc : 0.28918
- Coefficients (c1 .. c4) : [ -12.23482, 1.76641, 0.00000, 0.00000 ]
- NonLocal PSP Parameters:
- - Channel (l) : 0
- Rloc : 0.25660
- h_ij matrix:
- - [ 13.55224, 0.00000, 0.00000 ]
- - [ 0.00000, 0.00000, 0.00000 ]
- - [ 0.00000, 0.00000, 0.00000 ]
- No. of projectors : 1
- PSP XC : "XC: Teter 93"
- #----------------------------------------------- Atom Positions (specified and grid units)
- Atomic structure:
- Units : angstroem
- Positions:
- - N: [ 3.571946174, 3.571946174, 3.609775538] # [ 15.00, 15.00, 15.16 ] 0001
- - N: [ 3.571946174, 3.571946174, 4.724765534] # [ 15.00, 15.00, 19.84 ] 0002
- Rigid Shift Applied (AU) : [ 6.7500, 6.7500, 6.8215 ]
- #------------------------------------------------------------------------- Grid properties
- Box Grid spacings : [ 0.4500, 0.4500, 0.4500 ]
- Sizes of the simulation domain:
- AU : [ 13.500, 13.500, 15.750 ]
- Angstroem : [ 7.1439, 7.1439, 8.3345 ]
- Grid Spacing Units : [ 30, 30, 35 ]
- High resolution region boundaries (GU):
- From : [ 11, 11, 11 ]
- To : [ 19, 19, 24 ]
- High Res. box is treated separately : Yes
- #------------------------------------------------------------------- Kernel Initialization
- Poisson Kernel Initialization:
- #---------------------------------------------------------------------- Input parameters
- kernel:
- screening : 0 # Mu screening parameter
- isf_order : 16 # Order of the Interpolating Scaling Function family
- stress_tensor : Yes # Triggers the calculation of the stress tensor
- environment:
- cavity : none # Type of the cavity
- cavitation : Yes # Triggers the evaluation of the extra cavitation terms
- gammaS : 72.0 # Cavitation term, surface tension of the solvent [dyn/cm]
- alphaS : -22.0 # Proportionality of repulsion free energy in term of the surface integral [dyn/cm]
- betaV : -0.35 # Proportionality of dispersion free energy in term of volume integral [GPa]
- input_guess : Yes # Triggers the input guess procedure of gps_algorithm
- fd_order : 16 # Order of the Finite-difference derivatives for the GPS solver
- itermax : 50 # Maximum number of iterations of the GPS outer loop
- minres : 1.e-8 # Convergence threshold of the loop
- pb_method : none # Defines the method for the Poisson Boltzmann Equation
- setup:
- accel : none # Material Acceleration
- taskgroup_size : 0 # Size of the taskgroups of the Poisson Solver
- global_data : No # Charge density and Electrostatic potential are given by global arrays
- verbose : Yes # Verbosity switch
- output : none # Quantities to be plotted after the main solver routine
- MPI tasks : 1
- OpenMP threads per MPI task : 8
- Poisson Kernel Creation:
- Boundary Conditions : Free
- Memory Requirements per MPI task:
- Density (MB) : 7.38
- Kernel (MB) : 7.61
- Full Grid Arrays (MB) : 6.38
- Wavefunctions Descriptors, full simulation domain:
- Coarse resolution grid:
- No. of segments : 876
- No. of points : 18172
- Fine resolution grid:
- No. of segments : 110
- No. of points : 702
- #---------------------------------------------------------------------- Occupation Numbers
- Total Number of Electrons : 10
- Spin treatment : Averaged
- Orbitals Repartition:
- MPI tasks 0- 0 : 5
- Total Number of Orbitals : 5
- Input Occupation Numbers:
- - Occupation Numbers: {Orbitals No. 1-5: 2.0000}
- Wavefunctions memory occupation for root MPI process: 0 MB 901 KB 816 B
- NonLocal PSP Projectors Descriptors:
- Creation strategy : On-the-fly
- Total number of projectors : 2
- Total number of components : 5905
- Percent of zero components : 14
- Size of workspaces : 23636
- Maximum size of masking arrays for a projector: 951
- Cumulative size of masking arrays : 1902
- Communication checks:
- Transpositions : Yes
- Reverse transpositions : Yes
- #-------------------------------------------------------- Estimation of Memory Consumption
- Memory requirements for principal quantities (MiB.KiB):
- Subspace Matrix : 0.1 # (Number of Orbitals: 5)
- Single orbital : 0.181 # (Number of Components: 23086)
- All (distributed) orbitals : 1.780 # (Number of Orbitals per MPI task: 5)
- Wavefunction storage size : 12.338 # (DIIS/SD workspaces included)
- Nonlocal Pseudopotential Arrays : 0.47
- Full Uncompressed (ISF) grid : 6.391
- Workspaces storage size : 0.477
- Accumulated memory requirements during principal run stages (MiB.KiB):
- Kernel calculation : 83.719
- Density Construction : 51.909
- Poisson Solver : 79.48
- Hamiltonian application : 52.243
- Orbitals Orthonormalization : 52.243
- Estimated Memory Peak (MB) : 83
- Ion-Ion interaction energy : 1.18650663422787E+01
- #---------------------------------------------------------------- Ionic Potential Creation
- Total ionic charge : -10.000000000000
- Poisson Solver:
- BC : Free
- Box : [ 91, 91, 101 ]
- MPI tasks : 1
- Interaction energy ions multipoles : 0.0
- Interaction energy multipoles multipoles: 0.0
- #----------------------------------- Wavefunctions from PSP Atomic Orbitals Initialization
- Input Hamiltonian:
- Total No. of Atomic Input Orbitals : 8
- Atomic Input Orbital Generation:
- - {Atom Type: N, Electronic configuration: {
- s: [ 2.00],
- p: [ 1.00, 1.00, 1.00]}}
- Wavelet conversion succeeded : Yes
- Deviation from normalization : 2.05E-05
- GPU acceleration : No
- Total electronic charge : 9.999998731141
- Poisson Solver:
- BC : Free
- Box : [ 91, 91, 101 ]
- MPI tasks : 1
- Expected kinetic energy : 13.9048146790
- Energies: {Ekin: 1.39077628900E+01, Epot: -2.18665699073E+01, Enl: 2.33310272888E+00,
- EH: 2.73028082106E+01, EXC: -4.69901727500E+00, EvXC: -6.15435941415E+00}
- EKS : -1.96081040175154442E+01
- Input Guess Overlap Matrices: {Calculated: Yes, Diagonalized: Yes}
- #Eigenvalues and New Occupation Numbers
- Orbitals: [
- {e: -1.040786533967E+00, f: 2.0000}, # 00001
- {e: -5.272089296364E-01, f: 2.0000}, # 00002
- {e: -4.411025209214E-01, f: 2.0000}, # 00003
- {e: -4.411012163712E-01, f: 2.0000}, # 00004
- {e: -3.946499923151E-01, f: 2.0000}, # 00005
- {e: -1.011703410493E-01, f: 0.0000}, # 00006
- {e: -1.011696286352E-01, f: 0.0000}, # 00007
- {e: 6.775799490560E-01, f: 0.0000}] # 00008
- IG wavefunctions defined : Yes
- Accuracy estimation for this run:
- Energy : 2.95E-03
- Convergence Criterion : 5.90E-04
- #------------------------------------------------------------------- Self-Consistent Cycle
- Ground State Optimization:
- - Hamiltonian Optimization: &itrp001
- - Subspace Optimization: &itrep001-01
- Wavefunctions Iterations:
- - { #---------------------------------------------------------------------- iter: 1
- GPU acceleration: No, Total electronic charge: 9.999998907187,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.31555268971E+01, Epot: -2.15786908762E+01, Enl: 1.86116449489E+00,
- EH: 2.63308588225E+01, EXC: -4.58275164847E+00, EvXC: -6.00085488206E+00},
- iter: 1, EKS: -1.96096887307935432E+01, gnrm: 3.17E-01, D: -1.58E-03,
- DIIS weights: [ 1.00E+00, 1.00E+00], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 2
- GPU acceleration: No, Total electronic charge: 9.999998911635,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.44508411437E+01, Epot: -2.17197324334E+01, Enl: 1.88603924516E+00,
- EH: 2.78363997504E+01, EXC: -4.81126269619E+00, EvXC: -6.30251508668E+00},
- iter: 2, EKS: -1.98629330621171434E+01, gnrm: 1.01E-01, D: -2.53E-01,
- DIIS weights: [-3.44E-02, 1.03E+00, -3.69E-03], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 3
- GPU acceleration: No, Total electronic charge: 9.999998874101,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.44411869578E+01, Epot: -2.17469810499E+01, Enl: 1.75966471693E+00,
- EH: 2.76796262320E+01, EXC: -4.77628572993E+00, EvXC: -6.25642597000E+00},
- iter: 3, EKS: -1.98805490248799117E+01, gnrm: 4.16E-02, D: -1.76E-02,
- DIIS weights: [-4.35E-02, -3.03E-01, 1.35E+00, -1.53E-04], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 4
- GPU acceleration: No, Total electronic charge: 9.999998826002,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45294911882E+01, Epot: -2.18293843168E+01, Enl: 1.76650692353E+00,
- EH: 2.76953336562E+01, EXC: -4.77679601676E+00, EvXC: -6.25714802956E+00},
- iter: 4, EKS: -1.98833015062267933E+01, gnrm: 1.08E-02, D: -2.75E-03,
- DIIS weights: [ 8.60E-03, 2.87E-03, -1.93E-01, 1.18E+00, -9.40E-06],
- Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 5
- GPU acceleration: No, Total electronic charge: 9.999998813322,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45429965684E+01, Epot: -2.18430956587E+01, Enl: 1.75560375950E+00,
- EH: 2.76838108599E+01, EXC: -4.77502857050E+00, EvXC: -6.25481901477E+00},
- iter: 5, EKS: -1.98834494042030414E+01, gnrm: 3.62E-03, D: -1.48E-04,
- DIIS weights: [-2.13E-04, 2.09E-02, -6.57E-02, -2.13E-01, 1.26E+00, -9.07E-07],
- Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 6
- GPU acceleration: No, Total electronic charge: 9.999998809276,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45534057718E+01, Epot: -2.18517502440E+01, Enl: 1.75534551625E+00,
- EH: 2.76854781867E+01, EXC: -4.77548415617E+00, EvXC: -6.25542157493E+00},
- iter: 6, EKS: -1.98834733816428653E+01, gnrm: 1.79E-03, D: -2.40E-05,
- DIIS weights: [-6.18E-04, -8.84E-03, 3.93E-02, -1.23E-02, -5.50E-01, 1.53E+00,
- -1.56E-07], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 7
- GPU acceleration: No, Total electronic charge: 9.999998808800,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45574354724E+01, Epot: -2.18545160038E+01, Enl: 1.75424344147E+00,
- EH: 2.76856816500E+01, EXC: -4.77559071591E+00, EvXC: -6.25556259134E+00},
- iter: 7, EKS: -1.98834805221821824E+01, gnrm: 9.80E-04, D: -7.14E-06,
- DIIS weights: [ 6.35E-04, 2.49E-04, -1.39E-02, 1.30E-01, -7.02E-01, 1.59E+00,
- -4.82E-08], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 8
- GPU acceleration: No, Total electronic charge: 9.999998808955,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45585865976E+01, Epot: -2.18552611953E+01, Enl: 1.75369436303E+00,
- EH: 2.76855477173E+01, EXC: -4.77561167104E+00, EvXC: -6.25559037882E+00},
- iter: 8, EKS: -1.98834829018645678E+01, gnrm: 4.87E-04, D: -2.38E-06,
- DIIS weights: [-1.25E-03, -2.64E-03, 1.22E-02, 1.50E-01, -1.11E+00, 1.95E+00,
- -7.65E-09], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 9
- GPU acceleration: No, Total electronic charge: 9.999998809025,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45591635735E+01, Epot: -2.18555567520E+01, Enl: 1.75332018231E+00,
- EH: 2.76854604236E+01, EXC: -4.77562597888E+00, EvXC: -6.25560937964E+00},
- iter: 9, EKS: -1.98834836767451435E+01, gnrm: 1.31E-04, D: -7.75E-07,
- DIIS weights: [-1.64E-03, -9.38E-03, 7.64E-02, -3.50E-02, -4.11E-01, 1.38E+00,
- -6.64E-10], Orthogonalization Method: 0}
- - { #--------------------------------------------------------------------- iter: 10
- GPU acceleration: No, Total electronic charge: 9.999998809003,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45591939430E+01, Epot: -2.18555654633E+01, Enl: 1.75324569292E+00,
- EH: 2.76854068846E+01, EXC: -4.77562353252E+00, EvXC: -6.25560617828E+00},
- iter: 10, EKS: -1.98834837239079647E+01, gnrm: 3.36E-05, D: -4.72E-08,
- DIIS weights: [ 2.51E-03, -1.69E-02, 3.31E-02, 5.80E-02, -4.50E-01, 1.37E+00,
- -6.80E-11], Orthogonalization Method: 0}
- - &FINAL001 { #---------------------------------------------------------- iter: 11
- GPU acceleration: No, Total electronic charge: 9.999998809000,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes,
- iter: 11, EKS: -1.98834837256869790E+01, gnrm: 3.36E-05, D: -1.78E-09, #FINAL
- Energies: {Ekin: 1.45591701402E+01, Epot: -2.18555508038E+01, Enl: 1.75324278714E+00,
- EH: 2.76853941958E+01, EXC: -4.77562153507E+00, EvXC: -6.25560353939E+00,
- Eion: 1.18650663423E+01},
- }
- Non-Hermiticity of Hamiltonian in the Subspace: 4.03E-31
- #Eigenvalues and New Occupation Numbers
- Orbitals: [
- {e: -1.031892602676E+00, f: 2.0000}, # 00001
- {e: -4.970106443181E-01, f: 2.0000}, # 00002
- {e: -4.307276296665E-01, f: 2.0000}, # 00003
- {e: -4.307272896460E-01, f: 2.0000}, # 00004
- {e: -3.812107719151E-01, f: 2.0000}] # 00005
- Last Iteration : *FINAL001
- #---------------------------------------------------------------------- Forces Calculation
- GPU acceleration : No
- Total electronic charge : 9.999998809000
- Poisson Solver:
- BC : Free
- Box : [ 91, 91, 101 ]
- MPI tasks : 1
- Multipole analysis origin : [ 6.75E+00, 6.750000E+00, 7.875000E+00 ]
- Electric Dipole Moment (AU):
- P vector : [ -5.2306E-04, -5.2306E-04, -5.6277E-04 ]
- norm(P) : 9.294589E-04
- Electric Dipole Moment (Debye):
- P vector : [ -1.3295E-03, -1.3295E-03, -1.4304E-03 ]
- norm(P) : 2.362449E-03
- Quadrupole Moment (AU):
- Q matrix:
- - [ 1.1003E+00, 1.2565E-04, 3.0382E-04]
- - [ 1.2565E-04, 1.1003E+00, 3.0382E-04]
- - [ 3.0382E-04, 3.0382E-04, -2.2005E+00]
- trace : -1.83E-12
- Calculate local forces : Yes
- Calculate Non Local forces : Yes
- #-------------------------------------------------------------------- Timing for root process
- Timings for root process:
- CPU time (s) : 21.41
- Elapsed time (s) : 3.27
- BigDFT infocode : 0
- Average noise forces: {x: 1.13964092E-05, y: 1.13964092E-05, z: -1.80910187E-04,
- total: 1.81626683E-04}
- Clean forces norm (Ha/Bohr): {maxval: 5.670554140677E-02, fnrm2: 6.431036852471E-03}
- Raw forces norm (Ha/Bohr): {maxval: 5.683346444573E-02, fnrm2: 6.431070377897E-03}
- #------------------------------------------------------------------------------ Atomic Forces
- Atomic Forces (Ha/Bohr):
- - {N: [-1.694065894509E-21, -3.388131789017E-21, 5.670554140677E-02]} # 0001
- - {N: [ 1.694065894509E-21, 3.388131789017E-21, -5.670554140677E-02]} # 0002
- Energy (Hartree) : -1.98834837256869790E+01
- Force Norm (Hartree/Bohr) : 8.01937457191684022E-02
- Memory Consumption Report:
- Tot. No. of Allocations : 3048
- Tot. No. of Deallocations : 3048
- Remaining Memory (B) : 0
- Memory occupation:
- Peak Value (MB) : 99.892
- for the array : wz
- in the routine : input_wf
- Memory Peak of process : 123.180 MB
- Walltime since initialization : 00:00:03.590597331
- Max No. of dictionaries used : 4494 #( 1019 still in use)
- Number of dictionary folders allocated: 1
diff --git a/tests/data/parsers/nwchem/geo_opt/output.out b/tests/data/parsers/nwchem/geo_opt/output.out
deleted file mode 100644
index 0bc108f80f9732c2dd59b998901e1ac77f2cb7ce..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/geo_opt/output.out
+++ /dev/null
@@ -1,3159 +0,0 @@
- argument 1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O 0.0 0.0 0.0
- H 0.0 0.0 1.0
- H 0.0 1.0 0.0
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft optimize
-================================================================================
-
-
-
-
-
-
- Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
-
-
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
- Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
-
- ACKNOWLEDGMENT
- --------------
-
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
- Job information
- ---------------
-
- hostname = lenovo700
- program = nwchem
- date = Wed Aug 17 11:37:45 2016
-
- compiled = Mon_Feb_15_08:24:17_2016
- source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
- nwchem branch = 6.6
- nwchem revision = 27746
- ga revision = 10594
- input = input.nw
- prefix = input.
- data base = ./input.db
- status = startup
- nproc = 1
- time left = -1s
-
-
-
- Memory information
- ------------------
-
- heap = 13107198 doubles = 100.0 Mbytes
- stack = 13107195 doubles = 100.0 Mbytes
- global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
- total = 52428793 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-
- Directory information
- ---------------------
-
- 0 permanent = .
- 0 scratch = .
-
-
-
-
- NWChem Input Module
- -------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
- ----------------------------------
-
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
-
- C2V symmetry detected
-
- ------
- auto-z
- ------
-
-
- Geometry "geometry" -> ""
- -------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.14142136
- 2 H 1.0000 0.70710678 0.00000000 0.56568542
- 3 H 1.0000 -0.70710678 0.00000000 0.56568542
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 8.8410208052
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value
- ----------- -------- ----- ----- ----- ----- ----- ----------
- 1 Stretch 1 2 1.00000
- 2 Stretch 1 3 1.00000
- 3 Bend 2 1 3 90.00000
-
-
- XYZ format geometry
- -------------------
- 3
- geometry
- O 0.00000000 0.00000000 -0.14142136
- H 0.70710678 0.00000000 0.56568542
- H -0.70710678 0.00000000 0.56568542
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.88973 | 1.00000
- 3 H | 1 O | 1.88973 | 1.00000
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 90.00
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
- library name resolved from: .nwchemrc
- library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-
- Basis "ao basis" -> "" (cartesian)
- -----
- H (Hydrogen)
- ------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 3.38650000E+01 0.025494
- 1 S 5.09479000E+00 0.190373
- 1 S 1.15879000E+00 0.852161
-
- 2 S 3.25840000E-01 1.000000
-
- 3 S 1.02741000E-01 1.000000
-
- O (Oxygen)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 8.58850000E+03 0.001895
- 1 S 1.29723000E+03 0.014386
- 1 S 2.99296000E+02 0.070732
- 1 S 8.73771000E+01 0.240001
- 1 S 2.56789000E+01 0.594797
- 1 S 3.74004000E+00 0.280802
-
- 2 S 4.21175000E+01 0.113889
- 2 S 9.62837000E+00 0.920811
- 2 S 2.85332000E+00 -0.003274
-
- 3 P 4.21175000E+01 0.036511
- 3 P 9.62837000E+00 0.237153
- 3 P 2.85332000E+00 0.819702
-
- 4 S 9.05661000E-01 1.000000
-
- 5 P 9.05661000E-01 1.000000
-
- 6 S 2.55611000E-01 1.000000
-
- 7 P 2.55611000E-01 1.000000
-
- 8 D 1.29200000E+00 1.000000
-
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
-
-
- NWChem Geometry Optimization
- ----------------------------
-
-
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
- maximum gradient threshold (gmax) = 0.000450
- rms gradient threshold (grms) = 0.000300
- maximum cartesian step threshold (xmax) = 0.001800
- rms cartesian step threshold (xrms) = 0.001200
- fixed trust radius (trust) = 0.300000
- maximum step size to saddle (sadstp) = 0.100000
- energy precision (eprec) = 5.0D-06
- maximum number of steps (nptopt) = 20
- initial hessian option (inhess) = 0
- line search option (linopt) = 1
- hessian update option (modupd) = 1
- saddle point option (modsad) = 0
- initial eigen-mode to follow (moddir) = 0
- initial variable to follow (vardir) = 0
- follow first negative mode (firstneg) = T
- apply conjugacy (opcg) = F
- source of zmatrix = autoz
-
-
- -------------------
- Energy Minimization
- -------------------
-
-
- Names of Z-matrix variables
- 1 2 3
-
- Variables with the same non-blank name are constrained to be equal
-
-
- Using diagonal initial Hessian
- Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
-
- --------
- Step 0
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.14142136
- 2 H 1.0000 0.70710678 0.00000000 0.56568542
- 3 H 1.0000 -0.70710678 0.00000000 0.56568542
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 8.8410208052
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 6.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Superposition of Atomic Density Guess
- -------------------------------------
-
- Sum of atomic energies: -75.77574266
-
- Non-variational initial energy
- ------------------------------
-
- Total energy = -75.874278
- 1-e energy = -121.209917
- 2-e energy = 36.494618
- HOMO = -0.460992
- LUMO = 0.060714
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.1
- Time prior to 1st pass: 0.1
-
- Kinetic energy = 76.717720506076
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222098
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184429
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.3783943639 -8.52D+01 3.59D-02 5.01D-01 0.2
-
- Kinetic energy = 74.474080853784
-
- d= 0,ls=0.0,diis 2 -76.3344301008 4.40D-02 2.14D-02 1.02D+00 0.2
-
- Kinetic energy = 76.563499897623
-
- d= 0,ls=0.0,diis 3 -76.4271723440 -9.27D-02 2.42D-03 3.10D-02 0.2
-
- Kinetic energy = 76.195319300833
-
- d= 0,ls=0.0,diis 4 -76.4293867273 -2.21D-03 4.22D-04 3.84D-04 0.3
-
- Kinetic energy = 76.208234186846
-
- d= 0,ls=0.0,diis 5 -76.4294179747 -3.12D-05 4.73D-05 6.17D-06 0.3
-
- Kinetic energy = 76.204164606424
-
- d= 0,ls=0.0,diis 6 -76.4294186114 -6.37D-07 1.12D-06 1.04D-08 0.3
-
-
- Total DFT energy = -76.429418611381
- One electron energy = -122.449124617482
- Coulomb energy = 46.504206560460
- Exchange energy = -8.998933786686
- Correlation energy = -0.326587572885
- Nuclear repulsion energy = 8.841020805213
-
- Numeric. integr. density = 9.999999689633
-
- Total iterative time = 0.3s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.887723D+01 Symmetry=a1
- MO Center= 6.4D-18, 2.2D-19, -1.4D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552160 1 O s 2 0.467343 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.378530D-01 Symmetry=a1
- MO Center= 1.5D-16, -1.6D-17, 9.9D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.534291 1 O s 10 0.423625 1 O s
- 2 -0.184117 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.414436D-01 Symmetry=b1
- MO Center= -1.9D-16, 7.9D-18, 1.2D-01, r^2= 8.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.361093 1 O px 11 0.248606 1 O px
- 3 0.238019 1 O px 21 0.189897 2 H s
- 24 -0.189897 3 H s 20 0.150238 2 H s
- 23 -0.150238 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.526231D-01 Symmetry=a1
- MO Center= 3.4D-17, -7.6D-34, -2.0D-01, r^2= 7.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 -0.377832 1 O s 9 0.349078 1 O pz
- 13 0.319408 1 O pz 6 -0.260357 1 O s
- 5 0.246884 1 O pz
-
- Vector 5 Occ=2.000000D+00 E=-2.457410D-01 Symmetry=b2
- MO Center= -8.8D-19, -4.6D-20, -1.3D-01, r^2= 6.1D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.495690 1 O py 8 0.423857 1 O py
- 4 0.305438 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 3.057886D-03 Symmetry=a1
- MO Center= -1.1D-15, 7.3D-17, 7.1D-01, r^2= 2.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.827228 1 O s 22 -0.698041 2 H s
- 25 -0.698041 3 H s 13 0.325335 1 O pz
- 9 0.207674 1 O pz 6 0.185721 1 O s
-
- Vector 7 Occ=0.000000D+00 E= 8.109053D-02 Symmetry=b1
- MO Center= 7.8D-16, 5.2D-18, 6.3D-01, r^2= 3.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.292663 2 H s 25 -1.292663 3 H s
- 11 -0.583754 1 O px 7 -0.253734 1 O px
- 3 -0.188574 1 O px 21 0.188169 2 H s
- 24 -0.188169 3 H s
-
- Vector 8 Occ=0.000000D+00 E= 3.151192D-01 Symmetry=b1
- MO Center= -4.4D-16, 1.8D-18, 2.5D-01, r^2= 2.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 -1.241676 2 H s 25 1.241676 3 H s
- 21 1.202708 2 H s 24 -1.202708 3 H s
- 11 -0.601141 1 O px 7 -0.164174 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.899828D-01 Symmetry=a1
- MO Center= 7.9D-16, 5.1D-17, 5.8D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.537143 2 H s 24 1.537143 3 H s
- 13 -0.807604 1 O pz 22 -0.776504 2 H s
- 25 -0.776504 3 H s 10 -0.736884 1 O s
- 9 -0.271174 1 O pz 5 -0.157938 1 O pz
- 6 -0.157305 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.343501D-01 Symmetry=b2
- MO Center= -1.2D-18, -2.1D-21, -1.4D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.121928 1 O py 8 -0.803421 1 O py
- 4 -0.273330 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.646430D-01 Symmetry=a1
- MO Center= 1.4D-16, 3.2D-17, -6.2D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.474111 1 O pz 9 -0.747576 1 O pz
- 21 -0.510630 2 H s 24 -0.510630 3 H s
- 6 0.353161 1 O s 5 -0.227985 1 O pz
-
- Vector 12 Occ=0.000000D+00 E= 8.610439D-01 Symmetry=b1
- MO Center= -6.4D-16, -9.5D-20, -1.5D-01, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.651352 1 O px 7 -0.830382 1 O px
- 22 -0.765944 2 H s 25 0.765944 3 H s
- 3 -0.259163 1 O px 21 -0.231208 2 H s
- 24 0.231208 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.036645D+00 Symmetry=a1
- MO Center= 8.3D-16, 1.3D-17, 2.5D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.135118 1 O s 6 -1.408504 1 O s
- 13 1.226308 1 O pz 21 -0.933994 2 H s
- 24 -0.933994 3 H s 22 -0.272524 2 H s
- 25 -0.272524 3 H s 9 -0.258569 1 O pz
- 14 -0.239882 1 O dxx 19 -0.234906 1 O dzz
-
- Vector 14 Occ=0.000000D+00 E= 1.984319D+00 Symmetry=b1
- MO Center= -2.1D-16, 2.5D-32, 4.8D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.653376 2 H s 24 -1.653376 3 H s
- 20 -0.926353 2 H s 23 0.926353 3 H s
- 22 -0.868221 2 H s 25 0.868221 3 H s
- 16 -0.699162 1 O dxz 11 -0.310510 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.091544D+00 Symmetry=a1
- MO Center= -1.2D-16, -3.5D-21, 5.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.631955 2 H s 24 1.631955 3 H s
- 20 -0.997630 2 H s 23 -0.997630 3 H s
- 22 -0.534556 2 H s 25 -0.534556 3 H s
- 13 -0.470237 1 O pz 10 -0.454927 1 O s
- 14 -0.240951 1 O dxx 17 0.217685 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = -0.11770266
-
- moments of inertia (a.u.)
- ------------------
- 3.196225286295 0.000000000000 0.000000000000
- 0.000000000000 6.795233176450 0.000000000000
- 0.000000000000 0.000000000000 3.599007890155
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.953890 0.476945 0.476945 0.000000
-
- 2 2 0 0 -3.691602 -3.631333 -3.631333 3.571064
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.504464 -2.752232 -2.752232 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.275822 -3.566337 -3.566337 2.856851
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 6.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.267248 0.000000 0.000000 -0.056081
- 2 H 1.336238 0.000000 1.068990 -0.006520 0.000000 0.028040
- 3 H -1.336238 0.000000 1.068990 0.006520 0.000000 0.028040
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
-@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
-@ ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 0 -76.42941861 0.0D+00 0.02444 0.01880 0.00000 0.00000 0.4
-
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 1.00000 0.01522
- 2 Stretch 1 3 1.00000 0.01522
- 3 Bend 2 1 3 90.00000 -0.02444
-
- Restricting large step in mode 3 eval= 4.8D-02 step= 5.1D-01 new= 3.0D-01
- Restricting overall step due to large component. alpha= 1.00
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.4
- Time prior to 1st pass: 0.4
-
- Kinetic energy = 76.224888867220
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4335254523 -8.55D+01 5.71D-03 1.11D-02 0.5
-
- Kinetic energy = 76.410189861786
-
- d= 0,ls=0.0,diis 2 -76.4347505400 -1.23D-03 1.98D-03 6.29D-03 0.5
-
- Kinetic energy = 76.153862196243
-
- d= 0,ls=0.0,diis 3 -76.4350567042 -3.06D-04 7.38D-04 3.01D-03 0.6
-
- Kinetic energy = 76.258009373114
-
- d= 0,ls=0.0,diis 4 -76.4352913238 -2.35D-04 4.28D-05 5.89D-06 0.6
-
- Kinetic energy = 76.261987855622
-
- d= 0,ls=0.0,diis 5 -76.4352918871 -5.63D-07 1.06D-06 3.44D-09 0.6
-
-
- Total DFT energy = -76.435291887120
- One electron energy = -122.837809492827
- Coulomb energy = 46.717635011511
- Exchange energy = -9.020290150285
- Correlation energy = -0.327702033264
- Nuclear repulsion energy = 9.032874777744
-
- Numeric. integr. density = 9.999998749318
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886839D+01 Symmetry=a1
- MO Center= -6.2D-19, -6.0D-20, -9.2D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552154 1 O s 2 0.467311 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.391500D-01 Symmetry=a1
- MO Center= -1.6D-19, 1.4D-35, 1.3D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.536036 1 O s 10 0.422767 1 O s
- 2 -0.184744 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.656301D-01 Symmetry=b1
- MO Center= -2.1D-17, -1.4D-17, 1.5D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.360007 1 O px 3 0.235959 1 O px
- 11 0.235156 1 O px 21 0.185064 2 H s
- 24 -0.185064 3 H s 20 0.156094 2 H s
- 23 -0.156094 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.336460D-01 Symmetry=a1
- MO Center= 3.0D-17, 3.8D-34, -1.8D-01, r^2= 7.1D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 9 0.358216 1 O pz 10 -0.354312 1 O s
- 13 0.350978 1 O pz 5 0.254973 1 O pz
- 6 -0.246579 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.440609D-01 Symmetry=b2
- MO Center= -4.6D-18, -8.6D-22, -8.1D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.497353 1 O py 8 0.423148 1 O py
- 4 0.304365 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.194875D-02 Symmetry=a1
- MO Center= -1.7D-15, 5.5D-17, 6.9D-01, r^2= 3.0D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.869428 1 O s 22 -0.721607 2 H s
- 25 -0.721607 3 H s 13 0.300162 1 O pz
- 6 0.193314 1 O s 9 0.189483 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 8.897537D-02 Symmetry=b1
- MO Center= 1.6D-15, 8.3D-18, 6.3D-01, r^2= 3.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.315447 2 H s 25 -1.315447 3 H s
- 11 -0.580415 1 O px 7 -0.243792 1 O px
- 3 -0.180132 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.363894D-01 Symmetry=b1
- MO Center= 2.2D-16, 3.9D-18, 2.0D-01, r^2= 2.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.277047 2 H s 24 -1.277047 3 H s
- 22 -1.113120 2 H s 25 1.113120 3 H s
- 11 -0.756672 1 O px 7 -0.185276 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.943975D-01 Symmetry=a1
- MO Center= 1.0D-16, -2.2D-22, 5.8D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.570711 2 H s 24 1.570711 3 H s
- 10 -0.861835 1 O s 13 -0.811821 1 O pz
- 22 -0.747057 2 H s 25 -0.747057 3 H s
- 9 -0.237618 1 O pz 6 -0.161102 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.360069D-01 Symmetry=b2
- MO Center= -3.2D-18, -4.3D-21, -9.2D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.121303 1 O py 8 -0.804720 1 O py
- 4 -0.273329 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.567592D-01 Symmetry=a1
- MO Center= 2.2D-17, 5.0D-18, -4.8D-01, r^2= 1.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.445196 1 O pz 9 -0.769496 1 O pz
- 21 -0.457693 2 H s 24 -0.457693 3 H s
- 6 0.261025 1 O s 5 -0.240287 1 O pz
- 10 0.234711 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.643527D-01 Symmetry=b1
- MO Center= 1.3D-15, -6.0D-19, -1.1D-01, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.720158 1 O px 7 -0.835036 1 O px
- 22 -0.769873 2 H s 25 0.769873 3 H s
- 3 -0.257443 1 O px 21 -0.258483 2 H s
- 24 0.258483 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.035813D+00 Symmetry=a1
- MO Center= -8.9D-16, -2.6D-18, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.143680 1 O s 6 -1.431353 1 O s
- 13 1.016882 1 O pz 21 -0.817331 2 H s
- 24 -0.817331 3 H s 22 -0.334642 2 H s
- 25 -0.334642 3 H s 14 -0.250919 1 O dxx
- 19 -0.222775 1 O dzz 9 -0.201033 1 O pz
-
- Vector 14 Occ=0.000000D+00 E= 1.987622D+00 Symmetry=b1
- MO Center= -2.8D-16, 4.9D-32, 4.5D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.644286 2 H s 24 -1.644286 3 H s
- 20 -0.910068 2 H s 23 0.910068 3 H s
- 22 -0.817291 2 H s 25 0.817291 3 H s
- 16 -0.709549 1 O dxz 11 -0.387110 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.067281D+00 Symmetry=a1
- MO Center= 1.7D-16, -9.2D-23, 5.4D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.675284 2 H s 24 1.675284 3 H s
- 20 -0.986367 2 H s 23 -0.986367 3 H s
- 10 -0.586609 1 O s 22 -0.522988 2 H s
- 25 -0.522988 3 H s 13 -0.492682 1 O pz
- 14 -0.304859 1 O dxx 17 0.211572 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = -0.04015001
-
- moments of inertia (a.u.)
- ------------------
- 2.562431654489 0.000000000000 0.000000000000
- 0.000000000000 6.531347043594 0.000000000000
- 0.000000000000 0.000000000000 3.968915389105
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.913431 0.130522 0.130522 0.652386
-
- 2 2 0 0 -3.372974 -3.655537 -3.655537 3.938100
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.475194 -2.737597 -2.737597 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.344592 -3.338754 -3.338754 2.332915
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-8.7D-03 hess= 2.8D-03 energy= -76.435292 mode=downhill
- new step= 1.53 predicted energy= -76.436095
-
- --------
- Step 1
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06559340
- 2 H 1.0000 0.75846814 0.00000000 0.52777145
- 3 H 1.0000 -0.75846814 0.00000000 0.52777145
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.1410541682
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0030584333
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.7
- Time prior to 1st pass: 0.7
-
- Kinetic energy = 76.276527443972
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4356161296 -8.56D+01 2.91D-03 3.03D-03 0.7
-
- Kinetic energy = 76.370020459937
-
- d= 0,ls=0.0,diis 2 -76.4359552178 -3.39D-04 9.91D-04 1.60D-03 0.8
-
- Kinetic energy = 76.238989207584
-
- d= 0,ls=0.0,diis 3 -76.4360295808 -7.44D-05 3.75D-04 7.98D-04 0.8
-
- Kinetic energy = 76.293067140943
-
- d= 0,ls=0.0,diis 4 -76.4360910558 -6.15D-05 2.24D-05 1.44D-06 0.8
-
- Kinetic energy = 76.295047473774
-
- d= 0,ls=0.0,diis 5 -76.4360911945 -1.39D-07 5.98D-07 1.19D-09 0.9
-
-
- Total DFT energy = -76.436091194526
- One electron energy = -123.051171698386
- Coulomb energy = 46.834078704526
- Exchange energy = -9.031723952362
- Correlation energy = -0.328328416551
- Nuclear repulsion energy = 9.141054168247
-
- Numeric. integr. density = 10.000000231088
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886357D+01 Symmetry=a1
- MO Center= 1.5D-18, -2.2D-20, -6.5D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552149 1 O s 2 0.467292 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.400739D-01 Symmetry=a1
- MO Center= -3.2D-17, 1.8D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.537054 1 O s 10 0.421132 1 O s
- 2 -0.185067 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.782817D-01 Symmetry=b1
- MO Center= 9.0D-17, -1.4D-17, 1.6D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.359898 1 O px 3 0.235321 1 O px
- 11 0.228678 1 O px 21 0.182283 2 H s
- 24 -0.182283 3 H s 20 0.158832 2 H s
- 23 -0.158832 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.239483D-01 Symmetry=a1
- MO Center= -8.2D-18, 2.8D-17, -1.6D-01, r^2= 6.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.366691 1 O pz 9 0.362993 1 O pz
- 10 -0.341101 1 O s 5 0.259044 1 O pz
- 6 -0.238438 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.432770D-01 Symmetry=b2
- MO Center= 6.8D-17, 3.9D-21, -5.5D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498189 1 O py 8 0.422822 1 O py
- 4 0.303785 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.617712D-02 Symmetry=a1
- MO Center= -8.0D-15, -4.2D-17, 6.8D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.893108 1 O s 22 -0.732155 2 H s
- 25 -0.732155 3 H s 13 0.287127 1 O pz
- 6 0.197408 1 O s 9 0.180042 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.276359D-02 Symmetry=b1
- MO Center= 9.0D-15, -6.8D-18, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.327419 2 H s 25 -1.327419 3 H s
- 11 -0.575945 1 O px 7 -0.237760 1 O px
- 3 -0.175113 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.504070D-01 Symmetry=b1
- MO Center= 3.5D-15, -5.3D-18, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.328908 2 H s 24 -1.328908 3 H s
- 22 -1.052430 2 H s 25 1.052430 3 H s
- 11 -0.849570 1 O px 7 -0.195372 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.919035D-01 Symmetry=a1
- MO Center= -3.8D-15, -2.4D-17, 5.8D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.574277 2 H s 24 1.574277 3 H s
- 10 -0.923745 1 O s 13 -0.804144 1 O pz
- 22 -0.727763 2 H s 25 -0.727763 3 H s
- 9 -0.216136 1 O pz 6 -0.159278 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.368368D-01 Symmetry=b2
- MO Center= -7.4D-18, -3.0D-22, -6.5D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120990 1 O py 8 -0.805406 1 O py
- 4 -0.273309 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.526955D-01 Symmetry=a1
- MO Center= 7.0D-17, -2.7D-17, -4.0D-01, r^2= 1.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.416773 1 O pz 9 -0.779645 1 O pz
- 21 -0.413770 2 H s 24 -0.413770 3 H s
- 10 0.287178 1 O s 5 -0.246543 1 O pz
- 6 0.212840 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.662519D-01 Symmetry=b1
- MO Center= -5.9D-17, 3.2D-31, -9.1D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.762563 1 O px 7 -0.837224 1 O px
- 22 -0.774417 2 H s 25 0.774417 3 H s
- 21 -0.277954 2 H s 24 0.277954 3 H s
- 3 -0.256386 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.033844D+00 Symmetry=a1
- MO Center= -5.8D-16, -2.0D-21, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.124610 1 O s 6 -1.439072 1 O s
- 13 0.897048 1 O pz 21 -0.741052 2 H s
- 24 -0.741052 3 H s 22 -0.368911 2 H s
- 25 -0.368911 3 H s 14 -0.253810 1 O dxx
- 19 -0.216989 1 O dzz 17 -0.179254 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 1.993161D+00 Symmetry=b1
- MO Center= 5.0D-15, -2.4D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.646926 2 H s 24 -1.646926 3 H s
- 20 -0.904310 2 H s 23 0.904310 3 H s
- 22 -0.793014 2 H s 25 0.793014 3 H s
- 16 -0.709754 1 O dxz 11 -0.432786 1 O px
- 3 0.157395 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.051346D+00 Symmetry=a1
- MO Center= -6.8D-15, 9.1D-18, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.687543 2 H s 24 1.687543 3 H s
- 20 -0.976448 2 H s 23 -0.976448 3 H s
- 10 -0.650475 1 O s 22 -0.514130 2 H s
- 25 -0.514130 3 H s 13 -0.493909 1 O pz
- 14 -0.332983 1 O dxx 17 0.207865 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00153629
-
- moments of inertia (a.u.)
- ------------------
- 2.250665754918 0.000000000000 0.000000000000
- 0.000000000000 6.391496542812 0.000000000000
- 0.000000000000 0.000000000000 4.140830787894
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.887419 -0.057820 -0.057820 1.003058
-
- 2 2 0 0 -3.213338 -3.661009 -3.661009 4.108680
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.458622 -2.729311 -2.729311 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.380088 -3.246196 -3.246196 2.112304
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.123954 0.000000 0.000000 0.005355
- 2 H 1.433297 0.000000 0.997343 -0.007114 0.000000 -0.002678
- 3 H -1.433297 0.000000 0.997343 0.007114 0.000000 -0.002678
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 1 -76.43609119 -6.7D-03 0.00725 0.00606 0.07309 0.14394 1.0
-
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96299 -0.00725
- 2 Stretch 1 3 0.96299 -0.00725
- 3 Bend 2 1 3 103.92643 -0.00219
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.0
- Time prior to 1st pass: 1.0
-
- Kinetic energy = 76.283049123314
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4360951811 -8.55D+01 7.11D-04 8.64D-04 1.0
-
- Kinetic energy = 76.203573797121
-
- d= 0,ls=0.0,diis 2 -76.4361246164 -2.94D-05 5.28D-04 6.74D-04 1.1
-
- Kinetic energy = 76.277316544264
-
- d= 0,ls=0.0,diis 3 -76.4361672026 -4.26D-05 1.83D-04 1.47D-04 1.1
-
- Kinetic energy = 76.253201299014
-
- d= 0,ls=0.0,diis 4 -76.4361787026 -1.15D-05 1.59D-05 7.92D-07 1.1
-
- Kinetic energy = 76.254076602436
-
- d= 0,ls=0.0,diis 5 -76.4361787618 -5.92D-08 1.53D-06 6.51D-09 1.2
-
-
- Total DFT energy = -76.436178761780
- One electron energy = -122.855090686315
- Coulomb energy = 46.739242126155
- Exchange energy = -9.021206541888
- Correlation energy = -0.327799018772
- Nuclear repulsion energy = 9.028675359040
-
- Numeric. integr. density = 10.000001325641
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886478D+01 Symmetry=a1
- MO Center= -5.5D-18, 9.0D-21, -6.4D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552155 1 O s 2 0.467303 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.341773D-01 Symmetry=a1
- MO Center= 4.4D-17, -1.6D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538778 1 O s 10 0.424697 1 O s
- 2 -0.185656 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.766248D-01 Symmetry=b1
- MO Center= 4.2D-17, -1.2D-17, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.358479 1 O px 3 0.234173 1 O px
- 11 0.229520 1 O px 21 0.182915 2 H s
- 24 -0.182915 3 H s 20 0.158076 2 H s
- 23 -0.158076 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.209144D-01 Symmetry=a1
- MO Center= 1.3D-17, 1.3D-17, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.370031 1 O pz 9 0.363118 1 O pz
- 10 -0.335615 1 O s 5 0.259392 1 O pz
- 6 -0.235408 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.422224D-01 Symmetry=b2
- MO Center= 5.7D-17, -7.3D-22, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498409 1 O py 8 0.422465 1 O py
- 4 0.304028 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.379279D-02 Symmetry=a1
- MO Center= 1.2D-14, -4.5D-17, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.889799 1 O s 22 -0.724981 2 H s
- 25 -0.724981 3 H s 13 0.293427 1 O pz
- 6 0.199053 1 O s 9 0.182164 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 8.989835D-02 Symmetry=b1
- MO Center= -1.1D-14, -2.5D-32, 6.3D-01, r^2= 3.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.294495 2 H s 25 -1.294495 3 H s
- 11 -0.579545 1 O px 7 -0.241028 1 O px
- 3 -0.177605 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.475741D-01 Symmetry=b1
- MO Center= -8.9D-16, 0.0D+00, 1.8D-01, r^2= 2.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.316878 2 H s 24 -1.316878 3 H s
- 22 -1.063674 2 H s 25 1.063674 3 H s
- 11 -0.829783 1 O px 7 -0.195865 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.816205D-01 Symmetry=a1
- MO Center= 7.6D-16, -1.7D-17, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.528999 2 H s 24 1.528999 3 H s
- 10 -0.845333 1 O s 13 -0.760275 1 O pz
- 22 -0.737462 2 H s 25 -0.737462 3 H s
- 9 -0.208456 1 O pz 6 -0.156254 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.371605D-01 Symmetry=b2
- MO Center= 9.2D-18, 4.1D-21, -6.4D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120904 1 O py 8 -0.805352 1 O py
- 4 -0.273429 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.531442D-01 Symmetry=a1
- MO Center= 3.3D-16, 7.9D-18, -3.9D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.397752 1 O pz 9 -0.781592 1 O pz
- 21 -0.396025 2 H s 24 -0.396025 3 H s
- 10 0.255467 1 O s 5 -0.247883 1 O pz
- 6 0.213101 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.655674D-01 Symmetry=b1
- MO Center= 1.3D-15, -1.1D-18, -9.8D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.772511 1 O px 7 -0.837334 1 O px
- 22 -0.743467 2 H s 25 0.743467 3 H s
- 21 -0.299552 2 H s 24 0.299552 3 H s
- 3 -0.255877 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.031682D+00 Symmetry=a1
- MO Center= -2.3D-15, 1.4D-17, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.073332 1 O s 6 -1.435587 1 O s
- 13 0.867664 1 O pz 21 -0.719861 2 H s
- 24 -0.719861 3 H s 22 -0.364989 2 H s
- 25 -0.364989 3 H s 14 -0.252901 1 O dxx
- 19 -0.215026 1 O dzz 17 -0.179878 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.004395D+00 Symmetry=b1
- MO Center= -2.2D-16, -4.3D-32, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.639102 2 H s 24 -1.639102 3 H s
- 20 -0.910294 2 H s 23 0.910294 3 H s
- 22 -0.793884 2 H s 25 0.793884 3 H s
- 16 -0.711930 1 O dxz 11 -0.416506 1 O px
- 3 0.155995 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.047148D+00 Symmetry=a1
- MO Center= -7.8D-16, 8.7D-23, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.674277 2 H s 24 1.674277 3 H s
- 20 -0.979012 2 H s 23 -0.979012 3 H s
- 10 -0.597950 1 O s 22 -0.521277 2 H s
- 25 -0.521277 3 H s 13 -0.466032 1 O pz
- 14 -0.339017 1 O dxx 17 0.201063 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00344348
-
- moments of inertia (a.u.)
- ------------------
- 2.236885719831 0.000000000000 0.000000000000
- 0.000000000000 6.555747211954 0.000000000000
- 0.000000000000 0.000000000000 4.318861492123
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.878403 -0.070350 -0.070350 1.019102
-
- 2 2 0 0 -3.157469 -3.721399 -3.721399 4.285329
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.476746 -2.738373 -2.738373 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.409719 -3.256475 -3.256475 2.103231
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-4.2D-04 hess= 3.3D-04 energy= -76.436179 mode=downhill
- new step= 0.63 predicted energy= -76.436223
-
- --------
- Step 2
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06484821
- 2 H 1.0000 0.76867812 0.00000000 0.52739885
- 3 H 1.0000 -0.76867812 0.00000000 0.52739885
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0695593670
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0129158389
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.2
- Time prior to 1st pass: 1.2
-
- Kinetic energy = 76.258198126760
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4362106235 -8.55D+01 2.59D-04 1.15D-04 1.2
-
- Kinetic energy = 76.287179053749
-
- d= 0,ls=0.0,diis 2 -76.4362145678 -3.94D-06 1.91D-04 8.97D-05 1.3
-
- Kinetic energy = 76.260366413439
-
- d= 0,ls=0.0,diis 3 -76.4362202618 -5.69D-06 6.62D-05 1.91D-05 1.3
-
- Kinetic energy = 76.269064671577
-
- d= 0,ls=0.0,diis 4 -76.4362217488 -1.49D-06 5.89D-06 1.07D-07 1.3
-
- Kinetic energy = 76.268735968138
-
- d= 0,ls=0.0,diis 5 -76.4362217568 -8.00D-09 5.74D-07 9.30D-10 1.4
-
-
- Total DFT energy = -76.436221756789
- One electron energy = -122.926349028256
- Coulomb energy = 46.773570262931
- Exchange energy = -9.025010380673
- Correlation energy = -0.327991977832
- Nuclear repulsion energy = 9.069559367041
-
- Numeric. integr. density = 10.000000924994
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886435D+01 Symmetry=a1
- MO Center= -7.9D-18, -3.0D-21, -6.5D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552153 1 O s 2 0.467299 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.363150D-01 Symmetry=a1
- MO Center= 1.7D-17, 1.3D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538148 1 O s 10 0.423411 1 O s
- 2 -0.185441 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.772398D-01 Symmetry=b1
- MO Center= 1.4D-17, -7.3D-17, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.359002 1 O px 3 0.234591 1 O px
- 11 0.229205 1 O px 21 0.182677 2 H s
- 24 -0.182677 3 H s 20 0.158356 2 H s
- 23 -0.158356 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.220245D-01 Symmetry=a1
- MO Center= 4.3D-17, 2.5D-17, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.368837 1 O pz 9 0.363074 1 O pz
- 10 -0.337584 1 O s 5 0.259265 1 O pz
- 6 -0.236519 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.426083D-01 Symmetry=b2
- MO Center= 2.7D-18, -5.1D-23, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498332 1 O py 8 0.422593 1 O py
- 4 0.303939 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.468674D-02 Symmetry=a1
- MO Center= -1.7D-16, 4.9D-24, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.891086 1 O s 22 -0.727683 2 H s
- 25 -0.727683 3 H s 13 0.291155 1 O pz
- 6 0.198443 1 O s 9 0.181388 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.095263D-02 Symmetry=b1
- MO Center= -2.2D-16, -7.7D-34, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.306433 2 H s 25 -1.306433 3 H s
- 11 -0.578249 1 O px 7 -0.239838 1 O px
- 3 -0.176692 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.485904D-01 Symmetry=b1
- MO Center= 0.0D+00, 2.8D-32, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.321195 2 H s 24 -1.321195 3 H s
- 22 -1.059613 2 H s 25 1.059613 3 H s
- 11 -0.837026 1 O px 7 -0.195688 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.853738D-01 Symmetry=a1
- MO Center= -5.7D-16, 1.7D-17, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.545379 2 H s 24 1.545379 3 H s
- 10 -0.873686 1 O s 13 -0.776159 1 O pz
- 22 -0.733872 2 H s 25 -0.733872 3 H s
- 9 -0.211266 1 O pz 6 -0.157397 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.370398D-01 Symmetry=b2
- MO Center= -1.5D-17, -1.2D-21, -6.4D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120934 1 O py 8 -0.805373 1 O py
- 4 -0.273386 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.529857D-01 Symmetry=a1
- MO Center= -2.9D-16, 7.1D-18, -4.0D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.404577 1 O pz 9 -0.780897 1 O pz
- 21 -0.402396 2 H s 24 -0.402396 3 H s
- 10 0.266757 1 O s 5 -0.247396 1 O pz
- 6 0.213070 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.657953D-01 Symmetry=b1
- MO Center= 4.6D-16, -1.2D-32, -9.6D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.768876 1 O px 7 -0.837297 1 O px
- 22 -0.754743 2 H s 25 0.754743 3 H s
- 21 -0.291632 2 H s 24 0.291632 3 H s
- 3 -0.256066 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.032492D+00 Symmetry=a1
- MO Center= 4.2D-16, -7.1D-19, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.091949 1 O s 6 -1.436869 1 O s
- 13 0.878415 1 O pz 21 -0.727570 2 H s
- 24 -0.727570 3 H s 22 -0.366403 2 H s
- 25 -0.366403 3 H s 14 -0.253257 1 O dxx
- 19 -0.215738 1 O dzz 17 -0.179651 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.000213D+00 Symmetry=b1
- MO Center= 3.9D-14, 3.7D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.641899 2 H s 24 -1.641899 3 H s
- 20 -0.908054 2 H s 23 0.908054 3 H s
- 22 -0.793582 2 H s 25 0.793582 3 H s
- 16 -0.711252 1 O dxz 11 -0.422459 1 O px
- 3 0.156540 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.048505D+00 Symmetry=a1
- MO Center= -3.8D-14, 9.1D-24, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.679084 2 H s 24 1.679084 3 H s
- 20 -0.978056 2 H s 23 -0.978056 3 H s
- 10 -0.616955 1 O s 22 -0.518694 2 H s
- 25 -0.518694 3 H s 13 -0.476132 1 O pz
- 14 -0.336839 1 O dxx 17 0.203495 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00270809
-
- moments of inertia (a.u.)
- ------------------
- 2.242194125664 0.000000000000 0.000000000000
- 0.000000000000 6.495257333379 0.000000000000
- 0.000000000000 0.000000000000 4.253063207715
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.881756 -0.065580 -0.065580 1.012916
-
- 2 2 0 0 -3.178109 -3.699075 -3.699075 4.220041
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.470115 -2.735057 -2.735057 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.398870 -3.252794 -3.252794 2.106719
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.122545 0.000000 0.000000 -0.000759
- 2 H 1.452591 0.000000 0.996639 0.000052 0.000000 0.000380
- 3 H -1.452591 0.000000 0.996639 -0.000052 0.000000 0.000380
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 2 -76.43622176 -1.3D-04 0.00027 0.00027 0.00914 0.01934 1.5
- ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.97037 0.00027
- 2 Stretch 1 3 0.97037 0.00027
- 3 Bend 2 1 3 104.77331 -0.00026
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.5
- Time prior to 1st pass: 1.5
-
- Kinetic energy = 76.269244971828
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4362222033 -8.55D+01 9.53D-05 3.37D-06 1.5
-
- Kinetic energy = 76.272078076846
-
- d= 0,ls=0.0,diis 2 -76.4362225940 -3.91D-07 3.28D-05 1.59D-06 1.6
-
- Kinetic energy = 76.267794817205
-
- d= 0,ls=0.0,diis 3 -76.4362226556 -6.17D-08 1.30D-05 9.63D-07 1.6
-
- Kinetic energy = 76.269675766810
-
- d= 0,ls=0.0,diis 4 -76.4362227303 -7.47D-08 8.13D-07 1.68D-09 1.6
-
-
- Total DFT energy = -76.436222730346
- One electron energy = -122.932825886999
- Coulomb energy = 46.777143343671
- Exchange energy = -9.025350028114
- Correlation energy = -0.328011571936
- Nuclear repulsion energy = 9.072821413032
-
- Numeric. integr. density = 10.000000948150
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
- MO Center= 2.0D-17, -2.1D-19, -6.4D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552153 1 O s 2 0.467298 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.363247D-01 Symmetry=a1
- MO Center= -3.1D-17, 3.5D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538187 1 O s 10 0.423352 1 O s
- 2 -0.185453 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.776531D-01 Symmetry=b1
- MO Center= 0.0D+00, -3.1D-35, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.358998 1 O px 3 0.234569 1 O px
- 11 0.229000 1 O px 21 0.182584 2 H s
- 24 -0.182584 3 H s 20 0.158442 2 H s
- 23 -0.158442 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.216870D-01 Symmetry=a1
- MO Center= -9.5D-18, -1.5D-33, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.369361 1 O pz 9 0.363237 1 O pz
- 10 -0.337122 1 O s 5 0.259403 1 O pz
- 6 -0.236218 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.425772D-01 Symmetry=b2
- MO Center= 6.8D-17, 1.5D-21, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498362 1 O py 8 0.422580 1 O py
- 4 0.303920 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.481390D-02 Symmetry=a1
- MO Center= 6.1D-16, 1.9D-17, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.891905 1 O s 22 -0.727985 2 H s
- 25 -0.727985 3 H s 13 0.290735 1 O pz
- 6 0.198594 1 O s 9 0.181075 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.106942D-02 Symmetry=b1
- MO Center= -7.8D-16, -9.2D-33, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.306741 2 H s 25 -1.306741 3 H s
- 11 -0.578097 1 O px 7 -0.239640 1 O px
- 3 -0.176528 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.490911D-01 Symmetry=b1
- MO Center= 5.4D-15, -2.9D-17, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.323078 2 H s 24 -1.323078 3 H s
- 22 -1.057732 2 H s 25 1.057732 3 H s
- 11 -0.840216 1 O px 7 -0.196033 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.851863D-01 Symmetry=a1
- MO Center= -6.3D-15, -8.5D-22, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.545091 2 H s 24 1.545091 3 H s
- 10 -0.875283 1 O s 13 -0.775549 1 O pz
- 22 -0.733239 2 H s 25 -0.733239 3 H s
- 9 -0.210498 1 O pz 6 -0.157284 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.370693D-01 Symmetry=b2
- MO Center= 3.1D-19, 6.5D-22, -6.3D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120923 1 O py 8 -0.805396 1 O py
- 4 -0.273386 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.528595D-01 Symmetry=a1
- MO Center= -2.0D-17, -1.9D-17, -3.9D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.403458 1 O pz 9 -0.781214 1 O pz
- 21 -0.400737 2 H s 24 -0.400737 3 H s
- 10 0.268184 1 O s 5 -0.247600 1 O pz
- 6 0.211486 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.658656D-01 Symmetry=b1
- MO Center= 5.6D-16, -1.4D-18, -9.5D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.770499 1 O px 7 -0.837371 1 O px
- 22 -0.754789 2 H s 25 0.754789 3 H s
- 21 -0.292511 2 H s 24 0.292511 3 H s
- 3 -0.256025 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.032415D+00 Symmetry=a1
- MO Center= 5.8D-16, -1.2D-17, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.090960 1 O s 6 -1.437073 1 O s
- 13 0.874308 1 O pz 21 -0.724870 2 H s
- 24 -0.724870 3 H s 22 -0.367535 2 H s
- 25 -0.367535 3 H s 14 -0.253314 1 O dxx
- 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
- MO Center= -1.9D-14, 1.1D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.642070 2 H s 24 -1.642070 3 H s
- 20 -0.907926 2 H s 23 0.907926 3 H s
- 22 -0.792821 2 H s 25 0.792821 3 H s
- 16 -0.711183 1 O dxz 11 -0.423992 1 O px
- 3 0.156905 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
- MO Center= 1.8D-14, 2.4D-22, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.679273 2 H s 24 1.679273 3 H s
- 20 -0.977675 2 H s 23 -0.977675 3 H s
- 10 -0.618732 1 O s 22 -0.518399 2 H s
- 25 -0.518399 3 H s 13 -0.475912 1 O pz
- 14 -0.337735 1 O dxx 17 0.203346 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00415300
-
- moments of inertia (a.u.)
- ------------------
- 2.231770022548 0.000000000000 0.000000000000
- 0.000000000000 6.491112067909 0.000000000000
- 0.000000000000 0.000000000000 4.259342045361
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.880768 -0.072151 -0.072151 1.025071
-
- 2 2 0 0 -3.172559 -3.699415 -3.699415 4.226271
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.469619 -2.734809 -2.734809 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.400194 -3.250036 -3.250036 2.099879
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-1.9D-06 hess= 8.9D-07 energy= -76.436223 mode=accept
- new step= 1.00 predicted energy= -76.436223
-
- --------
- Step 3
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06392934
- 2 H 1.0000 0.76924532 0.00000000 0.52693942
- 3 H 1.0000 -0.76924532 0.00000000 0.52693942
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0728214130
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0250706909
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
-
- The DFT is already converged
-
- Total DFT energy = -76.436222730346
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.120809 0.000000 0.000000 -0.000037
- 2 H 1.453663 0.000000 0.995771 0.000006 0.000000 0.000018
- 3 H -1.453663 0.000000 0.995771 -0.000006 0.000000 0.000018
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
- ok ok ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 0.00002
- 2 Stretch 1 3 0.96998 0.00002
- 3 Bend 2 1 3 104.94320 -0.00001
-
-
- ----------------------
- Optimization converged
- ----------------------
-
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
- ok ok ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 0.00002
- 2 Stretch 1 3 0.96998 0.00002
- 3 Bend 2 1 3 104.94320 -0.00001
-
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06392934
- 2 H 1.0000 0.76924532 0.00000000 0.52693942
- 3 H 1.0000 -0.76924532 0.00000000 0.52693942
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0728214130
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0250706909
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- Final and change from initial internal coordinates
- --------------------------------------------------
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Change
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 -0.03002
- 2 Stretch 1 3 0.96998 -0.03002
- 3 Bend 2 1 3 104.94320 14.94320
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.83300 | 0.96998
- 3 H | 1 O | 1.83300 | 0.96998
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 104.94
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
-
- Task times cpu: 1.7s wall: 1.8s
- Summary of allocated global arrays
------------------------------------
- No active global arrays
-
-
-
- GA Statistics for process 0
- ------------------------------
-
- create destroy get put acc scatter gather read&inc
-calls: 1042 1042 5.00e+04 7390 1.00e+04 0 0 2706
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total: 1.72e+07 4.94e+06 8.13e+06 0.00e+00 0.00e+00 2.16e+04
-bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 195000 bytes
-MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
-MA usage statistics:
-
- allocation statistics:
- heap stack
- ---- -----
- current number of blocks 0 0
- maximum number of blocks 25 55
- current total bytes 0 0
- maximum total bytes 2636216 22510904
- maximum total K-bytes 2637 22511
- maximum total M-bytes 3 23
-
-
- NWChem Input Module
- -------------------
-
-
-
-
-
- CITATION
- --------
- Please cite the following reference when publishing
- results obtained with NWChem:
-
- M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
- T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
- E. Apra, T.L. Windus, W.A. de Jong
- "NWChem: a comprehensive and scalable open-source
- solution for large scale molecular simulations"
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
- AUTHORS
- -------
- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
- T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
- J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
- S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
- V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
- A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
- J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
- J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
- V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
- L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
- L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
- K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
- J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
- M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
- J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
- R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
- K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
- A. T. Wong, Z. Zhang.
-
- Total times cpu: 1.7s wall: 1.8s
diff --git a/tests/data/parsers/nwchem/md/output.out b/tests/data/parsers/nwchem/md/output.out
deleted file mode 100644
index a2a5752cf1b2e3e5acd2b01f95cbb1bc3689abe2..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/md/output.out
+++ /dev/null
@@ -1,558 +0,0 @@
- argument 1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-start qmd_dft_h2o_svr
-echo
-print low
-geometry noautosym noautoz
- O 0.00000000 -0.01681748 0.11334792
- H 0.00000000 0.81325914 -0.34310308
- H 0.00000000 -0.67863597 -0.56441201
-end
-basis
- * library 6-31G*
-end
-dft
- xc pbe0
-end
-qmd
- nstep_nucl 5
- dt_nucl 10.0
- targ_temp 200.0
- com_step 10
- thermostat svr 100.0
- print_xyz 5
-end
-task dft qmd
-================================================================================
-
-
-
-
-
-
- Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
-
-
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
- Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
-
- ACKNOWLEDGMENT
- --------------
-
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
- Job information
- ---------------
-
- hostname = lenovo700
- program = nwchem
- date = Wed Sep 14 15:04:49 2016
-
- compiled = Mon_Feb_15_08:24:17_2016
- source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
- nwchem branch = 6.6
- nwchem revision = 27746
- ga revision = 10594
- input = input.nw
- prefix = qmd_dft_h2o_svr.
- data base = ./qmd_dft_h2o_svr.db
- status = startup
- nproc = 1
- time left = -1s
-
-
-
- Memory information
- ------------------
-
- heap = 13107198 doubles = 100.0 Mbytes
- stack = 13107195 doubles = 100.0 Mbytes
- global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
- total = 52428793 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-
- Directory information
- ---------------------
-
- 0 permanent = .
- 0 scratch = .
-
-
-
-
- NWChem Input Module
- -------------------
-
-
-
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
-
-
-
- Geometry "geometry" -> ""
- -------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 -0.01682581 0.11342109
- 2 H 1.0000 0.00000000 0.81325081 -0.34302991
- 3 H 1.0000 0.00000000 -0.67864430 -0.56433884
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.2887672039
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
-
- XYZ format geometry
- -------------------
- 3
- geometry
- O 0.00000000 -0.01682581 0.11342109
- H 0.00000000 0.81325081 -0.34302991
- H 0.00000000 -0.67864430 -0.56433884
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.79013 | 0.94730
- 3 H | 1 O | 1.79012 | 0.94729
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 105.51
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
- library name resolved from: .nwchemrc
- library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- * 6-31G* on all atoms
-
-
- calling qmd_driver
-
-
- NWChem QMD Module
- -----------------
-
-
-
-
- QMD Run Parameters
- ------------------
-
-
- No. of nuclear steps: 5
- Nuclear time step: 10.00
- Target temp. (K): 200.00
- Thermostat: svr
- Tau: 100.00
- Random seed: -8677
- Nuclear integrator: velocity-verlet
- No restart file found
- Beginning with random velocities
- Current temp. (K): 830.59
-
- NWChem DFT Module
- -----------------
-
-
- Basis "ao basis" -> "ao basis" (cartesian)
- -----
- O (Oxygen)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 5.48467170E+03 0.001831
- 1 S 8.25234950E+02 0.013950
- 1 S 1.88046960E+02 0.068445
- 1 S 5.29645000E+01 0.232714
- 1 S 1.68975700E+01 0.470193
- 1 S 5.79963530E+00 0.358521
-
- 2 S 1.55396160E+01 -0.110778
- 2 S 3.59993360E+00 -0.148026
- 2 S 1.01376180E+00 1.130767
-
- 3 P 1.55396160E+01 0.070874
- 3 P 3.59993360E+00 0.339753
- 3 P 1.01376180E+00 0.727159
-
- 4 S 2.70005800E-01 1.000000
-
- 5 P 2.70005800E-01 1.000000
-
- 6 D 8.00000000E-01 1.000000
-
- H (Hydrogen)
- ------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 1.87311370E+01 0.033495
- 1 S 2.82539370E+00 0.234727
- 1 S 6.40121700E-01 0.813757
-
- 2 S 1.61277800E-01 1.000000
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- O 6-31G* 6 15 3s2p1d
- H 6-31G* 2 2 2s
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 0.1
- Time prior to 1st pass: 0.1
-
-
- Total DFT energy = -76.325066149291
- One electron energy = -123.272247284013
- Coulomb energy = 46.936105040748
- Exchange-Corr. energy = -9.277691109951
- Nuclear repulsion energy = 9.288767203925
-
- Numeric. integr. density = 10.000001227433
-
- Total iterative time = 0.4s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 -0.031796 0.214335 0.000000 0.003514 -0.023728
- 2 H 0.000000 1.536821 -0.648233 -0.000000 -0.014425 0.009983
- 3 H 0.000000 -1.282452 -1.066446 0.000000 0.010912 0.013746
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 0.6
- Time prior to 1st pass: 0.6
-
-
- Total DFT energy = -76.324876801053
- One electron energy = -123.293471622871
- Coulomb energy = 46.945910580941
- Exchange-Corr. energy = -9.278925089848
- Nuclear repulsion energy = 9.301609330725
-
- Numeric. integr. density = 10.000001001327
-
- Total iterative time = 0.4s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.030541 0.214843 0.000000 0.017462 -0.022827
- 2 H 0.000000 1.520797 -0.645137 -0.000000 -0.023895 0.014570
- 3 H -0.000000 -1.286347 -1.077605 0.000000 0.006434 0.008257
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.241888
- Kin. energy (a.u.): 1 0.003270
- Pot. energy (a.u.): 1 -76.324877
- Tot. energy (a.u.): 1 -76.321607
- Target temp. (K) : 1 200.00
- Current temp. (K) : 1 688.40
- Dipole (a.u.) : 1 -1.297680E-11 1.171852E-01 -8.161034E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 1.1
- Time prior to 1st pass: 1.1
-
-
- Total DFT energy = -76.324529295229
- One electron energy = -123.304435531451
- Coulomb energy = 46.950661720540
- Exchange-Corr. energy = -9.279572169719
- Nuclear repulsion energy = 9.308816685402
-
- Numeric. integr. density = 10.000000736576
-
- Total iterative time = 0.4s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.029445 0.215385 0.000000 0.029824 -0.021815
- 2 H 0.000000 1.507317 -0.643053 -0.000000 -0.032130 0.018615
- 3 H -0.000000 -1.290264 -1.088292 0.000000 0.002306 0.003199
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.483777
- Kin. energy (a.u.): 2 0.003055
- Pot. energy (a.u.): 2 -76.324529
- Tot. energy (a.u.): 2 -76.321474
- Target temp. (K) : 2 200.00
- Current temp. (K) : 2 643.13
- Dipole (a.u.) : 2 -2.348946E-11 1.141435E-01 -8.184600E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 1.6
- Time prior to 1st pass: 1.6
-
-
- Total DFT energy = -76.324138035036
- One electron energy = -123.304411905105
- Coulomb energy = 46.949866702110
- Exchange-Corr. energy = -9.279563305594
- Nuclear repulsion energy = 9.309970473553
-
- Numeric. integr. density = 10.000000516618
-
- Total iterative time = 0.3s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.028565 0.215939 0.000000 0.039782 -0.020577
- 2 H 0.000000 1.496961 -0.642155 -0.000000 -0.038513 0.021767
- 3 H -0.000000 -1.293872 -1.097979 -0.000000 -0.001270 -0.001191
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.725665
- Kin. energy (a.u.): 3 0.001843
- Pot. energy (a.u.): 3 -76.324138
- Tot. energy (a.u.): 3 -76.322295
- Target temp. (K) : 3 200.00
- Current temp. (K) : 3 387.93
- Dipole (a.u.) : 3 -3.039743E-11 1.117399E-01 -8.206893E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 2.0
- Time prior to 1st pass: 2.0
-
-
- Total DFT energy = -76.323750951040
- One electron energy = -123.294194781986
- Coulomb energy = 46.944438448099
- Exchange-Corr. energy = -9.279009691157
- Nuclear repulsion energy = 9.305015074005
-
- Numeric. integr. density = 10.000000330161
-
- Total iterative time = 0.3s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.027833 0.216555 0.000000 0.047964 -0.018874
- 2 H 0.000000 1.488834 -0.642446 -0.000000 -0.043379 0.024151
- 3 H -0.000000 -1.297360 -1.107463 -0.000000 -0.004584 -0.005278
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.967554
- Kin. energy (a.u.): 4 0.001541
- Pot. energy (a.u.): 4 -76.323751
- Tot. energy (a.u.): 4 -76.322210
- Target temp. (K) : 4 200.00
- Current temp. (K) : 4 324.45
- Dipole (a.u.) : 4 -1.278336E-10 1.098299E-01 -8.229382E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 2.5
- Time prior to 1st pass: 2.5
-
-
- Total DFT energy = -76.323441706703
- One electron energy = -123.272347778907
- Coulomb energy = 46.932769479968
- Exchange-Corr. energy = -9.277713459878
- Nuclear repulsion energy = 9.293850052114
-
- Numeric. integr. density = 10.000000182255
-
- Total iterative time = 0.3s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.027285 0.217217 0.000000 0.053886 -0.016628
- 2 H 0.000000 1.483269 -0.644023 -0.000000 -0.046371 0.025550
- 3 H -0.000000 -1.300501 -1.116390 -0.000000 -0.007515 -0.008923
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 1.209442
- Kin. energy (a.u.): 5 0.001163
- Pot. energy (a.u.): 5 -76.323442
- Tot. energy (a.u.): 5 -76.322278
- Target temp. (K) : 5 200.00
- Current temp. (K) : 5 244.91
- Dipole (a.u.) : 5 -2.610093E-10 1.084653E-01 -8.252185E-01
-
-
-
-
- NWChem Input Module
- -------------------
-
-
-
-
- CITATION
- --------
- Please cite the following reference when publishing
- results obtained with NWChem:
-
- M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
- T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
- E. Apra, T.L. Windus, W.A. de Jong
- "NWChem: a comprehensive and scalable open-source
- solution for large scale molecular simulations"
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
- AUTHORS
- -------
- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
- T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
- J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
- S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
- V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
- A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
- J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
- J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
- V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
- L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
- L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
- K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
- J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
- M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
- J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
- R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
- K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
- A. T. Wong, Z. Zhang.
-
- Total times cpu: 2.8s wall: 3.1s
diff --git a/tests/data/parsers/nwchem/output.out b/tests/data/parsers/nwchem/output.out
deleted file mode 100644
index 0bc108f80f9732c2dd59b998901e1ac77f2cb7ce..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/output.out
+++ /dev/null
@@ -1,3159 +0,0 @@
- argument 1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O 0.0 0.0 0.0
- H 0.0 0.0 1.0
- H 0.0 1.0 0.0
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft optimize
-================================================================================
-
-
-
-
-
-
- Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
-
-
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
- Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
-
- ACKNOWLEDGMENT
- --------------
-
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
- Job information
- ---------------
-
- hostname = lenovo700
- program = nwchem
- date = Wed Aug 17 11:37:45 2016
-
- compiled = Mon_Feb_15_08:24:17_2016
- source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
- nwchem branch = 6.6
- nwchem revision = 27746
- ga revision = 10594
- input = input.nw
- prefix = input.
- data base = ./input.db
- status = startup
- nproc = 1
- time left = -1s
-
-
-
- Memory information
- ------------------
-
- heap = 13107198 doubles = 100.0 Mbytes
- stack = 13107195 doubles = 100.0 Mbytes
- global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
- total = 52428793 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-
- Directory information
- ---------------------
-
- 0 permanent = .
- 0 scratch = .
-
-
-
-
- NWChem Input Module
- -------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
- ----------------------------------
-
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
-
- C2V symmetry detected
-
- ------
- auto-z
- ------
-
-
- Geometry "geometry" -> ""
- -------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.14142136
- 2 H 1.0000 0.70710678 0.00000000 0.56568542
- 3 H 1.0000 -0.70710678 0.00000000 0.56568542
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 8.8410208052
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value
- ----------- -------- ----- ----- ----- ----- ----- ----------
- 1 Stretch 1 2 1.00000
- 2 Stretch 1 3 1.00000
- 3 Bend 2 1 3 90.00000
-
-
- XYZ format geometry
- -------------------
- 3
- geometry
- O 0.00000000 0.00000000 -0.14142136
- H 0.70710678 0.00000000 0.56568542
- H -0.70710678 0.00000000 0.56568542
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.88973 | 1.00000
- 3 H | 1 O | 1.88973 | 1.00000
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 90.00
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
- library name resolved from: .nwchemrc
- library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-
- Basis "ao basis" -> "" (cartesian)
- -----
- H (Hydrogen)
- ------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 3.38650000E+01 0.025494
- 1 S 5.09479000E+00 0.190373
- 1 S 1.15879000E+00 0.852161
-
- 2 S 3.25840000E-01 1.000000
-
- 3 S 1.02741000E-01 1.000000
-
- O (Oxygen)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 8.58850000E+03 0.001895
- 1 S 1.29723000E+03 0.014386
- 1 S 2.99296000E+02 0.070732
- 1 S 8.73771000E+01 0.240001
- 1 S 2.56789000E+01 0.594797
- 1 S 3.74004000E+00 0.280802
-
- 2 S 4.21175000E+01 0.113889
- 2 S 9.62837000E+00 0.920811
- 2 S 2.85332000E+00 -0.003274
-
- 3 P 4.21175000E+01 0.036511
- 3 P 9.62837000E+00 0.237153
- 3 P 2.85332000E+00 0.819702
-
- 4 S 9.05661000E-01 1.000000
-
- 5 P 9.05661000E-01 1.000000
-
- 6 S 2.55611000E-01 1.000000
-
- 7 P 2.55611000E-01 1.000000
-
- 8 D 1.29200000E+00 1.000000
-
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
-
-
- NWChem Geometry Optimization
- ----------------------------
-
-
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
- maximum gradient threshold (gmax) = 0.000450
- rms gradient threshold (grms) = 0.000300
- maximum cartesian step threshold (xmax) = 0.001800
- rms cartesian step threshold (xrms) = 0.001200
- fixed trust radius (trust) = 0.300000
- maximum step size to saddle (sadstp) = 0.100000
- energy precision (eprec) = 5.0D-06
- maximum number of steps (nptopt) = 20
- initial hessian option (inhess) = 0
- line search option (linopt) = 1
- hessian update option (modupd) = 1
- saddle point option (modsad) = 0
- initial eigen-mode to follow (moddir) = 0
- initial variable to follow (vardir) = 0
- follow first negative mode (firstneg) = T
- apply conjugacy (opcg) = F
- source of zmatrix = autoz
-
-
- -------------------
- Energy Minimization
- -------------------
-
-
- Names of Z-matrix variables
- 1 2 3
-
- Variables with the same non-blank name are constrained to be equal
-
-
- Using diagonal initial Hessian
- Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
-
- --------
- Step 0
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.14142136
- 2 H 1.0000 0.70710678 0.00000000 0.56568542
- 3 H 1.0000 -0.70710678 0.00000000 0.56568542
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 8.8410208052
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 6.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Superposition of Atomic Density Guess
- -------------------------------------
-
- Sum of atomic energies: -75.77574266
-
- Non-variational initial energy
- ------------------------------
-
- Total energy = -75.874278
- 1-e energy = -121.209917
- 2-e energy = 36.494618
- HOMO = -0.460992
- LUMO = 0.060714
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.1
- Time prior to 1st pass: 0.1
-
- Kinetic energy = 76.717720506076
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222098
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184429
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.3783943639 -8.52D+01 3.59D-02 5.01D-01 0.2
-
- Kinetic energy = 74.474080853784
-
- d= 0,ls=0.0,diis 2 -76.3344301008 4.40D-02 2.14D-02 1.02D+00 0.2
-
- Kinetic energy = 76.563499897623
-
- d= 0,ls=0.0,diis 3 -76.4271723440 -9.27D-02 2.42D-03 3.10D-02 0.2
-
- Kinetic energy = 76.195319300833
-
- d= 0,ls=0.0,diis 4 -76.4293867273 -2.21D-03 4.22D-04 3.84D-04 0.3
-
- Kinetic energy = 76.208234186846
-
- d= 0,ls=0.0,diis 5 -76.4294179747 -3.12D-05 4.73D-05 6.17D-06 0.3
-
- Kinetic energy = 76.204164606424
-
- d= 0,ls=0.0,diis 6 -76.4294186114 -6.37D-07 1.12D-06 1.04D-08 0.3
-
-
- Total DFT energy = -76.429418611381
- One electron energy = -122.449124617482
- Coulomb energy = 46.504206560460
- Exchange energy = -8.998933786686
- Correlation energy = -0.326587572885
- Nuclear repulsion energy = 8.841020805213
-
- Numeric. integr. density = 9.999999689633
-
- Total iterative time = 0.3s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.887723D+01 Symmetry=a1
- MO Center= 6.4D-18, 2.2D-19, -1.4D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552160 1 O s 2 0.467343 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.378530D-01 Symmetry=a1
- MO Center= 1.5D-16, -1.6D-17, 9.9D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.534291 1 O s 10 0.423625 1 O s
- 2 -0.184117 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.414436D-01 Symmetry=b1
- MO Center= -1.9D-16, 7.9D-18, 1.2D-01, r^2= 8.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.361093 1 O px 11 0.248606 1 O px
- 3 0.238019 1 O px 21 0.189897 2 H s
- 24 -0.189897 3 H s 20 0.150238 2 H s
- 23 -0.150238 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.526231D-01 Symmetry=a1
- MO Center= 3.4D-17, -7.6D-34, -2.0D-01, r^2= 7.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 -0.377832 1 O s 9 0.349078 1 O pz
- 13 0.319408 1 O pz 6 -0.260357 1 O s
- 5 0.246884 1 O pz
-
- Vector 5 Occ=2.000000D+00 E=-2.457410D-01 Symmetry=b2
- MO Center= -8.8D-19, -4.6D-20, -1.3D-01, r^2= 6.1D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.495690 1 O py 8 0.423857 1 O py
- 4 0.305438 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 3.057886D-03 Symmetry=a1
- MO Center= -1.1D-15, 7.3D-17, 7.1D-01, r^2= 2.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.827228 1 O s 22 -0.698041 2 H s
- 25 -0.698041 3 H s 13 0.325335 1 O pz
- 9 0.207674 1 O pz 6 0.185721 1 O s
-
- Vector 7 Occ=0.000000D+00 E= 8.109053D-02 Symmetry=b1
- MO Center= 7.8D-16, 5.2D-18, 6.3D-01, r^2= 3.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.292663 2 H s 25 -1.292663 3 H s
- 11 -0.583754 1 O px 7 -0.253734 1 O px
- 3 -0.188574 1 O px 21 0.188169 2 H s
- 24 -0.188169 3 H s
-
- Vector 8 Occ=0.000000D+00 E= 3.151192D-01 Symmetry=b1
- MO Center= -4.4D-16, 1.8D-18, 2.5D-01, r^2= 2.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 -1.241676 2 H s 25 1.241676 3 H s
- 21 1.202708 2 H s 24 -1.202708 3 H s
- 11 -0.601141 1 O px 7 -0.164174 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.899828D-01 Symmetry=a1
- MO Center= 7.9D-16, 5.1D-17, 5.8D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.537143 2 H s 24 1.537143 3 H s
- 13 -0.807604 1 O pz 22 -0.776504 2 H s
- 25 -0.776504 3 H s 10 -0.736884 1 O s
- 9 -0.271174 1 O pz 5 -0.157938 1 O pz
- 6 -0.157305 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.343501D-01 Symmetry=b2
- MO Center= -1.2D-18, -2.1D-21, -1.4D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.121928 1 O py 8 -0.803421 1 O py
- 4 -0.273330 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.646430D-01 Symmetry=a1
- MO Center= 1.4D-16, 3.2D-17, -6.2D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.474111 1 O pz 9 -0.747576 1 O pz
- 21 -0.510630 2 H s 24 -0.510630 3 H s
- 6 0.353161 1 O s 5 -0.227985 1 O pz
-
- Vector 12 Occ=0.000000D+00 E= 8.610439D-01 Symmetry=b1
- MO Center= -6.4D-16, -9.5D-20, -1.5D-01, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.651352 1 O px 7 -0.830382 1 O px
- 22 -0.765944 2 H s 25 0.765944 3 H s
- 3 -0.259163 1 O px 21 -0.231208 2 H s
- 24 0.231208 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.036645D+00 Symmetry=a1
- MO Center= 8.3D-16, 1.3D-17, 2.5D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.135118 1 O s 6 -1.408504 1 O s
- 13 1.226308 1 O pz 21 -0.933994 2 H s
- 24 -0.933994 3 H s 22 -0.272524 2 H s
- 25 -0.272524 3 H s 9 -0.258569 1 O pz
- 14 -0.239882 1 O dxx 19 -0.234906 1 O dzz
-
- Vector 14 Occ=0.000000D+00 E= 1.984319D+00 Symmetry=b1
- MO Center= -2.1D-16, 2.5D-32, 4.8D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.653376 2 H s 24 -1.653376 3 H s
- 20 -0.926353 2 H s 23 0.926353 3 H s
- 22 -0.868221 2 H s 25 0.868221 3 H s
- 16 -0.699162 1 O dxz 11 -0.310510 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.091544D+00 Symmetry=a1
- MO Center= -1.2D-16, -3.5D-21, 5.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.631955 2 H s 24 1.631955 3 H s
- 20 -0.997630 2 H s 23 -0.997630 3 H s
- 22 -0.534556 2 H s 25 -0.534556 3 H s
- 13 -0.470237 1 O pz 10 -0.454927 1 O s
- 14 -0.240951 1 O dxx 17 0.217685 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = -0.11770266
-
- moments of inertia (a.u.)
- ------------------
- 3.196225286295 0.000000000000 0.000000000000
- 0.000000000000 6.795233176450 0.000000000000
- 0.000000000000 0.000000000000 3.599007890155
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.953890 0.476945 0.476945 0.000000
-
- 2 2 0 0 -3.691602 -3.631333 -3.631333 3.571064
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.504464 -2.752232 -2.752232 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.275822 -3.566337 -3.566337 2.856851
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 6.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.267248 0.000000 0.000000 -0.056081
- 2 H 1.336238 0.000000 1.068990 -0.006520 0.000000 0.028040
- 3 H -1.336238 0.000000 1.068990 0.006520 0.000000 0.028040
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
-@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
-@ ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 0 -76.42941861 0.0D+00 0.02444 0.01880 0.00000 0.00000 0.4
-
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 1.00000 0.01522
- 2 Stretch 1 3 1.00000 0.01522
- 3 Bend 2 1 3 90.00000 -0.02444
-
- Restricting large step in mode 3 eval= 4.8D-02 step= 5.1D-01 new= 3.0D-01
- Restricting overall step due to large component. alpha= 1.00
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.4
- Time prior to 1st pass: 0.4
-
- Kinetic energy = 76.224888867220
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4335254523 -8.55D+01 5.71D-03 1.11D-02 0.5
-
- Kinetic energy = 76.410189861786
-
- d= 0,ls=0.0,diis 2 -76.4347505400 -1.23D-03 1.98D-03 6.29D-03 0.5
-
- Kinetic energy = 76.153862196243
-
- d= 0,ls=0.0,diis 3 -76.4350567042 -3.06D-04 7.38D-04 3.01D-03 0.6
-
- Kinetic energy = 76.258009373114
-
- d= 0,ls=0.0,diis 4 -76.4352913238 -2.35D-04 4.28D-05 5.89D-06 0.6
-
- Kinetic energy = 76.261987855622
-
- d= 0,ls=0.0,diis 5 -76.4352918871 -5.63D-07 1.06D-06 3.44D-09 0.6
-
-
- Total DFT energy = -76.435291887120
- One electron energy = -122.837809492827
- Coulomb energy = 46.717635011511
- Exchange energy = -9.020290150285
- Correlation energy = -0.327702033264
- Nuclear repulsion energy = 9.032874777744
-
- Numeric. integr. density = 9.999998749318
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886839D+01 Symmetry=a1
- MO Center= -6.2D-19, -6.0D-20, -9.2D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552154 1 O s 2 0.467311 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.391500D-01 Symmetry=a1
- MO Center= -1.6D-19, 1.4D-35, 1.3D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.536036 1 O s 10 0.422767 1 O s
- 2 -0.184744 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.656301D-01 Symmetry=b1
- MO Center= -2.1D-17, -1.4D-17, 1.5D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.360007 1 O px 3 0.235959 1 O px
- 11 0.235156 1 O px 21 0.185064 2 H s
- 24 -0.185064 3 H s 20 0.156094 2 H s
- 23 -0.156094 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.336460D-01 Symmetry=a1
- MO Center= 3.0D-17, 3.8D-34, -1.8D-01, r^2= 7.1D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 9 0.358216 1 O pz 10 -0.354312 1 O s
- 13 0.350978 1 O pz 5 0.254973 1 O pz
- 6 -0.246579 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.440609D-01 Symmetry=b2
- MO Center= -4.6D-18, -8.6D-22, -8.1D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.497353 1 O py 8 0.423148 1 O py
- 4 0.304365 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.194875D-02 Symmetry=a1
- MO Center= -1.7D-15, 5.5D-17, 6.9D-01, r^2= 3.0D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.869428 1 O s 22 -0.721607 2 H s
- 25 -0.721607 3 H s 13 0.300162 1 O pz
- 6 0.193314 1 O s 9 0.189483 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 8.897537D-02 Symmetry=b1
- MO Center= 1.6D-15, 8.3D-18, 6.3D-01, r^2= 3.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.315447 2 H s 25 -1.315447 3 H s
- 11 -0.580415 1 O px 7 -0.243792 1 O px
- 3 -0.180132 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.363894D-01 Symmetry=b1
- MO Center= 2.2D-16, 3.9D-18, 2.0D-01, r^2= 2.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.277047 2 H s 24 -1.277047 3 H s
- 22 -1.113120 2 H s 25 1.113120 3 H s
- 11 -0.756672 1 O px 7 -0.185276 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.943975D-01 Symmetry=a1
- MO Center= 1.0D-16, -2.2D-22, 5.8D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.570711 2 H s 24 1.570711 3 H s
- 10 -0.861835 1 O s 13 -0.811821 1 O pz
- 22 -0.747057 2 H s 25 -0.747057 3 H s
- 9 -0.237618 1 O pz 6 -0.161102 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.360069D-01 Symmetry=b2
- MO Center= -3.2D-18, -4.3D-21, -9.2D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.121303 1 O py 8 -0.804720 1 O py
- 4 -0.273329 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.567592D-01 Symmetry=a1
- MO Center= 2.2D-17, 5.0D-18, -4.8D-01, r^2= 1.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.445196 1 O pz 9 -0.769496 1 O pz
- 21 -0.457693 2 H s 24 -0.457693 3 H s
- 6 0.261025 1 O s 5 -0.240287 1 O pz
- 10 0.234711 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.643527D-01 Symmetry=b1
- MO Center= 1.3D-15, -6.0D-19, -1.1D-01, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.720158 1 O px 7 -0.835036 1 O px
- 22 -0.769873 2 H s 25 0.769873 3 H s
- 3 -0.257443 1 O px 21 -0.258483 2 H s
- 24 0.258483 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.035813D+00 Symmetry=a1
- MO Center= -8.9D-16, -2.6D-18, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.143680 1 O s 6 -1.431353 1 O s
- 13 1.016882 1 O pz 21 -0.817331 2 H s
- 24 -0.817331 3 H s 22 -0.334642 2 H s
- 25 -0.334642 3 H s 14 -0.250919 1 O dxx
- 19 -0.222775 1 O dzz 9 -0.201033 1 O pz
-
- Vector 14 Occ=0.000000D+00 E= 1.987622D+00 Symmetry=b1
- MO Center= -2.8D-16, 4.9D-32, 4.5D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.644286 2 H s 24 -1.644286 3 H s
- 20 -0.910068 2 H s 23 0.910068 3 H s
- 22 -0.817291 2 H s 25 0.817291 3 H s
- 16 -0.709549 1 O dxz 11 -0.387110 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.067281D+00 Symmetry=a1
- MO Center= 1.7D-16, -9.2D-23, 5.4D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.675284 2 H s 24 1.675284 3 H s
- 20 -0.986367 2 H s 23 -0.986367 3 H s
- 10 -0.586609 1 O s 22 -0.522988 2 H s
- 25 -0.522988 3 H s 13 -0.492682 1 O pz
- 14 -0.304859 1 O dxx 17 0.211572 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = -0.04015001
-
- moments of inertia (a.u.)
- ------------------
- 2.562431654489 0.000000000000 0.000000000000
- 0.000000000000 6.531347043594 0.000000000000
- 0.000000000000 0.000000000000 3.968915389105
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.913431 0.130522 0.130522 0.652386
-
- 2 2 0 0 -3.372974 -3.655537 -3.655537 3.938100
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.475194 -2.737597 -2.737597 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.344592 -3.338754 -3.338754 2.332915
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-8.7D-03 hess= 2.8D-03 energy= -76.435292 mode=downhill
- new step= 1.53 predicted energy= -76.436095
-
- --------
- Step 1
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06559340
- 2 H 1.0000 0.75846814 0.00000000 0.52777145
- 3 H 1.0000 -0.75846814 0.00000000 0.52777145
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.1410541682
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0030584333
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.7
- Time prior to 1st pass: 0.7
-
- Kinetic energy = 76.276527443972
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4356161296 -8.56D+01 2.91D-03 3.03D-03 0.7
-
- Kinetic energy = 76.370020459937
-
- d= 0,ls=0.0,diis 2 -76.4359552178 -3.39D-04 9.91D-04 1.60D-03 0.8
-
- Kinetic energy = 76.238989207584
-
- d= 0,ls=0.0,diis 3 -76.4360295808 -7.44D-05 3.75D-04 7.98D-04 0.8
-
- Kinetic energy = 76.293067140943
-
- d= 0,ls=0.0,diis 4 -76.4360910558 -6.15D-05 2.24D-05 1.44D-06 0.8
-
- Kinetic energy = 76.295047473774
-
- d= 0,ls=0.0,diis 5 -76.4360911945 -1.39D-07 5.98D-07 1.19D-09 0.9
-
-
- Total DFT energy = -76.436091194526
- One electron energy = -123.051171698386
- Coulomb energy = 46.834078704526
- Exchange energy = -9.031723952362
- Correlation energy = -0.328328416551
- Nuclear repulsion energy = 9.141054168247
-
- Numeric. integr. density = 10.000000231088
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886357D+01 Symmetry=a1
- MO Center= 1.5D-18, -2.2D-20, -6.5D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552149 1 O s 2 0.467292 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.400739D-01 Symmetry=a1
- MO Center= -3.2D-17, 1.8D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.537054 1 O s 10 0.421132 1 O s
- 2 -0.185067 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.782817D-01 Symmetry=b1
- MO Center= 9.0D-17, -1.4D-17, 1.6D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.359898 1 O px 3 0.235321 1 O px
- 11 0.228678 1 O px 21 0.182283 2 H s
- 24 -0.182283 3 H s 20 0.158832 2 H s
- 23 -0.158832 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.239483D-01 Symmetry=a1
- MO Center= -8.2D-18, 2.8D-17, -1.6D-01, r^2= 6.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.366691 1 O pz 9 0.362993 1 O pz
- 10 -0.341101 1 O s 5 0.259044 1 O pz
- 6 -0.238438 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.432770D-01 Symmetry=b2
- MO Center= 6.8D-17, 3.9D-21, -5.5D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498189 1 O py 8 0.422822 1 O py
- 4 0.303785 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.617712D-02 Symmetry=a1
- MO Center= -8.0D-15, -4.2D-17, 6.8D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.893108 1 O s 22 -0.732155 2 H s
- 25 -0.732155 3 H s 13 0.287127 1 O pz
- 6 0.197408 1 O s 9 0.180042 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.276359D-02 Symmetry=b1
- MO Center= 9.0D-15, -6.8D-18, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.327419 2 H s 25 -1.327419 3 H s
- 11 -0.575945 1 O px 7 -0.237760 1 O px
- 3 -0.175113 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.504070D-01 Symmetry=b1
- MO Center= 3.5D-15, -5.3D-18, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.328908 2 H s 24 -1.328908 3 H s
- 22 -1.052430 2 H s 25 1.052430 3 H s
- 11 -0.849570 1 O px 7 -0.195372 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.919035D-01 Symmetry=a1
- MO Center= -3.8D-15, -2.4D-17, 5.8D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.574277 2 H s 24 1.574277 3 H s
- 10 -0.923745 1 O s 13 -0.804144 1 O pz
- 22 -0.727763 2 H s 25 -0.727763 3 H s
- 9 -0.216136 1 O pz 6 -0.159278 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.368368D-01 Symmetry=b2
- MO Center= -7.4D-18, -3.0D-22, -6.5D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120990 1 O py 8 -0.805406 1 O py
- 4 -0.273309 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.526955D-01 Symmetry=a1
- MO Center= 7.0D-17, -2.7D-17, -4.0D-01, r^2= 1.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.416773 1 O pz 9 -0.779645 1 O pz
- 21 -0.413770 2 H s 24 -0.413770 3 H s
- 10 0.287178 1 O s 5 -0.246543 1 O pz
- 6 0.212840 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.662519D-01 Symmetry=b1
- MO Center= -5.9D-17, 3.2D-31, -9.1D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.762563 1 O px 7 -0.837224 1 O px
- 22 -0.774417 2 H s 25 0.774417 3 H s
- 21 -0.277954 2 H s 24 0.277954 3 H s
- 3 -0.256386 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.033844D+00 Symmetry=a1
- MO Center= -5.8D-16, -2.0D-21, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.124610 1 O s 6 -1.439072 1 O s
- 13 0.897048 1 O pz 21 -0.741052 2 H s
- 24 -0.741052 3 H s 22 -0.368911 2 H s
- 25 -0.368911 3 H s 14 -0.253810 1 O dxx
- 19 -0.216989 1 O dzz 17 -0.179254 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 1.993161D+00 Symmetry=b1
- MO Center= 5.0D-15, -2.4D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.646926 2 H s 24 -1.646926 3 H s
- 20 -0.904310 2 H s 23 0.904310 3 H s
- 22 -0.793014 2 H s 25 0.793014 3 H s
- 16 -0.709754 1 O dxz 11 -0.432786 1 O px
- 3 0.157395 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.051346D+00 Symmetry=a1
- MO Center= -6.8D-15, 9.1D-18, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.687543 2 H s 24 1.687543 3 H s
- 20 -0.976448 2 H s 23 -0.976448 3 H s
- 10 -0.650475 1 O s 22 -0.514130 2 H s
- 25 -0.514130 3 H s 13 -0.493909 1 O pz
- 14 -0.332983 1 O dxx 17 0.207865 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00153629
-
- moments of inertia (a.u.)
- ------------------
- 2.250665754918 0.000000000000 0.000000000000
- 0.000000000000 6.391496542812 0.000000000000
- 0.000000000000 0.000000000000 4.140830787894
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.887419 -0.057820 -0.057820 1.003058
-
- 2 2 0 0 -3.213338 -3.661009 -3.661009 4.108680
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.458622 -2.729311 -2.729311 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.380088 -3.246196 -3.246196 2.112304
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.123954 0.000000 0.000000 0.005355
- 2 H 1.433297 0.000000 0.997343 -0.007114 0.000000 -0.002678
- 3 H -1.433297 0.000000 0.997343 0.007114 0.000000 -0.002678
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 1 -76.43609119 -6.7D-03 0.00725 0.00606 0.07309 0.14394 1.0
-
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96299 -0.00725
- 2 Stretch 1 3 0.96299 -0.00725
- 3 Bend 2 1 3 103.92643 -0.00219
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.0
- Time prior to 1st pass: 1.0
-
- Kinetic energy = 76.283049123314
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4360951811 -8.55D+01 7.11D-04 8.64D-04 1.0
-
- Kinetic energy = 76.203573797121
-
- d= 0,ls=0.0,diis 2 -76.4361246164 -2.94D-05 5.28D-04 6.74D-04 1.1
-
- Kinetic energy = 76.277316544264
-
- d= 0,ls=0.0,diis 3 -76.4361672026 -4.26D-05 1.83D-04 1.47D-04 1.1
-
- Kinetic energy = 76.253201299014
-
- d= 0,ls=0.0,diis 4 -76.4361787026 -1.15D-05 1.59D-05 7.92D-07 1.1
-
- Kinetic energy = 76.254076602436
-
- d= 0,ls=0.0,diis 5 -76.4361787618 -5.92D-08 1.53D-06 6.51D-09 1.2
-
-
- Total DFT energy = -76.436178761780
- One electron energy = -122.855090686315
- Coulomb energy = 46.739242126155
- Exchange energy = -9.021206541888
- Correlation energy = -0.327799018772
- Nuclear repulsion energy = 9.028675359040
-
- Numeric. integr. density = 10.000001325641
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886478D+01 Symmetry=a1
- MO Center= -5.5D-18, 9.0D-21, -6.4D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552155 1 O s 2 0.467303 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.341773D-01 Symmetry=a1
- MO Center= 4.4D-17, -1.6D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538778 1 O s 10 0.424697 1 O s
- 2 -0.185656 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.766248D-01 Symmetry=b1
- MO Center= 4.2D-17, -1.2D-17, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.358479 1 O px 3 0.234173 1 O px
- 11 0.229520 1 O px 21 0.182915 2 H s
- 24 -0.182915 3 H s 20 0.158076 2 H s
- 23 -0.158076 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.209144D-01 Symmetry=a1
- MO Center= 1.3D-17, 1.3D-17, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.370031 1 O pz 9 0.363118 1 O pz
- 10 -0.335615 1 O s 5 0.259392 1 O pz
- 6 -0.235408 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.422224D-01 Symmetry=b2
- MO Center= 5.7D-17, -7.3D-22, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498409 1 O py 8 0.422465 1 O py
- 4 0.304028 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.379279D-02 Symmetry=a1
- MO Center= 1.2D-14, -4.5D-17, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.889799 1 O s 22 -0.724981 2 H s
- 25 -0.724981 3 H s 13 0.293427 1 O pz
- 6 0.199053 1 O s 9 0.182164 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 8.989835D-02 Symmetry=b1
- MO Center= -1.1D-14, -2.5D-32, 6.3D-01, r^2= 3.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.294495 2 H s 25 -1.294495 3 H s
- 11 -0.579545 1 O px 7 -0.241028 1 O px
- 3 -0.177605 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.475741D-01 Symmetry=b1
- MO Center= -8.9D-16, 0.0D+00, 1.8D-01, r^2= 2.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.316878 2 H s 24 -1.316878 3 H s
- 22 -1.063674 2 H s 25 1.063674 3 H s
- 11 -0.829783 1 O px 7 -0.195865 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.816205D-01 Symmetry=a1
- MO Center= 7.6D-16, -1.7D-17, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.528999 2 H s 24 1.528999 3 H s
- 10 -0.845333 1 O s 13 -0.760275 1 O pz
- 22 -0.737462 2 H s 25 -0.737462 3 H s
- 9 -0.208456 1 O pz 6 -0.156254 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.371605D-01 Symmetry=b2
- MO Center= 9.2D-18, 4.1D-21, -6.4D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120904 1 O py 8 -0.805352 1 O py
- 4 -0.273429 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.531442D-01 Symmetry=a1
- MO Center= 3.3D-16, 7.9D-18, -3.9D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.397752 1 O pz 9 -0.781592 1 O pz
- 21 -0.396025 2 H s 24 -0.396025 3 H s
- 10 0.255467 1 O s 5 -0.247883 1 O pz
- 6 0.213101 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.655674D-01 Symmetry=b1
- MO Center= 1.3D-15, -1.1D-18, -9.8D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.772511 1 O px 7 -0.837334 1 O px
- 22 -0.743467 2 H s 25 0.743467 3 H s
- 21 -0.299552 2 H s 24 0.299552 3 H s
- 3 -0.255877 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.031682D+00 Symmetry=a1
- MO Center= -2.3D-15, 1.4D-17, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.073332 1 O s 6 -1.435587 1 O s
- 13 0.867664 1 O pz 21 -0.719861 2 H s
- 24 -0.719861 3 H s 22 -0.364989 2 H s
- 25 -0.364989 3 H s 14 -0.252901 1 O dxx
- 19 -0.215026 1 O dzz 17 -0.179878 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.004395D+00 Symmetry=b1
- MO Center= -2.2D-16, -4.3D-32, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.639102 2 H s 24 -1.639102 3 H s
- 20 -0.910294 2 H s 23 0.910294 3 H s
- 22 -0.793884 2 H s 25 0.793884 3 H s
- 16 -0.711930 1 O dxz 11 -0.416506 1 O px
- 3 0.155995 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.047148D+00 Symmetry=a1
- MO Center= -7.8D-16, 8.7D-23, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.674277 2 H s 24 1.674277 3 H s
- 20 -0.979012 2 H s 23 -0.979012 3 H s
- 10 -0.597950 1 O s 22 -0.521277 2 H s
- 25 -0.521277 3 H s 13 -0.466032 1 O pz
- 14 -0.339017 1 O dxx 17 0.201063 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00344348
-
- moments of inertia (a.u.)
- ------------------
- 2.236885719831 0.000000000000 0.000000000000
- 0.000000000000 6.555747211954 0.000000000000
- 0.000000000000 0.000000000000 4.318861492123
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.878403 -0.070350 -0.070350 1.019102
-
- 2 2 0 0 -3.157469 -3.721399 -3.721399 4.285329
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.476746 -2.738373 -2.738373 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.409719 -3.256475 -3.256475 2.103231
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-4.2D-04 hess= 3.3D-04 energy= -76.436179 mode=downhill
- new step= 0.63 predicted energy= -76.436223
-
- --------
- Step 2
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06484821
- 2 H 1.0000 0.76867812 0.00000000 0.52739885
- 3 H 1.0000 -0.76867812 0.00000000 0.52739885
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0695593670
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0129158389
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.2
- Time prior to 1st pass: 1.2
-
- Kinetic energy = 76.258198126760
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4362106235 -8.55D+01 2.59D-04 1.15D-04 1.2
-
- Kinetic energy = 76.287179053749
-
- d= 0,ls=0.0,diis 2 -76.4362145678 -3.94D-06 1.91D-04 8.97D-05 1.3
-
- Kinetic energy = 76.260366413439
-
- d= 0,ls=0.0,diis 3 -76.4362202618 -5.69D-06 6.62D-05 1.91D-05 1.3
-
- Kinetic energy = 76.269064671577
-
- d= 0,ls=0.0,diis 4 -76.4362217488 -1.49D-06 5.89D-06 1.07D-07 1.3
-
- Kinetic energy = 76.268735968138
-
- d= 0,ls=0.0,diis 5 -76.4362217568 -8.00D-09 5.74D-07 9.30D-10 1.4
-
-
- Total DFT energy = -76.436221756789
- One electron energy = -122.926349028256
- Coulomb energy = 46.773570262931
- Exchange energy = -9.025010380673
- Correlation energy = -0.327991977832
- Nuclear repulsion energy = 9.069559367041
-
- Numeric. integr. density = 10.000000924994
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886435D+01 Symmetry=a1
- MO Center= -7.9D-18, -3.0D-21, -6.5D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552153 1 O s 2 0.467299 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.363150D-01 Symmetry=a1
- MO Center= 1.7D-17, 1.3D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538148 1 O s 10 0.423411 1 O s
- 2 -0.185441 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.772398D-01 Symmetry=b1
- MO Center= 1.4D-17, -7.3D-17, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.359002 1 O px 3 0.234591 1 O px
- 11 0.229205 1 O px 21 0.182677 2 H s
- 24 -0.182677 3 H s 20 0.158356 2 H s
- 23 -0.158356 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.220245D-01 Symmetry=a1
- MO Center= 4.3D-17, 2.5D-17, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.368837 1 O pz 9 0.363074 1 O pz
- 10 -0.337584 1 O s 5 0.259265 1 O pz
- 6 -0.236519 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.426083D-01 Symmetry=b2
- MO Center= 2.7D-18, -5.1D-23, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498332 1 O py 8 0.422593 1 O py
- 4 0.303939 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.468674D-02 Symmetry=a1
- MO Center= -1.7D-16, 4.9D-24, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.891086 1 O s 22 -0.727683 2 H s
- 25 -0.727683 3 H s 13 0.291155 1 O pz
- 6 0.198443 1 O s 9 0.181388 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.095263D-02 Symmetry=b1
- MO Center= -2.2D-16, -7.7D-34, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.306433 2 H s 25 -1.306433 3 H s
- 11 -0.578249 1 O px 7 -0.239838 1 O px
- 3 -0.176692 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.485904D-01 Symmetry=b1
- MO Center= 0.0D+00, 2.8D-32, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.321195 2 H s 24 -1.321195 3 H s
- 22 -1.059613 2 H s 25 1.059613 3 H s
- 11 -0.837026 1 O px 7 -0.195688 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.853738D-01 Symmetry=a1
- MO Center= -5.7D-16, 1.7D-17, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.545379 2 H s 24 1.545379 3 H s
- 10 -0.873686 1 O s 13 -0.776159 1 O pz
- 22 -0.733872 2 H s 25 -0.733872 3 H s
- 9 -0.211266 1 O pz 6 -0.157397 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.370398D-01 Symmetry=b2
- MO Center= -1.5D-17, -1.2D-21, -6.4D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120934 1 O py 8 -0.805373 1 O py
- 4 -0.273386 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.529857D-01 Symmetry=a1
- MO Center= -2.9D-16, 7.1D-18, -4.0D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.404577 1 O pz 9 -0.780897 1 O pz
- 21 -0.402396 2 H s 24 -0.402396 3 H s
- 10 0.266757 1 O s 5 -0.247396 1 O pz
- 6 0.213070 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.657953D-01 Symmetry=b1
- MO Center= 4.6D-16, -1.2D-32, -9.6D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.768876 1 O px 7 -0.837297 1 O px
- 22 -0.754743 2 H s 25 0.754743 3 H s
- 21 -0.291632 2 H s 24 0.291632 3 H s
- 3 -0.256066 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.032492D+00 Symmetry=a1
- MO Center= 4.2D-16, -7.1D-19, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.091949 1 O s 6 -1.436869 1 O s
- 13 0.878415 1 O pz 21 -0.727570 2 H s
- 24 -0.727570 3 H s 22 -0.366403 2 H s
- 25 -0.366403 3 H s 14 -0.253257 1 O dxx
- 19 -0.215738 1 O dzz 17 -0.179651 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.000213D+00 Symmetry=b1
- MO Center= 3.9D-14, 3.7D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.641899 2 H s 24 -1.641899 3 H s
- 20 -0.908054 2 H s 23 0.908054 3 H s
- 22 -0.793582 2 H s 25 0.793582 3 H s
- 16 -0.711252 1 O dxz 11 -0.422459 1 O px
- 3 0.156540 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.048505D+00 Symmetry=a1
- MO Center= -3.8D-14, 9.1D-24, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.679084 2 H s 24 1.679084 3 H s
- 20 -0.978056 2 H s 23 -0.978056 3 H s
- 10 -0.616955 1 O s 22 -0.518694 2 H s
- 25 -0.518694 3 H s 13 -0.476132 1 O pz
- 14 -0.336839 1 O dxx 17 0.203495 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00270809
-
- moments of inertia (a.u.)
- ------------------
- 2.242194125664 0.000000000000 0.000000000000
- 0.000000000000 6.495257333379 0.000000000000
- 0.000000000000 0.000000000000 4.253063207715
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.881756 -0.065580 -0.065580 1.012916
-
- 2 2 0 0 -3.178109 -3.699075 -3.699075 4.220041
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.470115 -2.735057 -2.735057 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.398870 -3.252794 -3.252794 2.106719
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.122545 0.000000 0.000000 -0.000759
- 2 H 1.452591 0.000000 0.996639 0.000052 0.000000 0.000380
- 3 H -1.452591 0.000000 0.996639 -0.000052 0.000000 0.000380
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 2 -76.43622176 -1.3D-04 0.00027 0.00027 0.00914 0.01934 1.5
- ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.97037 0.00027
- 2 Stretch 1 3 0.97037 0.00027
- 3 Bend 2 1 3 104.77331 -0.00026
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.5
- Time prior to 1st pass: 1.5
-
- Kinetic energy = 76.269244971828
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4362222033 -8.55D+01 9.53D-05 3.37D-06 1.5
-
- Kinetic energy = 76.272078076846
-
- d= 0,ls=0.0,diis 2 -76.4362225940 -3.91D-07 3.28D-05 1.59D-06 1.6
-
- Kinetic energy = 76.267794817205
-
- d= 0,ls=0.0,diis 3 -76.4362226556 -6.17D-08 1.30D-05 9.63D-07 1.6
-
- Kinetic energy = 76.269675766810
-
- d= 0,ls=0.0,diis 4 -76.4362227303 -7.47D-08 8.13D-07 1.68D-09 1.6
-
-
- Total DFT energy = -76.436222730346
- One electron energy = -122.932825886999
- Coulomb energy = 46.777143343671
- Exchange energy = -9.025350028114
- Correlation energy = -0.328011571936
- Nuclear repulsion energy = 9.072821413032
-
- Numeric. integr. density = 10.000000948150
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
- MO Center= 2.0D-17, -2.1D-19, -6.4D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552153 1 O s 2 0.467298 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.363247D-01 Symmetry=a1
- MO Center= -3.1D-17, 3.5D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538187 1 O s 10 0.423352 1 O s
- 2 -0.185453 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.776531D-01 Symmetry=b1
- MO Center= 0.0D+00, -3.1D-35, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.358998 1 O px 3 0.234569 1 O px
- 11 0.229000 1 O px 21 0.182584 2 H s
- 24 -0.182584 3 H s 20 0.158442 2 H s
- 23 -0.158442 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.216870D-01 Symmetry=a1
- MO Center= -9.5D-18, -1.5D-33, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.369361 1 O pz 9 0.363237 1 O pz
- 10 -0.337122 1 O s 5 0.259403 1 O pz
- 6 -0.236218 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.425772D-01 Symmetry=b2
- MO Center= 6.8D-17, 1.5D-21, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498362 1 O py 8 0.422580 1 O py
- 4 0.303920 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.481390D-02 Symmetry=a1
- MO Center= 6.1D-16, 1.9D-17, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.891905 1 O s 22 -0.727985 2 H s
- 25 -0.727985 3 H s 13 0.290735 1 O pz
- 6 0.198594 1 O s 9 0.181075 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.106942D-02 Symmetry=b1
- MO Center= -7.8D-16, -9.2D-33, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.306741 2 H s 25 -1.306741 3 H s
- 11 -0.578097 1 O px 7 -0.239640 1 O px
- 3 -0.176528 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.490911D-01 Symmetry=b1
- MO Center= 5.4D-15, -2.9D-17, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.323078 2 H s 24 -1.323078 3 H s
- 22 -1.057732 2 H s 25 1.057732 3 H s
- 11 -0.840216 1 O px 7 -0.196033 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.851863D-01 Symmetry=a1
- MO Center= -6.3D-15, -8.5D-22, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.545091 2 H s 24 1.545091 3 H s
- 10 -0.875283 1 O s 13 -0.775549 1 O pz
- 22 -0.733239 2 H s 25 -0.733239 3 H s
- 9 -0.210498 1 O pz 6 -0.157284 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.370693D-01 Symmetry=b2
- MO Center= 3.1D-19, 6.5D-22, -6.3D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120923 1 O py 8 -0.805396 1 O py
- 4 -0.273386 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.528595D-01 Symmetry=a1
- MO Center= -2.0D-17, -1.9D-17, -3.9D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.403458 1 O pz 9 -0.781214 1 O pz
- 21 -0.400737 2 H s 24 -0.400737 3 H s
- 10 0.268184 1 O s 5 -0.247600 1 O pz
- 6 0.211486 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.658656D-01 Symmetry=b1
- MO Center= 5.6D-16, -1.4D-18, -9.5D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.770499 1 O px 7 -0.837371 1 O px
- 22 -0.754789 2 H s 25 0.754789 3 H s
- 21 -0.292511 2 H s 24 0.292511 3 H s
- 3 -0.256025 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.032415D+00 Symmetry=a1
- MO Center= 5.8D-16, -1.2D-17, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.090960 1 O s 6 -1.437073 1 O s
- 13 0.874308 1 O pz 21 -0.724870 2 H s
- 24 -0.724870 3 H s 22 -0.367535 2 H s
- 25 -0.367535 3 H s 14 -0.253314 1 O dxx
- 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
- MO Center= -1.9D-14, 1.1D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.642070 2 H s 24 -1.642070 3 H s
- 20 -0.907926 2 H s 23 0.907926 3 H s
- 22 -0.792821 2 H s 25 0.792821 3 H s
- 16 -0.711183 1 O dxz 11 -0.423992 1 O px
- 3 0.156905 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
- MO Center= 1.8D-14, 2.4D-22, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.679273 2 H s 24 1.679273 3 H s
- 20 -0.977675 2 H s 23 -0.977675 3 H s
- 10 -0.618732 1 O s 22 -0.518399 2 H s
- 25 -0.518399 3 H s 13 -0.475912 1 O pz
- 14 -0.337735 1 O dxx 17 0.203346 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00415300
-
- moments of inertia (a.u.)
- ------------------
- 2.231770022548 0.000000000000 0.000000000000
- 0.000000000000 6.491112067909 0.000000000000
- 0.000000000000 0.000000000000 4.259342045361
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.880768 -0.072151 -0.072151 1.025071
-
- 2 2 0 0 -3.172559 -3.699415 -3.699415 4.226271
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.469619 -2.734809 -2.734809 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.400194 -3.250036 -3.250036 2.099879
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-1.9D-06 hess= 8.9D-07 energy= -76.436223 mode=accept
- new step= 1.00 predicted energy= -76.436223
-
- --------
- Step 3
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06392934
- 2 H 1.0000 0.76924532 0.00000000 0.52693942
- 3 H 1.0000 -0.76924532 0.00000000 0.52693942
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0728214130
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0250706909
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
-
- The DFT is already converged
-
- Total DFT energy = -76.436222730346
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.120809 0.000000 0.000000 -0.000037
- 2 H 1.453663 0.000000 0.995771 0.000006 0.000000 0.000018
- 3 H -1.453663 0.000000 0.995771 -0.000006 0.000000 0.000018
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
- ok ok ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 0.00002
- 2 Stretch 1 3 0.96998 0.00002
- 3 Bend 2 1 3 104.94320 -0.00001
-
-
- ----------------------
- Optimization converged
- ----------------------
-
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
- ok ok ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 0.00002
- 2 Stretch 1 3 0.96998 0.00002
- 3 Bend 2 1 3 104.94320 -0.00001
-
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06392934
- 2 H 1.0000 0.76924532 0.00000000 0.52693942
- 3 H 1.0000 -0.76924532 0.00000000 0.52693942
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0728214130
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0250706909
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- Final and change from initial internal coordinates
- --------------------------------------------------
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Change
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 -0.03002
- 2 Stretch 1 3 0.96998 -0.03002
- 3 Bend 2 1 3 104.94320 14.94320
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.83300 | 0.96998
- 3 H | 1 O | 1.83300 | 0.96998
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 104.94
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
-
- Task times cpu: 1.7s wall: 1.8s
- Summary of allocated global arrays
------------------------------------
- No active global arrays
-
-
-
- GA Statistics for process 0
- ------------------------------
-
- create destroy get put acc scatter gather read&inc
-calls: 1042 1042 5.00e+04 7390 1.00e+04 0 0 2706
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total: 1.72e+07 4.94e+06 8.13e+06 0.00e+00 0.00e+00 2.16e+04
-bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 195000 bytes
-MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
-MA usage statistics:
-
- allocation statistics:
- heap stack
- ---- -----
- current number of blocks 0 0
- maximum number of blocks 25 55
- current total bytes 0 0
- maximum total bytes 2636216 22510904
- maximum total K-bytes 2637 22511
- maximum total M-bytes 3 23
-
-
- NWChem Input Module
- -------------------
-
-
-
-
-
- CITATION
- --------
- Please cite the following reference when publishing
- results obtained with NWChem:
-
- M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
- T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
- E. Apra, T.L. Windus, W.A. de Jong
- "NWChem: a comprehensive and scalable open-source
- solution for large scale molecular simulations"
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
- AUTHORS
- -------
- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
- T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
- J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
- S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
- V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
- A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
- J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
- J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
- V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
- L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
- L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
- K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
- J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
- M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
- J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
- R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
- K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
- A. T. Wong, Z. Zhang.
-
- Total times cpu: 1.7s wall: 1.8s
diff --git a/tests/data/parsers/nwchem/single_point/input.b b/tests/data/parsers/nwchem/single_point/input.b
deleted file mode 100644
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deleted file mode 100644
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diff --git a/tests/data/parsers/nwchem/single_point/input.c b/tests/data/parsers/nwchem/single_point/input.c
deleted file mode 100644
index 9018360d65a49dda333511f8531383512fceb991..0000000000000000000000000000000000000000
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diff --git a/tests/data/parsers/nwchem/single_point/input.db b/tests/data/parsers/nwchem/single_point/input.db
deleted file mode 100644
index fcae848aacc0a5a9731d01ab6c849118721d6a7a..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.db and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.gridpts.0 b/tests/data/parsers/nwchem/single_point/input.gridpts.0
deleted file mode 100644
index 2784a14b884d07b6fb3244a3794af0c732c0c59d..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.gridpts.0 and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.movecs b/tests/data/parsers/nwchem/single_point/input.movecs
deleted file mode 100644
index 9cc91324575cd01737f2901da7b7dac7ab95c52a..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.movecs and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.nw b/tests/data/parsers/nwchem/single_point/input.nw
deleted file mode 100644
index 19f35ea987bed6923d42784fb69dedce9a589832..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/single_point/input.nw
+++ /dev/null
@@ -1,18 +0,0 @@
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O 0.00000000 0.00000000 -0.06392934
- H 0.76924532 0.00000000 0.52693942
- H -0.76924532 0.00000000 0.52693942
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft gradient
diff --git a/tests/data/parsers/nwchem/single_point/input.p b/tests/data/parsers/nwchem/single_point/input.p
deleted file mode 100644
index 9c6e6abd7b8b531a0fc326b81f1070c6db3308df..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.p and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.zmat b/tests/data/parsers/nwchem/single_point/input.zmat
deleted file mode 100644
index 328dcace281d00a0511de31321f367da587369b4..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.zmat and /dev/null differ
diff --git a/tests/data/parsers/wien2k/ok/ok.scf b/tests/data/parsers/wien2k/ok/ok.scf
deleted file mode 100644
index ed2440e7db7ea2fcc56c9b50593e1e101d8a3c25..0000000000000000000000000000000000000000
--- a/tests/data/parsers/wien2k/ok/ok.scf
+++ /dev/null
@@ -1,53089 +0,0 @@
-
-:LABEL1: Calculations in /mnt/lnec/users/sol/pardini/TEM/nuove_convergenze_aprile_2014/wien/Vacancy/ok
-:LABEL2: on node096 at Sat Apr 12 14:34:40 CEST 2014
-:LABEL3: using WIEN2k_12.1 (Release 22/7/2012) in /mnt/lnec/users/sol/pardini/Wien2k
-
-
- ---------
-:ITE001: 1. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.13121E+01
-:EFG001: EFG = 1.37001 *10**21 V / m**2
- V20 TOT/SRF= -0.22147 -0.30530
- V22 TOT/SRF= -1.24214 -1.70995
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11428 0.00000 0.00000 -1.11428 0.00000 0.00000
- 0.00000 1.37001 0.00000 0.00000 1.37001 0.00000
- 0.00000 0.00000 -0.25573 0.00000 0.00000 -0.25573
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.62668
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.14236E+01
-:EFG002: EFG = -1.56316 *10**21 V / m**2
- V20 TOT/SRF= -1.35373 -1.86553
- V22 TOT/SRF= -0.10083 -0.13669
- V22M TOT/SRF= -0.00771 -0.01003
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.68075 -0.00771 0.00000 0.68046 0.00000 0.00000
- -0.00771 0.88241 0.00000 0.00000 0.88270 0.00000
- 0.00000 0.00000 -1.56316 0.00000 0.00000 -1.56316
-
- MAIN DIRECTIONS OF THE EFG 1.0000 -0.0382 0.0000
- 0.0382 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 2.2
-
-:ETA002: ASYMM. ETA = 0.12938
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.14214E+01
-:EFG003: EFG = -1.54892 *10**21 V / m**2
- V20 TOT/SRF= -1.34141 -1.84915
- V22 TOT/SRF= -0.05602 -0.07561
- V22M TOT/SRF= 0.01970 0.02663
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.71845 0.01970 0.00000 0.71508 0.00000 0.00000
- 0.01970 0.83048 0.00000 0.00000 0.83384 0.00000
- 0.00000 0.00000 -1.54892 0.00000 0.00000 -1.54892
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.1707 0.0000
- -0.1707 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 9.7
-
-:ETA003: ASYMM. ETA = 0.07667
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.14266E+01
-:EFG004: EFG = -1.57269 *10**21 V / m**2
- V20 TOT/SRF= -1.36199 -1.87683
- V22 TOT/SRF= -0.01102 -0.01503
- V22M TOT/SRF= 0.01582 0.02146
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.77533 0.01582 0.00000 0.76707 0.00000 0.00000
- 0.01582 0.79736 0.00000 0.00000 0.80562 0.00000
- 0.00000 0.00000 -1.57269 0.00000 0.00000 -1.57269
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5222 0.0000
- -0.5222 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 27.6
-
-:ETA004: ASYMM. ETA = 0.02451
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.14263E+01
-:EFG005: EFG = -1.57088 *10**21 V / m**2
- V20 TOT/SRF= 0.68866 0.94883
- V22 TOT/SRF= -1.17329 -1.61696
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.57088 0.00000 0.00000 -1.57088 0.00000 0.00000
- 0.00000 0.77569 0.00000 0.00000 0.77569 0.00000
- 0.00000 0.00000 0.79519 0.00000 0.00000 0.79519
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.01242
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.14316E+01
-:EFG006: EFG = -1.59671 *10**21 V / m**2
- V20 TOT/SRF= 0.71992 0.99165
- V22 TOT/SRF= -1.18107 -1.62701
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.59671 0.00000 0.00000 -1.59671 0.00000 0.00000
- 0.00000 0.76542 0.00000 0.00000 0.76542 0.00000
- 0.00000 0.00000 0.83129 0.00000 0.00000 0.83129
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.04125
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.14305E+01
-:EFG007: EFG = -1.59047 *10**21 V / m**2
- V20 TOT/SRF= 0.67332 0.92802
- V22 TOT/SRF= -1.20173 -1.65533
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.59047 0.00000 0.00000 -1.59047 0.00000 0.00000
- 0.00000 0.81298 0.00000 0.00000 0.81298 0.00000
- 0.00000 0.00000 0.77748 0.00000 0.00000 0.77748
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.02232
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.14282E+01
-:EFG008: EFG = -1.57983 *10**21 V / m**2
- V20 TOT/SRF= 0.70577 0.97189
- V22 TOT/SRF= -1.17235 -1.61569
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.57983 0.00000 0.00000 -1.57983 0.00000 0.00000
- 0.00000 0.76488 0.00000 0.00000 0.76488 0.00000
- 0.00000 0.00000 0.81495 0.00000 0.00000 0.81495
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03170
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.14273E+01
-:EFG009: EFG = -1.57538 *10**21 V / m**2
- V20 TOT/SRF= 0.67856 0.93515
- V22 TOT/SRF= -1.18361 -1.63091
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.57538 0.00000 0.00000 -1.57538 0.00000 0.00000
- 0.00000 0.79184 0.00000 0.00000 0.79184 0.00000
- 0.00000 0.00000 0.78354 0.00000 0.00000 0.78354
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.00527
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.14278E+01
-:EFG010: EFG = -1.57812 *10**21 V / m**2
- V20 TOT/SRF= 0.68443 0.94306
- V22 TOT/SRF= -1.18297 -1.63002
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.57812 0.00000 0.00000 -1.57812 0.00000 0.00000
- 0.00000 0.78781 0.00000 0.00000 0.78781 0.00000
- 0.00000 0.00000 0.79031 0.00000 0.00000 0.79031
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00159
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.14281E+01
-:EFG011: EFG = -1.57941 *10**21 V / m**2
- V20 TOT/SRF= 0.68326 0.94151
- V22 TOT/SRF= -1.18493 -1.63266
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.57941 0.00000 0.00000 -1.57941 0.00000 0.00000
- 0.00000 0.79046 0.00000 0.00000 0.79046 0.00000
- 0.00000 0.00000 0.78896 0.00000 0.00000 0.78896
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.00095
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.14279E+01
-:EFG012: EFG = -1.57847 *10**21 V / m**2
- V20 TOT/SRF= -1.36700 -1.88359
- V22 TOT/SRF= 0.00704 0.00945
- V22M TOT/SRF= 0.00922 0.01250
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.79628 0.00922 0.00000 0.80084 0.00000 0.00000
- 0.00922 0.78219 0.00000 0.00000 0.77763 0.00000
- 0.00000 0.00000 -1.57847 0.00000 0.00000 -1.57847
-
- MAIN DIRECTIONS OF THE EFG 1.0000 -0.4945 0.0000
- 0.4945 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 26.3
-
-:ETA012: ASYMM. ETA = 0.01471
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.14275E+01
-:EFG013: EFG = -1.57652 *10**21 V / m**2
- V20 TOT/SRF= -1.36531 -1.88132
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.78826 0.00000 0.00000 0.78826 0.00000 0.00000
- 0.00000 0.78826 0.00000 0.00000 0.78826 0.00000
- 0.00000 0.00000 -1.57652 0.00000 0.00000 -1.57652
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 771.717212290 0.000000000 0.000000000 771.717212290
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 39.173747742 37.949153980 -9.718241835 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 47.225118674 -44.854382181 -14.774851367 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 9.416820007 1.282458032 9.329083580 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 4.330337951 0.000000000 0.000000000 -4.330337951
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 2.212162287 0.000000000 0.000000000 2.212162287
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 13.187415781 0.000000000 0.000000000 13.187415781
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 19.111148700 0.000000000 0.000000000 19.111148700
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 3.103682547 0.000000000 0.000000000 -3.103682547
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 0.330417434 0.000000000 0.000000000 0.330417434
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 2.792251758 0.000000000 0.000000000 2.792251758
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 9.539855198 7.973027260 -5.238289178 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3824526E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3824526E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5391068E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5391068E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6539665E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6539665E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7420544E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7420544E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5233482E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5233482E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4999104E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4999104E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7283594E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7283594E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5157774E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5157774E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7213486E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7213486E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.5740337E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.5740337E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7190922E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7190922E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.5892464E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.5892464E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.5504768E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.5504768E-03
-:DEN : DENSITY INTEGRAL = -1539.52791166 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.08249 0.15190
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -4.29169 -3.08249 -1.20920 v5,v5c,v5x 0.12611 0.15190 -0.02579
-:VZERY:v0,v0c,v0x -0.18100 0.00000 -0.18100 v5,v5c,v5x -0.18100 0.00000 -0.18100
-:VZERX:v0,v0c,v0x -0.28814 -0.09183 -0.19631 v5,v5c,v5x -0.12478 0.04867 -0.17344
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -0.7700 E(BOTTOM)= -2.887 E(TOP)= -200.000 1 -1 264
- APW+lo
-:E0_0001: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0001: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -0.7700 E(BOTTOM)= -2.993 E(TOP)= -200.000 1 -1 277
- APW+lo
-:E0_0002: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0002: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -0.7700 E(BOTTOM)= -2.991 E(TOP)= -200.000 1 -1 274
- APW+lo
-:E0_0003: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0003: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -0.7700 E(BOTTOM)= -2.996 E(TOP)= -200.000 1 -1 275
- APW+lo
-:E0_0004: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0004: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -0.7700 E(BOTTOM)= -2.996 E(TOP)= -200.000 1 -1 276
- APW+lo
-:E0_0005: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0005: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -0.7700 E(BOTTOM)= -3.001 E(TOP)= -200.000 1 -1 274
- APW+lo
-:E0_0006: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0006: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -0.7700 E(BOTTOM)= -3.000 E(TOP)= -200.000 1 -1 275
- APW+lo
-:E0_0007: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0007: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -0.7700 E(BOTTOM)= -2.998 E(TOP)= -200.000 1 -1 276
- APW+lo
-:E0_0008: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0008: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -0.7700 E(BOTTOM)= -2.997 E(TOP)= -200.000 1 -1 278
- APW+lo
-:E0_0009: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0009: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -0.7700 E(BOTTOM)= -2.997 E(TOP)= -200.000 1 -1 275
- APW+lo
-:E0_0010: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0010: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -0.7700 E(BOTTOM)= -2.998 E(TOP)= -200.000 1 -1 277
- APW+lo
-:E0_0011: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0011: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -0.7700 E(BOTTOM)= -2.997 E(TOP)= -200.000 1 -1 276
- APW+lo
-:E0_0012: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0012: E( 1)= 0.3000
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS 0.3000
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -0.7700 E(BOTTOM)= -2.997 E(TOP)= -200.000 1 -1 278
- APW+lo
-:E0_0013: E( 0)= 0.3000
- LOCAL ORBITAL
-:E1_0013: E( 1)= 0.3000
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9174LOs: 245 RKM= 4.09 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.8879567 -1.8259598 -1.8246154 -1.8246154 -1.8195084
-:EIG00006: -1.8195084 -1.7799887 -1.6901454 -1.6901454 -1.6858531
-:EIG00011: -1.6807514 -1.6807514 -1.6602331 -1.6265091 -1.6210831
-:EIG00016: -1.6210831 -1.6119142 -1.6119142 -1.5488990 -1.4684821
-:EIG00021: -1.4684821 -1.4651534 -1.4588274 -1.4588274 -1.4212720
-:EIG00026: -1.3891960 -1.3891960 -1.3891813 -1.3690016 -1.3690016
-:EIG00031: -1.3265150 -1.2963940 -1.2933316 -1.2933316 -1.2666260
-:EIG00036: -1.2666260 -1.1824647 -1.1232576 -1.1229921 -1.1229921
-:EIG00041: -1.1176091 -1.1176091 -1.1119255 -1.1035082 -1.1035082
-:EIG00046: -1.1021309 -1.0665776 -1.0665776 -1.0126480 -1.0019983
-
-:EIG00051: -0.9964011 -0.9964011 -0.9743132 -0.9743132 -0.9493579
-:EIG00056: -0.9224765 -0.9224620 -0.9219594 -0.9219594 -0.9200899
-:EIG00061: -0.9166397 -0.9166397 -0.9115573 -0.9115573 -0.9093556
-:EIG00066: -0.8457729 -0.8447119 -0.8447119 -0.8409493 -0.8409493
-:EIG00071: -0.8349704 -0.8349704 -0.8017443 -0.7964758 -0.7925811
-:EIG00076: -0.7925811 -0.7898045 -0.6925716 -0.6925716 -0.6907586
-:EIG00081: -0.6907586 -0.6865090 -0.6827327 -0.6827327 -0.6624384
-:EIG00086: -0.6330453 -0.6272700 -0.6244305 -0.6244305 -0.6158894
-:EIG00091: -0.6158894 -0.5530353 -0.4754722 -0.4754722 -0.4733801
-:EIG00096: -0.4660578 -0.4660578 -0.3762937 -0.3161635 -0.3161635
-
-:EIG00101: -0.2695073 -0.2695073 -0.2692396 -0.2526648 -0.2526648
-:EIG00106: -0.1993858 -0.1296188 -0.1296188 -0.1272491 -0.1102339
-:EIG00111: -0.1102339 -0.0615563 -0.0061653 -0.0031358 -0.0031358
-:EIG00116: 0.0160017 0.0160017 0.0303473 0.1116747 0.1193390
-:EIG00121: 0.1196899 0.1196899 0.1216133 0.1216133 0.1275340
-:EIG00126: 0.1277491 0.1277491 0.1348953 0.1403160 0.1403160
-:EIG00131: 0.1416905 0.1555609 0.1573095 0.1826005 0.1826005
-:EIG00136: 0.1904128 0.1904128 0.1907698 0.2050695 0.2062466
-:EIG00141: 0.2062466 0.2064692 0.2065779 0.2065779 0.2158661
-:EIG00146: 0.2269379 0.2353444 0.2380320 0.2380320 0.2386259
-
-:EIG00151: 0.2386259 0.2386947 0.2405714 0.2423506 0.2423506
-:EIG00156: 0.2664787 0.2664787 0.2668004 0.2777560 0.2777560
-:EIG00161: 0.3008016 0.3020297 0.3020297 0.3023361 0.3023361
-:EIG00166: 0.3042601 0.3052476 0.3052870 0.3052870 0.3088047
-:EIG00171: 0.3088047 0.3161924 0.3310849 0.3311813 0.3311813
-:EIG00176: 0.3315668 0.3315668 0.3373202 0.3578832 0.3821736
-:EIG00181: 0.3829583 0.3829583 0.3868397 0.3868397 0.3904825
-:EIG00186: 0.3906961 0.3909673 0.3909673 0.3910579 0.3918424
-:EIG00191: 0.3919338 0.3919338 0.3973495 0.3979233 0.3989802
-:EIG00196: 0.3989802 0.4002289 0.4002289 0.4127501 0.4153170
-
-:EIG00201: 0.4153170 0.4199076 0.4208689 0.4208689 0.4330874
-:EIG00206: 0.4330874 0.4331124 0.4337798 0.4337798 0.4347696
-:EIG00211: 0.4384839 0.4501874 0.4522006 0.4522006 0.4522668
-:EIG00216: 0.4526254 0.4526254 0.4595554 0.4621212 0.4624418
-:EIG00221: 0.4624418 0.4676412 0.4676412 0.4794243 0.4817449
-:EIG00226: 0.4821396 0.4821396 0.4872718 0.4882460 0.4882460
-:EIG00231: 0.4883148 0.4883496 0.4883496 0.4884188 0.4886901
-:EIG00236: 0.4886901 0.4906507 0.4906507 0.4923333 0.4925932
-:EIG00241: 0.4927085 0.4927085 0.4934793 0.4934793 0.4986290
-:EIG00246: 0.5234642 0.5234642 0.5235998 0.5244907 0.5244907
-
-:EIG00251: 0.5261532 0.5298724 0.5300146 0.5300146 0.5302331
-:EIG00256: 0.5302331 0.5309128 0.5333665 0.5408035 0.5440257
-:EIG00261: 0.5440257 0.5514960 0.5619310 0.5619310 0.5694655
-:EIG00266: 0.5832452 0.5849232 0.5849232 0.5860283 0.5860283
-:EIG00271: 0.5863143 0.5871318 0.5871318 0.6184467 0.6187526
-:EIG00276: 0.6187526 0.6190621 0.6190621 0.6195716 0.6219216
-:EIG00281: 0.6248464 0.6248464 0.6255383 0.6261675 0.6261675
-:EIG00286: 0.6264777 0.6284375 0.6284375 0.6287661 0.6287661
-:EIG00291: 0.6292090 0.6322264 0.6363460 0.6363460 0.6386997
-:EIG00296: 0.6519559 0.6519559 0.6531383 0.6575026 0.6611231
-
-:EIG00301: 0.6611231 0.6616114 0.6618587 0.6618587 0.6627571
-:EIG00306: 0.6627571 0.6638060 0.6827957 0.6827957 0.6829138
-:EIG00311: 0.6830383 0.6830383 0.6902728 0.7059939 0.7059939
-:EIG00316: 0.7102982 0.7209473 0.7212345 0.7212345 0.7220161
-:EIG00321: 0.7220161 0.7235729 0.7235729 0.7242832 0.7262431
-:EIG00326: 0.7262431 0.7295212 0.7683090 0.7687819 0.7748208
-:EIG00331: 0.7748208 0.7771824 0.7771824 0.7774204 0.7809605
-:EIG00336: 0.7820736 0.7820736 0.7826444 0.7827003 0.7827003
-:EIG00341: 0.7837733 0.7837733 0.7845710 0.7862901 0.7878986
-:EIG00346: 0.7878986 0.7900442 0.7908596 0.7908596 0.8079257
-
-:EIG00351: 0.8079257 0.8137553 0.8158614 0.8158614 0.8166891
-:EIG00356: 0.8194302 0.8194302 0.8198672 0.8198684 0.8200379
-:EIG00361: 0.8200379 0.8254454 0.8254454 0.8273542 0.8274978
-:EIG00366: 0.8277096 0.8277096 0.8298120 0.8298120 0.8310179
-:EIG00371: 0.8441252 0.8451281 0.8616916 0.8616916 0.8657124
-:EIG00376: 0.8675340 0.8675340 0.8681943 0.8752850 0.8752850
-:EIG00381: 0.8757566 0.8757566 0.8814361 0.8814361 0.8815266
-:EIG00386: 0.8815602 0.8820927 0.8820927 0.8931943 0.8949620
-:EIG00391: 0.8954454 0.8954454 0.8997847 0.8997847 0.9080326
-:EIG00396: 0.9080326 0.9082613 0.9108790 0.9108790 0.9116536
-
-:EIG00401: 0.9150226 0.9150711 0.9156521 0.9158644 0.9158644
-:EIG00406: 0.9168192 0.9168192 0.9190366 0.9211136 0.9217985
-:EIG00411: 0.9229553 0.9229553 0.9247545 0.9260811 0.9260811
-:EIG00416: 0.9267006 0.9267006 0.9269072 0.9343439 0.9343439
-:EIG00421: 0.9451738 0.9490753 0.9490753 0.9498137 0.9499103
-:EIG00426: 0.9499103 0.9565923 0.9573667 0.9573667 0.9624657
-:EIG00431: 0.9624657 0.9629421 0.9633176 0.9633176 0.9739419
-:EIG00436: 0.9797342 0.9901809 0.9901809 0.9978112 0.9978112
-:EIG00441: 0.9979320 0.9999724 0.9999724 1.0002022 1.0090694
-:EIG00446: 1.0090694 1.0092733 1.0096120 1.0096120 1.0102915
-
-:EIG00451: 1.0104252 1.0104252 1.0104775 1.0111763 1.0111763
-:EIG00456: 1.0188200 1.0229608 1.0250763 1.0252327 1.0252327
-:EIG00461: 1.0279732 1.0279732 1.0288981 1.0304424 1.0304424
-:EIG00466: 1.0305616 1.0313513 1.0313513 1.0338250 1.0424144
-:EIG00471: 1.0431495 1.0431495 1.0442234 1.0470596 1.0470596
-:EIG00476: 1.0476132 1.0487964 1.0487964 1.0496660 1.0496660
-:EIG00481: 1.0533648 1.0567625 1.0567625 1.0653033 1.0698580
-:EIG00486: 1.0702615 1.0702615 1.0719326 1.0719326 1.0897000
-:EIG00491: 1.0897000 1.0934903 1.0934903 1.0961099 1.0974825
-:EIG00496: 1.1039093 1.1181004 1.1254589 1.1254589 1.1258656
-
-:EIG00501: 1.1292529 1.1292529 1.1354177 1.1354177 1.1395070
-:EIG00506: 1.1501643 1.1501643 1.1505896 1.1533677 1.1538796
-:EIG00511: 1.1538796 1.1543059 1.1543059 1.1643398 1.1649061
-:EIG00516: 1.1649769 1.1649769 1.1705844 1.1753588 1.1753588
-:EIG00521: 1.1775767 1.1854740 1.1854740 1.1883761 1.1891066
-:EIG00526: 1.1891066 1.1932369 1.2130036 1.2130036 1.2149421
-:EIG00531: 1.2156917 1.2156917 1.2184648 1.2184744 1.2184744
-:EIG00536: 1.2201676 1.2231323 1.2241008 1.2242225 1.2242225
-:EIG00541: 1.2246987 1.2246987 1.2249151 1.2249151 1.2307659
-:EIG00546: 1.2334200 1.2334921 1.2334921 1.2397353 1.2397353
-
-:EIG00551: 1.2399942 1.2404410 1.2404410 1.2411529 1.2426562
-:EIG00556: 1.2426898 1.2426898 1.2446878 1.2446878 1.2645264
-:EIG00561: 1.2671153 1.2692642 1.2692642 1.2735411 1.2738182
-:EIG00566: 1.2738182 1.2810289 1.2829699 1.2829699 1.2835610
-:EIG00571: 1.2849703 1.2911052 1.2911052 1.2995090 1.3001088
-:EIG00576: 1.3001088 1.3004768 1.3007792 1.3007792 1.3026980
-:EIG00581: 1.3037815 1.3058415 1.3058415 1.3074232 1.3074232
-:EIG00586: 1.3076127 1.3100107 1.3103824 1.3103824 1.3105798
-:EIG00591: 1.3107890 1.3107890 1.3119296 1.3134310 1.3151954
-:EIG00596: 1.3151954 1.3159911 1.3159911 1.3172695 1.3173517
-
-:EIG00601: 1.3173700 1.3173700 1.3199012 1.3200398 1.3200398
-:EIG00606: 1.3210170 1.3210170 1.3217399 1.3228676 1.3228676
-:EIG00611: 1.3245274 1.3318950 1.3318950 1.3368460 1.3368460
-:EIG00616: 1.3377582 1.3377582 1.3377709 1.3409850 1.3409850
-:EIG00621: 1.3503275 1.3506962 1.3506962 1.3543866 1.3543866
-:EIG00626: 1.3544532 1.3583698 1.3657289 1.3725038 1.3725038
-:EIG00631: 1.3725638 1.3730160 1.3730160 1.3766365 1.3796428
-:EIG00636: 1.3796428 1.3806357 1.3806357 1.3816767 1.3818131
-:EIG00641: 1.3838841 1.3843112 1.3843112 1.3871461 1.3871461
-:EIG00646: 1.3929275 1.3932022 1.3932022 1.3985710 1.4006480
-
-:EIG00651: 1.4010534 1.4010534 1.4026520 1.4026520 1.4054281
-:EIG00656: 1.4057903 1.4057903 1.4059973 1.4062655 1.4062655
-:EIG00661: 1.4082446 1.4093343 1.4093343 1.4094069 1.4094422
-:EIG00666: 1.4094422 1.4106609 1.4108321 1.4108321 1.4122783
-:EIG00671: 1.4163988 1.4163988 1.4267337 1.4318137 1.4371377
-:EIG00676: 1.4371377 1.4451857 1.4451857 1.4484226 1.4527170
-:EIG00681: 1.4527170 1.4530058 1.4533741 1.4533741 1.4570939
-:EIG00686: 1.4608289 1.4609245 1.4609245 1.4615437 1.4615437
-:EIG00691: 1.4670597 1.4670597 1.4703235 1.4728743 1.4744371
-:EIG00696: 1.4744371 1.4762911 1.4775821 1.4775821 1.4786281
-
-:EIG00701: 1.4790687 1.4790687 1.4842331 1.4842331 1.4854403
-:EIG00706: 1.4874480 1.4886609 1.4894382 1.4923573 1.4923573
-:EIG00711: 1.4940671 1.4940671 1.4964330 1.4964330 1.4966773
-:EIG00716: 1.4979737 1.4979872 1.4979872 1.4998512 1.5037676
-:EIG00721: 1.5037676 1.5042057 1.5053534 1.5053534 1.5056556
-:EIG00726: 1.5112884 1.5112884 1.5116364 1.5118408 1.5118408
-:EIG00731: 1.5131342 1.5131342 1.5145369 1.5148817 1.5154873
-:EIG00736: 1.5154873 1.5188100 1.5188100 1.5194245 1.5213197
-:EIG00741: 1.5213197 1.5259860 1.5282363 1.5330558 1.5330558
-:EIG00746: 1.5396329 1.5628115 1.5638423 1.5638900 1.5638900
-
-:EIG00751: 1.5651696 1.5651696 1.5661880 1.5720441 1.5720441
-:EIG00756: 1.5788308 1.5788308 1.5802728 1.5833300 1.5833300
-:EIG00761: 1.5841866 1.5862404 1.5862404 1.5913209 1.5921584
-:EIG00766: 1.5921584 1.5921919 1.5959914 1.5969400 1.5969400
-:EIG00771: 1.6006936 1.6042451 1.6042451 1.6068803 1.6068803
-:EIG00776: 1.6073670 1.6073803 1.6082645 1.6082645 1.6090555
-:EIG00781: 1.6090555 1.6126149 1.6176213 1.6176213 1.6246307
-:EIG00786: 1.6252410 1.6252410 1.6269379 1.6275214 1.6275214
-:EIG00791: 1.6284226 1.6293665 1.6293665 1.6347312 1.6391505
-:EIG00796: 1.6391505 1.6392488 1.6455024 1.6455024 1.6461922
-
-:EIG00801: 1.6476739 1.6476739 1.6480910 1.6480910 1.6485346
-:EIG00806: 1.6540462 1.6634698 1.6634698 1.6639284 1.6644995
-:EIG00811: 1.6645063 1.6648509 1.6648509 1.6659847 1.6659847
-:EIG00816: 1.6673555 1.6673555 1.6707294 1.6855015 1.6902345
-:EIG00821: 1.7004031 1.7004031 1.7026108 1.7026108 1.7026804
-:EIG00826: 1.7026804 1.7029068 1.7059771 1.7150795 1.7150795
-:EIG00831: 1.7153059 1.7157391 1.7157391 1.7169149 1.7182267
-:EIG00836: 1.7188365 1.7188365 1.7200152 1.7200152 1.7212905
-:EIG00841: 1.7231615 1.7278184 1.7279514 1.7279514 1.7280121
-:EIG00846: 1.7280121 1.7295887 1.7295887 1.7405194 1.7522587
-
-:EIG00851: 1.7566845 1.7566845 1.7574605 1.7591256 1.7591256
-:EIG00856: 1.7599595 1.7602639 1.7602639 1.7621209 1.7621209
-:EIG00861: 1.7623667 1.7642543 1.7644617 1.7644617 1.7651174
-:EIG00866: 1.7651174 1.7770252 1.7791505 1.7791505 1.7929921
-:EIG00871: 1.7934141 1.7934141 1.7942087 1.7942087 1.7956393
-:EIG00876: 1.7956393 1.7957827 1.7958185 1.7966545 1.7979643
-:EIG00881: 1.7982596 1.7982596 1.7987346 1.7987346 1.7996895
-:EIG00886: 1.7996895 1.8006429 1.8006429 1.8008586 1.8021415
-:EIG00891: 1.8042736 1.8060129 1.8136885 1.8136885 1.8266011
-:EIG00896: 1.8266011 1.8299464 1.8305296 1.8305296 1.8314087
-
-:EIG00901: 1.8321906 1.8321906 1.8323931 1.8323931 1.8363841
-:EIG00906: 1.8413748 1.8413748 1.8414874 1.8429450 1.8429450
-:EIG00911: 1.8507169 1.8526627 1.8534612 1.8534612 1.8551431
-:EIG00916: 1.8609534 1.8609534 1.8880554 1.8880554 1.8895169
-:EIG00921: 1.8912998 1.8912998 1.8917848 1.8974511 1.9025175
-:EIG00926: 1.9025175 1.9042727 1.9043126 1.9043126 1.9047042
-:EIG00931: 1.9052271 1.9052271 1.9057526 1.9075631 1.9082540
-:EIG00936: 1.9082540 1.9094004 1.9109502 1.9109502 1.9129144
-:EIG00941: 1.9129144 1.9150122 1.9173706 1.9261854 1.9261854
-:EIG00946: 1.9272431 1.9272431 1.9283615 1.9332213 1.9386392
-
-:EIG00951: 1.9386392 1.9390846 1.9407775 1.9407775 1.9463442
-:EIG00956: 1.9463442 1.9476188 1.9484055 1.9484055 1.9531325
-:EIG00961: 1.9558070 1.9586108 1.9586108 1.9591348 1.9597632
-:EIG00966: 1.9597632 1.9626437 1.9626437 1.9644748 1.9649524
-:EIG00971: 1.9688781 1.9692162 1.9692162 1.9697798 1.9697798
-:EIG00976: 1.9718562 1.9718562 1.9727606 1.9770731 1.9808689
-:EIG00981: 1.9808689 1.9811094 1.9812256 1.9812256 1.9817559
-:EIG00986: 1.9817559 1.9868459 1.9874185 1.9874665 1.9874665
-:EIG00991: 1.9876436 1.9876436 1.9882297 1.9894113 1.9894113
-:EIG00996: 1.9896184 1.9896184 1.9897108 1.9898629 1.9901275
-
-:EIG01001: 1.9901275 1.9935826 1.9938458 1.9938458 1.9939989
-:EIG01006: 1.9940095 1.9940095 2.0000616 2.0028365 2.0096787
-:EIG01011: 2.0101521 2.0101521 2.0110606 2.0115482 2.0115482
-:EIG01016: 2.0122209 2.0124532 2.0147530 2.0147530 2.0164135
-:EIG01021: 2.0164135 2.0184311 2.0190315 2.0190315 2.0262334
-:EIG01026: 2.0262334 2.0362658 2.0383906 2.0383906 2.0385343
-:EIG01031: 2.0390093 2.0390093 2.0445495 2.0445495 2.0643981
-:EIG01036: 2.0643981 2.0663293 2.0674841 2.0678699 2.0678699
-:EIG01041: 2.0718966 2.0718966 2.0731936 2.0734170 2.0734170
-:EIG01046: 2.0752789 2.0756896 2.0756896 2.0765852 2.0776620
-
-:EIG01051: 2.0776620 2.0781611 2.0781922 2.0781922 2.0783775
-:EIG01056: 2.0789323 2.0806888 2.0816408 2.0816408 2.0826913
-:EIG01061: 2.0826913 2.0844827 2.0857849 2.0857849 2.0952177
-:EIG01066: 2.0962604 2.0962604 2.0980512 2.0983681 2.0983681
-:EIG01071: 2.1011790 2.1046890 2.1046890 2.1066689 2.1066689
-:EIG01076: 2.1082569 2.1177102 2.1177102 2.1184264 2.1184264
-:EIG01081: 2.1186505 2.1187165 2.1191147 2.1192176 2.1192176
-:EIG01086: 2.1202977 2.1215136 2.1215136 2.1330707 2.1376115
-:EIG01091: 2.1380774 2.1418328 2.1418328 2.1546076 2.1546076
-:EIG01096: 2.1589741 2.1657729 2.1657729 2.1672924 2.1680315
-
-:EIG01101: 2.1680315 2.1689383 2.1689383 2.1693687 2.1699922
-:EIG01106: 2.1699922 2.1712707 2.1728999 2.1728999 2.1744455
-:EIG01111: 2.1763723 2.1763723 2.1803919 2.1807755 2.1810054
-:EIG01116: 2.1810514 2.1810514 2.1823050 2.1823050 2.1842116
-:EIG01121: 2.1842116 2.1844619 2.1847442 2.1848584 2.1848584
-:EIG01126: 2.1852526 2.1853478 2.1853518 2.1853518 2.1861632
-:EIG01131: 2.1861632 2.1865023 2.1865874 2.1865874 2.1876654
-:EIG01136: 2.1907827 2.1909425 2.1909484 2.1909484 2.1927236
-:EIG01141: 2.1927236 2.1931338 2.1931566 2.1931566 2.1944513
-:EIG01146: 2.1944513 2.1947182 2.1950916 2.1957949 2.1961582
-
-:EIG01151: 2.1961582 2.2000893 2.2000893 2.2005920 2.2028686
-:EIG01156: 2.2054675 2.2054675 2.2061818 2.2061818 2.2098509
-:EIG01161: 2.2124268 2.2124268 2.2125743 2.2126328 2.2128063
-:EIG01166: 2.2135769 2.2135769 2.2144261 2.2144261 2.2153330
-:EIG01171: 2.2154124 2.2154124 2.2164762 2.2193179 2.2193179
-:EIG01176: 2.2199077 2.2199077 2.2204584 2.2221017 2.2223782
-:EIG01181: 2.2223782 2.2230039 2.2230039 2.2276658 2.2276658
-:EIG01186: 2.2367756 2.2429433 2.2429433 2.2429790 2.2438794
-:EIG01191: 2.2488066 2.2488066 2.2567825 2.2567825 2.2577385
-:EIG01196: 2.2598619 2.2598619 2.2621256 2.2648761 2.2648761
-
-:EIG01201: 2.2662128 2.2666192 2.2676655 2.2676655 2.2704288
-:EIG01206: 2.2705218 2.2707444 2.2707444 2.2750529 2.2750529
-:EIG01211: 2.2912436 2.2912436 2.2922570 2.2922570 2.2927588
-:EIG01216: 2.2939569 2.2954358 2.3031541 2.3031541 2.3043534
-:EIG01221: 2.3070872 2.3070872 2.3205888 2.3251304 2.3251304
-:EIG01226: 2.3373948 2.3386739 2.3386739 2.3412835 2.3412835
-:EIG01231: 2.3449097 2.3478909 2.3478909 2.3481092 2.3508756
-:EIG01236: 2.3512684 2.3512684 2.3536225 2.3539474 2.3539474
-:EIG01241: 2.3557613 2.3557613 2.3637587 2.3718731 2.3760701
-:EIG01246: 2.3766439 2.3766439 2.3777410 2.3777410 2.3784218
-
-:EIG01251: 2.3784218 2.3812669 2.3853059 2.3854129 2.3854403
-:EIG01256: 2.3854403 2.3872754 2.3872754 2.3912258 2.3942822
-:EIG01261: 2.3942822 2.3958317 2.3958317 2.3960368 2.3971884
-:EIG01266: 2.3971884 2.4018323 2.4018427 2.4019285 2.4019285
-:EIG01271: 2.4024250 2.4024250 2.4071821 2.4071821 2.4175564
-:EIG01276: 2.4177614 2.4177614 2.4178084 2.4185878 2.4185878
-:EIG01281: 2.4194728 2.4196792 2.4196792 2.4198200 2.4204844
-:EIG01286: 2.4204844 2.4210115 2.4210695 2.4210695 2.4253769
-:EIG01291: 2.4255466 2.4255466 2.4261902 2.4274828 2.4274828
-:EIG01296: 2.4303917 2.4303917 2.4337699 2.4369130 2.4375300
-
-:EIG01301: 2.4375300 2.4397026 2.4431173 2.4431173 2.4502799
-:EIG01306: 2.4502799 2.4516314 2.4522880 2.4522880 2.4548719
-:EIG01311: 2.4566863 2.4594342 2.4594342 2.4602550 2.4602550
-:EIG01316: 2.4610113 2.4623836 2.4623836 2.4684061 2.4684275
-:EIG01321: 2.4684275 2.4696452 2.4701452 2.4721573 2.4733842
-:EIG01326: 2.4733842 2.4772639 2.4772639 2.4774112 2.4778451
-:EIG01331: 2.4779793 2.4779793 2.4780648 2.4780648 2.4780975
-:EIG01336: 2.4792548 2.4796132 2.4796132 2.4816901 2.4816901
-:EIG01341: 2.4831684 2.4831684 2.4861286 2.4945639
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
- Insulator, EF-inconsistency corrected
-:GAP : 0.0377 Ry = 0.513 eV (provided you have a proper k-mesh)
- Bandranges (emin - emax) and occupancy:
-:BAN00088: 88 -0.631612 -0.570398 2.00000000
-:BAN00089: 89 -0.624431 -0.566387 2.00000000
-:BAN00090: 90 -0.615889 -0.564747 2.00000000
-:BAN00091: 91 -0.615889 -0.558687 2.00000000
-:BAN00092: 92 -0.553931 -0.540408 2.00000000
-:BAN00093: 93 -0.551209 -0.475472 2.00000000
-:BAN00094: 94 -0.543201 -0.475472 2.00000000
-:BAN00095: 95 -0.538482 -0.473380 2.00000000
-:BAN00096: 96 -0.505949 -0.466058 2.00000000
-:BAN00097: 97 -0.466058 -0.424775 2.00000000
-:BAN00098: 98 -0.378229 -0.362068 2.00000000
-:BAN00099: 99 -0.324319 -0.316163 0.00000000
-:BAN00100: 100 -0.322466 -0.316163 0.00000000
-:BAN00101: 101 -0.318804 -0.269507 0.00000000
-:BAN00102: 102 -0.270408 -0.238471 0.00000000
-:BAN00103: 103 -0.269240 -0.223651 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.3620681327
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.728344
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6267 1.0745 0.0235 0.0033 0.3521 0.4769 0.2453 0.0021 0.0054 0.0029 0.0013 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6267 -1.3733 1.0745 -0.8384 0.0235 -1.0385 0.0033 -1.0323
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.33768 -5.66626 5.32858 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 2.055552
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6583 1.3602 0.0320 0.0043 0.4805 0.4973 0.3826 0.0041 0.0105 0.0117 0.0023 0.0035
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6583 -1.5039 1.3602 -0.9406 0.0320 -0.9764 0.0043 -1.0500
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.30686 -0.16332 -2.16507 3.47194 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 2.036117
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6557 1.3436 0.0320 0.0043 0.4776 0.4936 0.3722 0.0041 0.0115 0.0117 0.0029 0.0029
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6557 -1.5041 1.3436 -0.9423 0.0320 -1.0017 0.0043 -1.0747
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44930 -0.08423 -2.24698 3.69631 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 2.053244
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6581 1.3576 0.0328 0.0043 0.4926 0.4938 0.3710 0.0041 0.0117 0.0117 0.0029 0.0029
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6581 -1.5089 1.3576 -0.9463 0.0328 -1.0000 0.0043 -1.0742
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -1.96786 -0.07522 -2.02605 3.99390 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 2.058580
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6581 1.3632 0.0323 0.0043 0.3772 0.4923 0.4938 0.0097 0.0056 0.0029 0.0029 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6581 -1.5086 1.3632 -0.9429 0.0323 -1.0041 0.0043 -1.0775
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 3.77266 -1.84371 -1.92894 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 2.094452
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6629 1.3931 0.0331 0.0043 0.4039 0.4895 0.4998 0.0097 0.0056 0.0031 0.0029 0.0118
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6629 -1.5085 1.3931 -0.9351 0.0331 -1.0019 0.0043 -1.0764
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 2.91147 -1.18924 -1.72222 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 2.069034
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6597 1.3713 0.0330 0.0043 0.3780 0.4976 0.4959 0.0096 0.0056 0.0029 0.0029 0.0118
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6597 -1.5122 1.3713 -0.9469 0.0330 -1.0037 0.0043 -1.0734
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 3.88594 -1.99120 -1.89476 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 2.056608
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6587 1.3596 0.0331 0.0044 0.3701 0.4933 0.4961 0.0097 0.0056 0.0029 0.0033 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6587 -1.5106 1.3596 -0.9481 0.0331 -0.9925 0.0044 -1.0699
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.08147 -1.96194 -2.11955 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 2.060160
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6582 1.3642 0.0328 0.0043 0.3766 0.4944 0.4933 0.0097 0.0056 0.0029 0.0029 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6582 -1.5097 1.3642 -0.9440 0.0328 -1.0033 0.0043 -1.0776
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 3.82147 -1.93871 -1.88274 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 2.060048
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6586 1.3636 0.0329 0.0043 0.3744 0.4945 0.4946 0.0097 0.0056 0.0029 0.0029 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6586 -1.5102 1.3636 -0.9458 0.0329 -1.0010 0.0043 -1.0747
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 3.92699 -1.96189 -1.96508 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 2.056596
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6585 1.3598 0.0331 0.0043 0.3707 0.4947 0.4945 0.0097 0.0056 0.0030 0.0032 0.0118
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6585 -1.5106 1.3598 -0.9477 0.0331 -0.9939 0.0043 -1.0707
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.05557 -2.02833 -2.02728 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 2.067904
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6586 1.3716 0.0328 0.0043 0.4949 0.4938 0.3830 0.0041 0.0118 0.0117 0.0029 0.0029
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6586 -1.5103 1.3716 -0.9417 0.0328 -1.0051 0.0043 -1.0792
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -1.83167 -0.03167 -1.79059 3.62227 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 2.080988
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6583 1.3849 0.0328 0.0043 0.3966 0.9884 0.0000 0.0041 0.0235 0.0054 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6583 -1.5100 1.3849 -0.9352 0.0328 -1.0045 0.0043 -1.0798
-:VZZ013: EFG INSIDE SPHERE 13 = 3.152112 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -215.499482090
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 281.918961770 0.000000000 0.000000000 -281.918961770
-
-:1S 001: 1S -19.945086022 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 14.342565061 -13.891082406 3.570294405 0.000000000
-
-:1S 002: 1S -20.005099749 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 17.240102556 16.374964336 5.392743193 0.000000000
-
-:1S 003: 1S -20.003977201 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 3.436518030 -0.467289921 -3.404599286 0.000000000
-
-:1S 004: 1S -20.006815595 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 1.580082462 0.000000000 0.000000000 1.580082462
-
-:1S 005: 1S -20.006619259 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 0.832695606 0.000000000 0.000000000 -0.832695606
-
-:1S 006: 1S -20.009531659 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 4.813833601 0.000000000 0.000000000 -4.813833601
-
-:1S 007: 1S -20.008933310 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.975539590 0.000000000 0.000000000 -6.975539590
-
-:1S 008: 1S -20.007688813 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 1.133268333 0.000000000 0.000000000 1.133268333
-
-:1S 009: 1S -20.007167123 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.120459983 0.000000000 0.000000000 -0.120459983
-
-:1S 010: 1S -20.007480001 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 1.018744589 0.000000000 0.000000000 -1.018744589
-
-:1S 011: 1S -20.007639183 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 3.482698790 -2.911227534 1.911529520 0.000000000
-
-:1S 012: 1S -20.007525162 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -20.007292454 Ry
-:CINT Core integral, Spin Up atom 1 1.99975786
-:CINT Core integral, Spin Up atom 2 1.99975512
-:CINT Core integral, Spin Up atom 3 1.99975518
-:CINT Core integral, Spin Up atom 4 1.99975505
-:CINT Core integral, Spin Up atom 5 1.99975506
-:CINT Core integral, Spin Up atom 6 1.99975493
-:CINT Core integral, Spin Up atom 7 1.99975496
-:CINT Core integral, Spin Up atom 8 1.99975501
-:CINT Core integral, Spin Up atom 9 1.99975504
-:CINT Core integral, Spin Up atom 10 1.99975502
-:CINT Core integral, Spin Up atom 11 1.99975501
-:CINT Core integral, Spin Up atom 12 1.99975502
-:CINT Core integral, Spin Up atom 13 1.99975503
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.541068 0.000000 122.678158 127.219225
-:RTO002: 2 4.734009 0.000000 122.639850 127.373859
-:RTO003: 3 4.712274 0.000000 122.640698 127.352972
-:RTO004: 4 4.729429 0.000000 122.638857 127.368287
-:RTO005: 5 4.728635 0.000000 122.638986 127.367621
-:RTO006: 6 4.767531 0.000000 122.637071 127.404602
-:RTO007: 7 4.741966 0.000000 122.637489 127.379456
-:RTO008: 8 4.733348 0.000000 122.638300 127.371647
-:RTO009: 9 4.730284 0.000000 122.638634 127.368917
-:RTO010: 10 4.732679 0.000000 122.638429 127.371108
-:RTO011: 11 4.732131 0.000000 122.638327 127.370458
-:RTO012: 12 4.732416 0.000000 122.638402 127.370818
-:RTO013: 13 4.730867 0.000000 122.638549 127.369416
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 96.0906408
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.7281012
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 4.0553084
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 4.0358702
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 4.0529998
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 4.0583346
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 4.0942064
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 4.0687891
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 4.0563639
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 4.0599149
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 4.0598035
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 4.0563510
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 4.0676597
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 4.0807425
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98801
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 103.1590764
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8091027
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.8988360
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.8971465
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9011898
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9009167
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9050729
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9041805
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9024177
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9016933
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9021337
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9023599
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9021952
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9018740
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.04079
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2464841
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2884362
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.2767343
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.2852419
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.2898887
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.3137144
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.2946120
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.2865120
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.2904041
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.2896758
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.2866932
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.2962513
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.3078393
-
-:DIS : CHARGE DISTANCE ( 0.3137144 for atom 6 spin 1) 0.2873832
-:BIG check (qbig,qrms,qtot) 0.105D+00 0.203D+00 0.287D+00
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
-:PLANE: INTERSTITIAL TOTAL 5.58474 DISTAN 3.170E+01 %
-:CHARG: CLM CHARGE /ATOM 10.34365 DISTAN 4.971E+00 %
- Step History
- 1 3.5000E-02 1.0000E+00 1.0000E+00 1.0000E+00
-:MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 102.8727408
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8062677
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9043125
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9020018
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9065032
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9064263
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9116925
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9099418
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9078058
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9072311
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9076522
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9077496
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9079865
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9081344
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3715.32386336
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 489.798 0.000 0.000 489.798 partial forces
-:FOR002: 2.ATOM 24.831 24.058 -6.148 0.000 partial forces
-:FOR003: 3.ATOM 29.985 -28.479 -9.382 0.000 partial forces
-:FOR004: 4.ATOM 5.980 0.815 5.924 0.000 partial forces
-:FOR005: 5.ATOM 2.750 0.000 0.000 -2.750 partial forces
-:FOR006: 6.ATOM 1.379 0.000 0.000 1.379 partial forces
-:FOR007: 7.ATOM 8.374 0.000 0.000 8.374 partial forces
-:FOR008: 8.ATOM 12.136 0.000 0.000 12.136 partial forces
-:FOR009: 9.ATOM 1.970 0.000 0.000 -1.970 partial forces
-:FOR010: 10.ATOM 0.210 0.000 0.000 0.210 partial forces
-:FOR011: 11.ATOM 1.774 0.000 0.000 1.774 partial forces
-:FOR012: 12.ATOM 6.057 5.062 -3.327 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM 244.899 -424.178 0.000 partial forces
-:FCA002: 2.ATOM 24.058 -6.148 0.000 partial forces
-:FCA003: 3.ATOM -28.479 -9.382 0.000 partial forces
-:FCA004: 4.ATOM 0.815 5.924 0.000 partial forces
-:FCA005: 5.ATOM -1.375 -2.382 0.000 partial forces
-:FCA006: 6.ATOM 0.690 1.195 0.000 partial forces
-:FCA007: 7.ATOM 8.374 0.000 0.000 partial forces
-:FCA008: 8.ATOM 6.068 10.510 0.000 partial forces
-:FCA009: 9.ATOM -1.970 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.105 0.182 0.000 partial forces
-:FCA011: 11.ATOM 1.774 0.000 0.000 partial forces
-:FCA012: 12.ATOM 5.062 -3.327 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM 282.785151786 -282.785151786 0.000000000 partial forces
-:FGL002: 2.ATOM 27.779868199 7.741986669 0.000000000 partial forces
-:FGL003: 3.ATOM -32.885199118 -25.824707733 0.000000000 partial forces
-:FGL004: 4.ATOM 0.941275057 6.395121822 0.000000000 partial forces
-:FGL005: 5.ATOM -1.587860747 -3.175721494 0.000000000 partial forces
-:FGL006: 6.ATOM 0.796435460 1.592870919 0.000000000 partial forces
-:FGL007: 7.ATOM 9.668979851 4.834489926 0.000000000 partial forces
-:FGL008: 8.ATOM 7.006497186 14.012994373 0.000000000 partial forces
-:FGL009: 9.ATOM -2.275238354 -1.137619177 0.000000000 partial forces
-:FGL010: 10.ATOM 0.121218991 0.242437982 0.000000000 partial forces
-:FGL011: 11.ATOM 2.047869683 1.023934841 0.000000000 partial forces
-:FGL012: 12.ATOM 5.844862869 -0.404328224 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE002: 2. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.13171E+01
-:EFG001: EFG = 1.16464 *10**21 V / m**2
- V20 TOT/SRF= -0.04997 -0.28145
- V22 TOT/SRF= -1.13579 -1.67314
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.10694 0.00000 0.00000 -1.10694 0.00000 0.00000
- 0.00000 1.16464 0.00000 0.00000 1.16464 0.00000
- 0.00000 0.00000 -0.05770 0.00000 0.00000 -0.05770
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.90091
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.14144E+01
-:EFG002: EFG = -1.44660 *10**21 V / m**2
- V20 TOT/SRF= -1.25280 -1.83200
- V22 TOT/SRF= -0.08574 -0.13404
- V22M TOT/SRF= -0.02090 -0.01752
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.63756 -0.02090 0.00000 0.63505 0.00000 0.00000
- -0.02090 0.80904 0.00000 0.00000 0.81155 0.00000
- 0.00000 0.00000 -1.44660 0.00000 0.00000 -1.44660
-
- MAIN DIRECTIONS OF THE EFG 1.0000 -0.1201 0.0000
- 0.1201 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 6.8
-
-:ETA002: ASYMM. ETA = 0.12201
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.14087E+01
-:EFG003: EFG = -1.41865 *10**21 V / m**2
- V20 TOT/SRF= -1.22859 -1.81030
- V22 TOT/SRF= -0.04104 -0.07268
- V22M TOT/SRF= 0.01548 0.02486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.66828 0.01548 0.00000 0.66546 0.00000 0.00000
- 0.01548 0.75037 0.00000 0.00000 0.75319 0.00000
- 0.00000 0.00000 -1.41865 0.00000 0.00000 -1.41865
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.1823 0.0000
- -0.1823 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 10.3
-
-:ETA003: ASYMM. ETA = 0.06184
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.14118E+01
-:EFG004: EFG = -1.43140 *10**21 V / m**2
- V20 TOT/SRF= -1.23963 -1.83661
- V22 TOT/SRF= -0.00980 -0.01455
- V22M TOT/SRF= 0.01200 0.01982
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.70590 0.01200 0.00000 0.70020 0.00000 0.00000
- 0.01200 0.72550 0.00000 0.00000 0.73119 0.00000
- 0.00000 0.00000 -1.43140 0.00000 0.00000 -1.43140
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.4746 0.0000
- -0.4746 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 25.4
-
-:ETA004: ASYMM. ETA = 0.02165
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.14109E+01
-:EFG005: EFG = -1.43759 *10**21 V / m**2
- V20 TOT/SRF= 0.62895 0.92807
- V22 TOT/SRF= -1.07447 -1.58316
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.43759 0.00000 0.00000 -1.43759 0.00000 0.00000
- 0.00000 0.71134 0.00000 0.00000 0.71134 0.00000
- 0.00000 0.00000 0.72625 0.00000 0.00000 0.72625
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.01037
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.14184E+01
-:EFG006: EFG = -1.49782 *10**21 V / m**2
- V20 TOT/SRF= 0.67045 0.97452
- V22 TOT/SRF= -1.11073 -1.59645
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.49782 0.00000 0.00000 -1.49782 0.00000 0.00000
- 0.00000 0.72365 0.00000 0.00000 0.72365 0.00000
- 0.00000 0.00000 0.77417 0.00000 0.00000 0.77417
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.03373
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.14164E+01
-:EFG007: EFG = -1.45427 *10**21 V / m**2
- V20 TOT/SRF= 0.61631 0.90933
- V22 TOT/SRF= -1.09844 -1.62085
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.45427 0.00000 0.00000 -1.45427 0.00000 0.00000
- 0.00000 0.74261 0.00000 0.00000 0.74261 0.00000
- 0.00000 0.00000 0.71166 0.00000 0.00000 0.71166
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.02129
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.14128E+01
-:EFG008: EFG = -1.43496 *10**21 V / m**2
- V20 TOT/SRF= 0.64029 0.95046
- V22 TOT/SRF= -1.06529 -1.58081
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.43496 0.00000 0.00000 -1.43496 0.00000 0.00000
- 0.00000 0.69561 0.00000 0.00000 0.69561 0.00000
- 0.00000 0.00000 0.73935 0.00000 0.00000 0.73935
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03048
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.14119E+01
-:EFG009: EFG = -1.44020 *10**21 V / m**2
- V20 TOT/SRF= 0.62105 0.91547
- V22 TOT/SRF= -1.08164 -1.59613
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.44020 0.00000 0.00000 -1.44020 0.00000 0.00000
- 0.00000 0.72307 0.00000 0.00000 0.72307 0.00000
- 0.00000 0.00000 0.71713 0.00000 0.00000 0.71713
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.00413
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.14123E+01
-:EFG010: EFG = -1.43916 *10**21 V / m**2
- V20 TOT/SRF= 0.62393 0.92265
- V22 TOT/SRF= -1.07893 -1.59535
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.43916 0.00000 0.00000 -1.43916 0.00000 0.00000
- 0.00000 0.71870 0.00000 0.00000 0.71870 0.00000
- 0.00000 0.00000 0.72045 0.00000 0.00000 0.72045
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00122
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.14114E+01
-:EFG011: EFG = -1.43512 *10**21 V / m**2
- V20 TOT/SRF= 0.62017 0.92031
- V22 TOT/SRF= -1.07707 -1.59737
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.43512 0.00000 0.00000 -1.43512 0.00000 0.00000
- 0.00000 0.71901 0.00000 0.00000 0.71901 0.00000
- 0.00000 0.00000 0.71612 0.00000 0.00000 0.71612
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.00202
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.14119E+01
-:EFG012: EFG = -1.45075 *10**21 V / m**2
- V20 TOT/SRF= -1.25639 -1.84431
- V22 TOT/SRF= 0.00632 0.00928
- V22M TOT/SRF= 0.00824 0.01237
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.73170 0.00824 0.00000 0.73577 0.00000 0.00000
- 0.00824 0.71906 0.00000 0.00000 0.71499 0.00000
- 0.00000 0.00000 -1.45075 0.00000 0.00000 -1.45075
-
- MAIN DIRECTIONS OF THE EFG 1.0000 -0.4934 0.0000
- 0.4934 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 26.3
-
-:ETA012: ASYMM. ETA = 0.01432
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.14098E+01
-:EFG013: EFG = -1.46603 *10**21 V / m**2
- V20 TOT/SRF= -1.26962 -1.84345
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.73301 0.00000 0.00000 0.73301 0.00000 0.00000
- 0.00000 0.73301 0.00000 0.00000 0.73301 0.00000
- 0.00000 0.00000 -1.46603 0.00000 0.00000 -1.46603
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 698.239447720 0.000000000 0.000000000 698.239447720
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 52.948866520 47.330843820 -23.735494288 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 39.725329807 -36.315177728 -16.103095816 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 6.484140616 3.019295726 5.738286578 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 4.319035045 0.000000000 0.000000000 -4.319035045
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 15.550957176 0.000000000 0.000000000 15.550957176
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 17.422869142 0.000000000 0.000000000 17.422869142
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 19.955990578 0.000000000 0.000000000 19.955990578
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 0.951322434 0.000000000 0.000000000 -0.951322434
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.259959064 0.000000000 0.000000000 1.259959064
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 4.675573738 0.000000000 0.000000000 4.675573738
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 9.910193237 9.515752251 -2.768102075 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3574482E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3574482E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5155058E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5155058E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6360600E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6360600E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7104449E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7104449E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4945365E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4945365E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4688587E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4688587E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.6872741E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.6872741E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.4914531E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.4914531E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.6845982E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.6845982E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.5386562E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.5386562E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.6790749E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.6790749E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.5686615E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.5686615E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.5176423E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.5176423E-03
-:DEN : DENSITY INTEGRAL = -1543.12632544 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.06382 0.15131
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -4.27164 -3.06382 -1.20782 v5,v5c,v5x 0.10911 0.15131 -0.04220
-:VZERY:v0,v0c,v0x -0.18225 0.00000 -0.18225 v5,v5c,v5x -0.18225 0.00000 -0.18225
-:VZERX:v0,v0c,v0x -0.28766 -0.09072 -0.19694 v5,v5c,v5x -0.12735 0.04786 -0.17522
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.3730
- APW+lo
-:E1_0001: E( 1)= -0.8380
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.5040
- APW+lo
-:E1_0002: E( 1)= -0.9410
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.5040
- APW+lo
-:E1_0003: E( 1)= -0.9420
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.5090
- APW+lo
-:E1_0004: E( 1)= -0.9460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.5090
- APW+lo
-:E1_0005: E( 1)= -0.9430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.5080
- APW+lo
-:E1_0006: E( 1)= -0.9350
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.5120
- APW+lo
-:E1_0007: E( 1)= -0.9470
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.5110
- APW+lo
-:E1_0008: E( 1)= -0.9480
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.5100
- APW+lo
-:E1_0009: E( 1)= -0.9440
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.5100
- APW+lo
-:E1_0010: E( 1)= -0.9460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.5110
- APW+lo
-:E1_0011: E( 1)= -0.9480
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.5100
- APW+lo
-:E1_0012: E( 1)= -0.9420
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.5621
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.5100
- APW+lo
-:E1_0013: E( 1)= -0.9350
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.8754940 -1.8121561 -1.8117755 -1.8117755 -1.8088585
-:EIG00006: -1.8088585 -1.7708181 -1.6783735 -1.6783735 -1.6743020
-:EIG00011: -1.6695233 -1.6695233 -1.6476670 -1.6140754 -1.6095611
-:EIG00016: -1.6095611 -1.6015072 -1.6015072 -1.5393138 -1.4556775
-:EIG00021: -1.4556775 -1.4540709 -1.4484274 -1.4484274 -1.4097443
-:EIG00026: -1.3779325 -1.3778625 -1.3778625 -1.3575474 -1.3575474
-:EIG00031: -1.3150533 -1.2843173 -1.2815159 -1.2815159 -1.2557645
-:EIG00036: -1.2557645 -1.1722844 -1.1112548 -1.1112548 -1.1111530
-:EIG00041: -1.1056940 -1.1056940 -1.0985762 -1.0911423 -1.0911423
-:EIG00046: -1.0909590 -1.0544670 -1.0544670 -1.0004990 -0.9897462
-
-:EIG00051: -0.9843713 -0.9843713 -0.9612947 -0.9612947 -0.9378690
-:EIG00056: -0.9138060 -0.9084746 -0.9075700 -0.9075700 -0.9060323
-:EIG00061: -0.9047029 -0.9047029 -0.8990420 -0.8990030 -0.8990030
-:EIG00066: -0.8355860 -0.8354347 -0.8354347 -0.8337663 -0.8337663
-:EIG00071: -0.8216673 -0.8216673 -0.7962078 -0.7840577 -0.7795684
-:EIG00076: -0.7795684 -0.7758746 -0.6829883 -0.6829883 -0.6790587
-:EIG00081: -0.6786564 -0.6786564 -0.6758254 -0.6758254 -0.6538131
-:EIG00086: -0.6389768 -0.6176234 -0.6153586 -0.6153586 -0.6091252
-:EIG00091: -0.6091252 -0.5482600 -0.4709474 -0.4709474 -0.4703784
-:EIG00096: -0.4643973 -0.4643973 -0.3740060 -0.3218215 -0.3218215
-
-:EIG00101: -0.2630900 -0.2620536 -0.2620536 -0.2472661 -0.2472661
-:EIG00106: -0.1927519 -0.1204105 -0.1204105 -0.1173302 -0.1025947
-:EIG00111: -0.1025947 -0.0531330 0.0018847 0.0052851 0.0052851
-:EIG00116: 0.0214571 0.0214571 0.0312636 0.1106293 0.1214223
-:EIG00121: 0.1214223 0.1216374 0.1224367 0.1224367 0.1341967
-:EIG00126: 0.1380204 0.1398993 0.1398993 0.1399280 0.1503971
-:EIG00131: 0.1503971 0.1624979 0.1671068 0.1957384 0.1957384
-:EIG00136: 0.2012847 0.2018936 0.2018936 0.2026205 0.2054750
-:EIG00141: 0.2054750 0.2056674 0.2056674 0.2060039 0.2145897
-:EIG00146: 0.2316665 0.2331290 0.2346838 0.2346838 0.2348983
-
-:EIG00151: 0.2348983 0.2350699 0.2414148 0.2515319 0.2515319
-:EIG00156: 0.2773173 0.2773173 0.2786406 0.2852950 0.2852950
-:EIG00161: 0.2984493 0.2998384 0.2998384 0.3006367 0.3006367
-:EIG00166: 0.3017786 0.3064888 0.3064888 0.3065737 0.3099093
-:EIG00171: 0.3099093 0.3168000 0.3283773 0.3283773 0.3285313
-:EIG00176: 0.3286318 0.3286318 0.3345074 0.3553940 0.3901754
-:EIG00181: 0.3903602 0.3904611 0.3904611 0.3912399 0.3912399
-:EIG00186: 0.3934232 0.3953617 0.3953617 0.3957619 0.3982747
-:EIG00191: 0.3982747 0.3992376 0.4003337 0.4003337 0.4014661
-:EIG00196: 0.4018772 0.4018772 0.4023573 0.4146327 0.4252076
-
-:EIG00201: 0.4252076 0.4265117 0.4270513 0.4270513 0.4294396
-:EIG00206: 0.4298074 0.4298074 0.4328591 0.4332836 0.4332836
-:EIG00211: 0.4418886 0.4499628 0.4499628 0.4501567 0.4501567
-:EIG00216: 0.4504941 0.4614047 0.4637100 0.4755143 0.4755143
-:EIG00221: 0.4758243 0.4796661 0.4796661 0.4856975 0.4857480
-:EIG00226: 0.4857480 0.4860520 0.4860520 0.4864993 0.4878954
-:EIG00231: 0.4882767 0.4882767 0.4894589 0.4894589 0.4906296
-:EIG00236: 0.4906296 0.4911585 0.4911585 0.4911887 0.4914026
-:EIG00241: 0.4918930 0.4924631 0.4941325 0.4941325 0.4965664
-:EIG00246: 0.5207045 0.5207045 0.5208270 0.5216980 0.5216980
-
-:EIG00251: 0.5235563 0.5262068 0.5262068 0.5263106 0.5263492
-:EIG00256: 0.5263492 0.5274655 0.5379624 0.5458783 0.5493048
-:EIG00261: 0.5493048 0.5631839 0.5643998 0.5643998 0.5677696
-:EIG00266: 0.5807572 0.5834021 0.5834021 0.5838434 0.5843237
-:EIG00271: 0.5843237 0.5923476 0.5923476 0.6159319 0.6160407
-:EIG00276: 0.6160407 0.6162248 0.6162248 0.6172399 0.6203806
-:EIG00281: 0.6241124 0.6241330 0.6245747 0.6245747 0.6268014
-:EIG00286: 0.6268014 0.6295670 0.6295670 0.6321254 0.6367955
-:EIG00291: 0.6367955 0.6414403 0.6473536 0.6478507 0.6478507
-:EIG00296: 0.6552975 0.6552975 0.6554931 0.6557454 0.6596565
-
-:EIG00301: 0.6596565 0.6600987 0.6600987 0.6601645 0.6648848
-:EIG00306: 0.6648848 0.6649802 0.6811588 0.6811588 0.6814215
-:EIG00311: 0.6815457 0.6815457 0.6887463 0.7091944 0.7107483
-:EIG00316: 0.7107483 0.7187351 0.7187473 0.7187473 0.7196629
-:EIG00321: 0.7196629 0.7223882 0.7223882 0.7231675 0.7243505
-:EIG00326: 0.7243505 0.7269114 0.7675004 0.7713269 0.7741578
-:EIG00331: 0.7741578 0.7758098 0.7758098 0.7767035 0.7815182
-:EIG00336: 0.7816396 0.7816396 0.7817833 0.7824768 0.7824768
-:EIG00341: 0.7831158 0.7831158 0.7842578 0.7900747 0.7908977
-:EIG00346: 0.7908977 0.7928031 0.7928031 0.7929686 0.8092987
-
-:EIG00351: 0.8092987 0.8120799 0.8134071 0.8134071 0.8137966
-:EIG00356: 0.8157918 0.8157918 0.8159995 0.8162967 0.8162967
-:EIG00361: 0.8163453 0.8243696 0.8243696 0.8251586 0.8251586
-:EIG00366: 0.8251696 0.8252960 0.8271497 0.8271497 0.8302311
-:EIG00371: 0.8444756 0.8462764 0.8649672 0.8649672 0.8679721
-:EIG00376: 0.8693000 0.8693000 0.8699448 0.8757266 0.8757266
-:EIG00381: 0.8780391 0.8780391 0.8781662 0.8781662 0.8782052
-:EIG00386: 0.8784389 0.8786959 0.8786959 0.8914695 0.8926852
-:EIG00391: 0.8929535 0.8929535 0.8972038 0.8972038 0.9056100
-:EIG00396: 0.9056100 0.9057210 0.9083973 0.9083973 0.9098383
-
-:EIG00401: 0.9134308 0.9135568 0.9138653 0.9139228 0.9139228
-:EIG00406: 0.9150980 0.9150980 0.9176040 0.9187914 0.9224505
-:EIG00411: 0.9232818 0.9232818 0.9250114 0.9254942 0.9254942
-:EIG00416: 0.9258003 0.9258003 0.9263800 0.9339691 0.9339691
-:EIG00421: 0.9522406 0.9522406 0.9530419 0.9541103 0.9541103
-:EIG00426: 0.9548959 0.9613289 0.9613289 0.9615947 0.9618248
-:EIG00431: 0.9618248 0.9619333 0.9732096 0.9732096 0.9781291
-:EIG00436: 0.9908338 0.9946001 0.9946001 0.9960308 0.9960308
-:EIG00441: 0.9965092 0.9985943 1.0034658 1.0034658 1.0065900
-:EIG00446: 1.0066459 1.0066459 1.0078582 1.0078582 1.0084197
-
-:EIG00451: 1.0084197 1.0085081 1.0087308 1.0091063 1.0091063
-:EIG00456: 1.0161609 1.0198287 1.0274800 1.0277983 1.0277983
-:EIG00461: 1.0278256 1.0279232 1.0279232 1.0283161 1.0283161
-:EIG00466: 1.0289204 1.0289204 1.0298617 1.0390917 1.0401502
-:EIG00471: 1.0449217 1.0449217 1.0454183 1.0462567 1.0462567
-:EIG00476: 1.0464928 1.0464928 1.0472134 1.0514332 1.0514332
-:EIG00481: 1.0543410 1.0581266 1.0581266 1.0630757 1.0671901
-:EIG00486: 1.0675078 1.0675078 1.0691757 1.0691757 1.0901773
-:EIG00491: 1.0901773 1.0940660 1.0940660 1.0956123 1.0979451
-:EIG00496: 1.1010451 1.1180325 1.1242150 1.1242150 1.1246377
-
-:EIG00501: 1.1277635 1.1277635 1.1368700 1.1368700 1.1382136
-:EIG00506: 1.1517251 1.1517251 1.1521613 1.1522788 1.1527956
-:EIG00511: 1.1527956 1.1532128 1.1532128 1.1633900 1.1667214
-:EIG00516: 1.1673374 1.1673374 1.1730085 1.1763597 1.1777254
-:EIG00521: 1.1777254 1.1847788 1.1847788 1.1869156 1.1876529
-:EIG00526: 1.1876529 1.1920427 1.2139981 1.2139981 1.2158114
-:EIG00531: 1.2169686 1.2169686 1.2186870 1.2186870 1.2190735
-:EIG00536: 1.2210458 1.2218228 1.2225432 1.2225432 1.2226817
-:EIG00541: 1.2231066 1.2231066 1.2252590 1.2252590 1.2312348
-:EIG00546: 1.2315834 1.2351653 1.2351653 1.2376395 1.2376395
-
-:EIG00551: 1.2376466 1.2381602 1.2381602 1.2395428 1.2412266
-:EIG00556: 1.2413981 1.2413981 1.2426330 1.2426330 1.2635594
-:EIG00561: 1.2668934 1.2687930 1.2687930 1.2742607 1.2742607
-:EIG00566: 1.2752566 1.2830606 1.2848533 1.2848533 1.2858514
-:EIG00571: 1.2888983 1.2927499 1.2927499 1.2991463 1.3015016
-:EIG00576: 1.3015016 1.3031944 1.3045153 1.3056677 1.3056677
-:EIG00581: 1.3065459 1.3065899 1.3066358 1.3066358 1.3069200
-:EIG00586: 1.3070028 1.3070028 1.3071202 1.3071202 1.3079767
-:EIG00591: 1.3079767 1.3118456 1.3119290 1.3148400 1.3152969
-:EIG00596: 1.3152969 1.3155571 1.3156131 1.3156131 1.3157754
-
-:EIG00601: 1.3171567 1.3171567 1.3191604 1.3191604 1.3200931
-:EIG00606: 1.3200931 1.3204577 1.3225415 1.3233798 1.3250501
-:EIG00611: 1.3250501 1.3336537 1.3336537 1.3375416 1.3375416
-:EIG00616: 1.3381768 1.3412035 1.3412035 1.3417380 1.3417380
-:EIG00621: 1.3505204 1.3505204 1.3505614 1.3545034 1.3545034
-:EIG00626: 1.3561286 1.3594448 1.3646235 1.3727130 1.3735788
-:EIG00631: 1.3735788 1.3742722 1.3742722 1.3774976 1.3798479
-:EIG00636: 1.3798479 1.3800434 1.3804128 1.3804128 1.3813013
-:EIG00641: 1.3817076 1.3817076 1.3865587 1.3865587 1.3900927
-:EIG00646: 1.3965170 1.3983839 1.3987837 1.3987837 1.4003591
-
-:EIG00651: 1.4003591 1.4022224 1.4022224 1.4024230 1.4025431
-:EIG00656: 1.4025938 1.4025938 1.4059255 1.4059782 1.4059782
-:EIG00661: 1.4061689 1.4061689 1.4064908 1.4080765 1.4082273
-:EIG00666: 1.4082273 1.4091516 1.4091516 1.4097379 1.4101250
-:EIG00671: 1.4151418 1.4151418 1.4245009 1.4378231 1.4456831
-:EIG00676: 1.4456831 1.4495589 1.4495589 1.4497721 1.4502968
-:EIG00681: 1.4502968 1.4537052 1.4537052 1.4541582 1.4563842
-:EIG00686: 1.4587718 1.4587718 1.4589654 1.4592716 1.4592716
-:EIG00691: 1.4686624 1.4689331 1.4689331 1.4731958 1.4746033
-:EIG00696: 1.4746033 1.4761260 1.4761260 1.4770216 1.4771268
-
-:EIG00701: 1.4775888 1.4775888 1.4839332 1.4863832 1.4863832
-:EIG00706: 1.4904918 1.4934649 1.4943052 1.4948729 1.4948729
-:EIG00711: 1.4953512 1.4953512 1.4957898 1.4957898 1.4979320
-:EIG00716: 1.4981901 1.4988214 1.4989254 1.4989254 1.5018101
-:EIG00721: 1.5018101 1.5020589 1.5032090 1.5032090 1.5041103
-:EIG00726: 1.5095578 1.5095886 1.5095886 1.5102826 1.5102826
-:EIG00731: 1.5117938 1.5117938 1.5127623 1.5129424 1.5133588
-:EIG00736: 1.5133588 1.5176360 1.5176360 1.5183554 1.5200967
-:EIG00741: 1.5200967 1.5251628 1.5285660 1.5355950 1.5355950
-:EIG00746: 1.5386887 1.5610253 1.5622285 1.5625012 1.5625012
-
-:EIG00751: 1.5636506 1.5636506 1.5650843 1.5732412 1.5732412
-:EIG00756: 1.5804770 1.5804770 1.5817512 1.5819583 1.5819583
-:EIG00761: 1.5826613 1.5845424 1.5845424 1.5893558 1.5901100
-:EIG00766: 1.5901100 1.5901848 1.5947175 1.5947175 1.5962622
-:EIG00771: 1.5993087 1.6030693 1.6030693 1.6053478 1.6053478
-:EIG00776: 1.6059859 1.6062744 1.6070773 1.6070773 1.6077023
-:EIG00781: 1.6077023 1.6125680 1.6182864 1.6182864 1.6250627
-:EIG00786: 1.6257841 1.6257841 1.6272072 1.6280403 1.6293683
-:EIG00791: 1.6293683 1.6314556 1.6314556 1.6345699 1.6377390
-:EIG00796: 1.6377390 1.6379309 1.6439503 1.6439503 1.6458860
-
-:EIG00801: 1.6472720 1.6472720 1.6479455 1.6479455 1.6480684
-:EIG00806: 1.6538576 1.6612771 1.6616358 1.6619356 1.6619356
-:EIG00811: 1.6626111 1.6626111 1.6634619 1.6644117 1.6644117
-:EIG00816: 1.6649909 1.6649909 1.6690647 1.6842852 1.6878341
-:EIG00821: 1.6986335 1.6986335 1.6991751 1.6991751 1.6994145
-:EIG00826: 1.7019933 1.7019933 1.7035204 1.7128195 1.7128195
-:EIG00831: 1.7130127 1.7136459 1.7136459 1.7146960 1.7215226
-:EIG00836: 1.7223640 1.7223640 1.7233056 1.7233056 1.7241700
-:EIG00841: 1.7264256 1.7266554 1.7268752 1.7268752 1.7283117
-:EIG00846: 1.7283117 1.7304771 1.7304771 1.7392911 1.7526425
-
-:EIG00851: 1.7557539 1.7557539 1.7561669 1.7578317 1.7578317
-:EIG00856: 1.7585136 1.7594954 1.7594954 1.7610261 1.7619853
-:EIG00861: 1.7619853 1.7628596 1.7628596 1.7630413 1.7632589
-:EIG00866: 1.7632589 1.7743936 1.7831395 1.7831395 1.7904693
-:EIG00871: 1.7912330 1.7912330 1.7917880 1.7917880 1.7934216
-:EIG00876: 1.7937146 1.7937146 1.7939271 1.7945727 1.7960829
-:EIG00881: 1.7964862 1.7964862 1.7972533 1.7972533 1.7976005
-:EIG00886: 1.7976005 1.7997103 1.8020152 1.8032134 1.8032134
-:EIG00891: 1.8044282 1.8076543 1.8148017 1.8148017 1.8264932
-:EIG00896: 1.8264932 1.8302145 1.8304695 1.8307675 1.8307675
-
-:EIG00901: 1.8310294 1.8310294 1.8311649 1.8311649 1.8348308
-:EIG00906: 1.8391321 1.8391686 1.8391686 1.8402879 1.8402879
-:EIG00911: 1.8505002 1.8519870 1.8536287 1.8536287 1.8551745
-:EIG00916: 1.8610450 1.8610450 1.8865124 1.8865124 1.8877426
-:EIG00921: 1.8895365 1.8895365 1.8906887 1.8958887 1.9011744
-:EIG00926: 1.9011744 1.9014175 1.9027031 1.9027031 1.9034176
-:EIG00931: 1.9044091 1.9044091 1.9062709 1.9073394 1.9076688
-:EIG00936: 1.9076688 1.9094420 1.9101609 1.9101609 1.9123685
-:EIG00941: 1.9123685 1.9140202 1.9184127 1.9255565 1.9255565
-:EIG00946: 1.9263101 1.9263101 1.9273320 1.9322667 1.9386904
-
-:EIG00951: 1.9386904 1.9389479 1.9399473 1.9399473 1.9453441
-:EIG00956: 1.9453441 1.9462971 1.9467898 1.9467898 1.9519084
-:EIG00961: 1.9545853 1.9572819 1.9572819 1.9578515 1.9584729
-:EIG00966: 1.9584729 1.9627702 1.9627702 1.9630671 1.9648754
-:EIG00971: 1.9674197 1.9683119 1.9683119 1.9694915 1.9694915
-:EIG00976: 1.9703311 1.9703311 1.9727378 1.9756698 1.9803294
-:EIG00981: 1.9803294 1.9803844 1.9804809 1.9804809 1.9805883
-:EIG00986: 1.9805883 1.9858877 1.9859386 1.9859386 1.9861232
-:EIG00991: 1.9861649 1.9861690 1.9861690 1.9862760 1.9865111
-:EIG00996: 1.9865111 1.9866432 1.9873552 1.9873552 1.9875597
-
-:EIG01001: 1.9875597 1.9898835 1.9898835 1.9902442 1.9902442
-:EIG01006: 1.9902587 1.9903450 1.9992799 2.0017271 2.0113620
-:EIG01011: 2.0113620 2.0122079 2.0122702 2.0123437 2.0123686
-:EIG01016: 2.0123686 2.0134837 2.0145328 2.0145328 2.0178208
-:EIG01021: 2.0178208 2.0198820 2.0207337 2.0207337 2.0271017
-:EIG01026: 2.0271017 2.0339049 2.0356700 2.0356700 2.0358931
-:EIG01031: 2.0362687 2.0362687 2.0477167 2.0477167 2.0627801
-:EIG01036: 2.0627801 2.0644122 2.0652000 2.0657557 2.0657557
-:EIG01041: 2.0698592 2.0698592 2.0715234 2.0715252 2.0715252
-:EIG01046: 2.0753800 2.0758761 2.0758761 2.0761006 2.0761108
-
-:EIG01051: 2.0761108 2.0761333 2.0762360 2.0762360 2.0766708
-:EIG01056: 2.0767479 2.0784298 2.0794149 2.0794149 2.0805393
-:EIG01061: 2.0805393 2.0823340 2.0856831 2.0856831 2.0942904
-:EIG01066: 2.0942904 2.0948704 2.0962530 2.0966371 2.0966371
-:EIG01071: 2.1000432 2.1053514 2.1053514 2.1069656 2.1069656
-:EIG01076: 2.1082104 2.1171134 2.1171134 2.1171161 2.1179023
-:EIG01081: 2.1179449 2.1179449 2.1181161 2.1185657 2.1185657
-:EIG01086: 2.1190487 2.1191254 2.1191254 2.1315493 2.1401860
-:EIG01091: 2.1410150 2.1448102 2.1448102 2.1571410 2.1571410
-:EIG01096: 2.1579232 2.1646098 2.1646098 2.1658892 2.1664885
-
-:EIG01101: 2.1664885 2.1681727 2.1681727 2.1685105 2.1685771
-:EIG01106: 2.1685771 2.1703902 2.1716570 2.1716570 2.1730460
-:EIG01111: 2.1749870 2.1749870 2.1781273 2.1790431 2.1792648
-:EIG01116: 2.1794722 2.1794722 2.1808417 2.1808417 2.1809564
-:EIG01121: 2.1809564 2.1810993 2.1814298 2.1814298 2.1816077
-:EIG01126: 2.1817060 2.1817060 2.1817803 2.1825364 2.1825364
-:EIG01131: 2.1841585 2.1860496 2.1864954 2.1864954 2.1872348
-:EIG01136: 2.1873303 2.1904284 2.1904284 2.1905544 2.1906401
-:EIG01141: 2.1906401 2.1907151 2.1907151 2.1907596 2.1920035
-:EIG01146: 2.1920035 2.1926258 2.1929711 2.1949330 2.1954319
-
-:EIG01151: 2.1954319 2.1975113 2.1975113 2.1991590 2.2002784
-:EIG01156: 2.2036323 2.2036323 2.2061644 2.2061644 2.2097035
-:EIG01161: 2.2101691 2.2104096 2.2104096 2.2106845 2.2106845
-:EIG01166: 2.2107822 2.2119006 2.2119006 2.2119042 2.2123138
-:EIG01171: 2.2143216 2.2144652 2.2144652 2.2174195 2.2174195
-:EIG01176: 2.2187230 2.2187230 2.2189356 2.2211230 2.2211230
-:EIG01181: 2.2211811 2.2215110 2.2215110 2.2252768 2.2252768
-:EIG01186: 2.2342528 2.2403786 2.2404778 2.2404778 2.2407586
-:EIG01191: 2.2458719 2.2458719 2.2552656 2.2552656 2.2563485
-:EIG01196: 2.2581250 2.2581250 2.2602599 2.2628689 2.2628689
-
-:EIG01201: 2.2639281 2.2642070 2.2652705 2.2652705 2.2682122
-:EIG01206: 2.2684020 2.2686154 2.2686154 2.2727837 2.2727837
-:EIG01211: 2.2882422 2.2882422 2.2892314 2.2892314 2.2893124
-:EIG01216: 2.2919213 2.2922797 2.3020372 2.3020372 2.3030761
-:EIG01221: 2.3059355 2.3059355 2.3196810 2.3274501 2.3274501
-:EIG01226: 2.3360941 2.3375938 2.3375938 2.3400030 2.3400030
-:EIG01231: 2.3436294 2.3457724 2.3458189 2.3458189 2.3493371
-:EIG01236: 2.3503525 2.3503525 2.3526750 2.3531958 2.3531958
-:EIG01241: 2.3548537 2.3548537 2.3619771 2.3754464 2.3767795
-:EIG01246: 2.3767795 2.3776693 2.3776693 2.3784371 2.3794037
-
-:EIG01251: 2.3794037 2.3805143 2.3844629 2.3846120 2.3846120
-:EIG01256: 2.3862135 2.3862135 2.3896321 2.3904529 2.3956110
-:EIG01261: 2.3956110 2.3957523 2.3965977 2.3965977 2.3976294
-:EIG01266: 2.3976294 2.3997286 2.3998748 2.4004050 2.4004050
-:EIG01271: 2.4043377 2.4043377 2.4045231 2.4045231 2.4170214
-:EIG01276: 2.4175340 2.4177099 2.4177099 2.4180749 2.4185282
-:EIG01281: 2.4187854 2.4187854 2.4191738 2.4191738 2.4196178
-:EIG01286: 2.4196178 2.4200868 2.4205912 2.4205912 2.4239157
-:EIG01291: 2.4244372 2.4244372 2.4246992 2.4256743 2.4256743
-:EIG01296: 2.4287145 2.4287145 2.4325737 2.4351587 2.4360952
-
-:EIG01301: 2.4360952 2.4378777 2.4413147 2.4413147 2.4493543
-:EIG01306: 2.4493543 2.4500068 2.4507834 2.4507834 2.4535561
-:EIG01311: 2.4556922 2.4590179 2.4590179 2.4598675 2.4598675
-:EIG01316: 2.4600665 2.4612705 2.4612705 2.4675171 2.4676134
-:EIG01321: 2.4676134 2.4681109 2.4708625 2.4717302 2.4722079
-:EIG01326: 2.4722079 2.4752249 2.4752249 2.4754070 2.4760030
-:EIG01331: 2.4760779 2.4760779 2.4766901 2.4770484 2.4770484
-:EIG01336: 2.4774097 2.4776770 2.4776770 2.4798167 2.4798167
-:EIG01341: 2.4820495 2.4820495 2.4844395 2.4946992
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
- Insulator, EF-inconsistency corrected
-:GAP : 0.0241 Ry = 0.328 eV (provided you have a proper k-mesh)
- Bandranges (emin - emax) and occupancy:
-:BAN00088: 88 -0.626945 -0.560953 2.00000000
-:BAN00089: 89 -0.615359 -0.556972 2.00000000
-:BAN00090: 90 -0.609125 -0.555760 2.00000000
-:BAN00091: 91 -0.609125 -0.550804 2.00000000
-:BAN00092: 92 -0.548260 -0.530357 2.00000000
-:BAN00093: 93 -0.543947 -0.470947 2.00000000
-:BAN00094: 94 -0.538717 -0.470947 2.00000000
-:BAN00095: 95 -0.535173 -0.470378 2.00000000
-:BAN00096: 96 -0.499426 -0.459637 2.00000000
-:BAN00097: 97 -0.464397 -0.419485 2.00000000
-:BAN00098: 98 -0.374006 -0.354330 2.00000000
-:BAN00099: 99 -0.330248 -0.321822 0.00000000
-:BAN00100: 100 -0.325146 -0.321822 0.00000000
-:BAN00101: 101 -0.315356 -0.263090 0.00000000
-:BAN00102: 102 -0.262054 -0.229164 0.00000000
-:BAN00103: 103 -0.262054 -0.216164 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.3543299381
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.748492
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6310 1.0906 0.0235 0.0033 0.3637 0.4801 0.2467 0.0021 0.0054 0.0029 0.0013 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6310 -1.3732 1.0906 -0.8347 0.0235 -1.0335 0.0033 -1.0284
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.11188 -5.72053 5.60866 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 2.049796
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6579 1.3554 0.0320 0.0043 0.4791 0.4956 0.3806 0.0041 0.0100 0.0117 0.0024 0.0039
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6579 -1.4965 1.3554 -0.9345 0.0320 -0.9678 0.0043 -1.0419
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.40186 -0.23294 -2.23609 3.63797 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 2.031867
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6549 1.3396 0.0320 0.0043 0.4755 0.4930 0.3711 0.0039 0.0115 0.0117 0.0029 0.0029
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6549 -1.4929 1.3396 -0.9319 0.0320 -0.9910 0.0043 -1.0649
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.47467 -0.08509 -2.37178 3.84644 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 2.048280
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6573 1.3533 0.0324 0.0043 0.4916 0.4928 0.3690 0.0041 0.0117 0.0117 0.0029 0.0029
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6573 -1.4957 1.3533 -0.9341 0.0324 -0.9872 0.0043 -1.0624
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.06528 -0.09576 -2.11739 4.18268 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 2.052946
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6571 1.3581 0.0322 0.0043 0.3747 0.4907 0.4928 0.0097 0.0056 0.0029 0.0029 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6571 -1.4949 1.3581 -0.9306 0.0322 -0.9909 0.0043 -1.0654
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 3.97880 -1.93929 -2.03951 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 2.088667
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6616 1.3886 0.0331 0.0043 0.4027 0.4871 0.4989 0.0097 0.0056 0.0031 0.0029 0.0118
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6616 -1.4976 1.3886 -0.9248 0.0331 -0.9925 0.0043 -1.0673
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.05707 -1.22107 -1.83599 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 2.062853
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6592 1.3658 0.0328 0.0043 0.3750 0.4961 0.4949 0.0095 0.0056 0.0029 0.0029 0.0118
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6592 -1.4997 1.3658 -0.9360 0.0328 -0.9916 0.0043 -1.0623
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.11423 -2.09359 -2.02066 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 2.050914
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6580 1.3546 0.0331 0.0043 0.3677 0.4925 0.4949 0.0097 0.0056 0.0029 0.0033 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6580 -1.4968 1.3546 -0.9356 0.0331 -0.9794 0.0043 -1.0578
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.29123 -2.08201 -2.20922 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 2.054952
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6576 1.3598 0.0328 0.0043 0.3745 0.4933 0.4918 0.0097 0.0056 0.0029 0.0029 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6576 -1.4960 1.3598 -0.9313 0.0328 -0.9904 0.0043 -1.0658
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.01587 -2.04552 -1.97037 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 2.054198
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6580 1.3585 0.0328 0.0043 0.3715 0.4935 0.4935 0.0097 0.0056 0.0029 0.0029 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6580 -1.4962 1.3585 -0.9333 0.0328 -0.9875 0.0043 -1.0623
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.15513 -2.07563 -2.07949 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 2.051283
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6578 1.3552 0.0330 0.0043 0.3683 0.4933 0.4937 0.0097 0.0056 0.0029 0.0031 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6578 -1.4955 1.3552 -0.9338 0.0330 -0.9799 0.0043 -1.0578
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.26423 -2.12479 -2.13943 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 2.061763
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6578 1.3663 0.0326 0.0043 0.4935 0.4928 0.3799 0.0041 0.0117 0.0117 0.0029 0.0029
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6578 -1.4959 1.3663 -0.9288 0.0326 -0.9912 0.0043 -1.0664
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -1.93896 -0.03929 -1.90654 3.84549 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 2.072548
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6574 1.3776 0.0324 0.0043 0.3919 0.9856 0.0000 0.0041 0.0235 0.0054 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6574 -1.4942 1.3776 -0.9217 0.0324 -0.9896 0.0043 -1.0659
-:VZZ013: EFG INSIDE SPHERE 13 = 3.428606 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -213.403299782
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 249.370012004 0.000000000 0.000000000 -249.370012004
-
-:1S 001: 1S -19.954007302 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 18.866688373 -17.040865986 8.096963419 0.000000000
-
-:1S 002: 1S -19.992784549 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 14.084277597 12.843026012 5.781311120 0.000000000
-
-:1S 003: 1S -19.988709494 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 2.357389095 -1.060466429 -2.105396470 0.000000000
-
-:1S 004: 1S -19.988974263 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 1.519905371 0.000000000 0.000000000 1.519905371
-
-:1S 005: 1S -19.988101403 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 4.977478983 0.000000000 0.000000000 -4.977478983
-
-:1S 006: 1S -19.992019443 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 6.071364336 0.000000000 0.000000000 -6.071364336
-
-:1S 007: 1S -19.991361530 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 7.133108728 0.000000000 0.000000000 -7.133108728
-
-:1S 008: 1S -19.989187456 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 0.373415789 0.000000000 0.000000000 0.373415789
-
-:1S 009: 1S -19.988541673 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.421550811 0.000000000 0.000000000 -0.421550811
-
-:1S 010: 1S -19.988746479 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 1.642258276 0.000000000 0.000000000 -1.642258276
-
-:1S 011: 1S -19.987876759 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 3.537725334 -3.378785419 1.048479677 0.000000000
-
-:1S 012: 1S -19.988000435 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.985684011 Ry
-:CINT Core integral, Spin Up atom 1 1.99975810
-:CINT Core integral, Spin Up atom 2 1.99975496
-:CINT Core integral, Spin Up atom 3 1.99975504
-:CINT Core integral, Spin Up atom 4 1.99975489
-:CINT Core integral, Spin Up atom 5 1.99975489
-:CINT Core integral, Spin Up atom 6 1.99975470
-:CINT Core integral, Spin Up atom 7 1.99975478
-:CINT Core integral, Spin Up atom 8 1.99975485
-:CINT Core integral, Spin Up atom 9 1.99975486
-:CINT Core integral, Spin Up atom 10 1.99975485
-:CINT Core integral, Spin Up atom 11 1.99975485
-:CINT Core integral, Spin Up atom 12 1.99975483
-:CINT Core integral, Spin Up atom 13 1.99975482
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.578245 0.000000 122.686979 127.265224
-:RTO002: 2 4.726854 0.000000 122.641985 127.368839
-:RTO003: 3 4.707129 0.000000 122.643394 127.350523
-:RTO004: 4 4.723487 0.000000 122.641157 127.364644
-:RTO005: 5 4.722283 0.000000 122.641112 127.363395
-:RTO006: 6 4.756947 0.000000 122.638140 127.395087
-:RTO007: 7 4.735458 0.000000 122.639392 127.374849
-:RTO008: 8 4.726925 0.000000 122.640548 127.367473
-:RTO009: 9 4.723959 0.000000 122.640737 127.364696
-:RTO010: 10 4.726842 0.000000 122.640554 127.367396
-:RTO011: 11 4.726330 0.000000 122.640573 127.366903
-:RTO012: 12 4.725692 0.000000 122.640281 127.365973
-:RTO013: 13 4.722582 0.000000 122.640028 127.362611
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 96.2843184
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.7482511
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 4.0495509
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 4.0316212
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 4.0480343
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 4.0527007
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 4.0884219
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 4.0626077
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 4.0506695
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 4.0547081
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 4.0539529
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 4.0510367
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 4.0615158
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 4.0723025
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98800
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 102.8727408
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8062677
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9043125
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9020018
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9065032
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9064263
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9116925
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9099418
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9078058
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9072311
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9076522
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9077496
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9079865
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9081344
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2257520
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2771127
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.2669862
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.2746297
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.2785803
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.3015516
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.2826318
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.2752997
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.2794195
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.2781386
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.2757215
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.2842687
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.2935102
-
-:DIS : CHARGE DISTANCE ( 0.3015516 for atom 6 spin 1) 0.2755669
-:BIG check (qbig,qrms,qtot) 0.101D+00 0.195D+00 0.276D+00
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 1 6739 6695
-:PLANE: INTERSTITIAL TOTAL 5.54868 DISTAN 3.075E+01 %
-:CHARG: CLM CHARGE /ATOM 10.34460 DISTAN 4.733E+00 %
- Step History
- 1 3.5000E-02 1.0000E+00 1.0000E+00 0.0000E+00
-:MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.088 Expand 2.500
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 102.2588711
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.7991800
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9180038
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9141402
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9197866
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9202004
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9282417
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9243450
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9212761
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9210754
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9214483
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9212239
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9224646
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9237854
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3715.28167041
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 448.869 0.000 0.000 448.869 partial forces
-:FOR002: 2.ATOM 34.089 30.290 -15.639 0.000 partial forces
-:FOR003: 3.ATOM 25.641 -23.472 -10.322 0.000 partial forces
-:FOR004: 4.ATOM 4.127 1.959 3.633 0.000 partial forces
-:FOR005: 5.ATOM 2.799 0.000 0.000 -2.799 partial forces
-:FOR006: 6.ATOM 10.573 0.000 0.000 10.573 partial forces
-:FOR007: 7.ATOM 11.352 0.000 0.000 11.352 partial forces
-:FOR008: 8.ATOM 12.823 0.000 0.000 12.823 partial forces
-:FOR009: 9.ATOM 0.578 0.000 0.000 -0.578 partial forces
-:FOR010: 10.ATOM 0.838 0.000 0.000 0.838 partial forces
-:FOR011: 11.ATOM 3.033 0.000 0.000 3.033 partial forces
-:FOR012: 12.ATOM 6.373 6.137 -1.720 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM 224.435 -388.732 0.000 partial forces
-:FCA002: 2.ATOM 30.290 -15.639 0.000 partial forces
-:FCA003: 3.ATOM -23.472 -10.322 0.000 partial forces
-:FCA004: 4.ATOM 1.959 3.633 0.000 partial forces
-:FCA005: 5.ATOM -1.400 -2.424 0.000 partial forces
-:FCA006: 6.ATOM 5.287 9.157 0.000 partial forces
-:FCA007: 7.ATOM 11.352 0.000 0.000 partial forces
-:FCA008: 8.ATOM 6.411 11.105 0.000 partial forces
-:FCA009: 9.ATOM -0.578 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.419 0.726 0.000 partial forces
-:FCA011: 11.ATOM 3.033 0.000 0.000 partial forces
-:FCA012: 12.ATOM 6.137 -1.720 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM 259.154889542 -259.154889542 0.000000000 partial forces
-:FGL002: 2.ATOM 34.975853712 1.849395987 0.000000000 partial forces
-:FGL003: 3.ATOM -27.103306223 -23.873437808 0.000000000 partial forces
-:FGL004: 4.ATOM 2.261861244 4.763820730 0.000000000 partial forces
-:FGL005: 5.ATOM -1.616078271 -3.232156542 0.000000000 partial forces
-:FGL006: 6.ATOM 6.104600481 12.209200962 0.000000000 partial forces
-:FGL007: 7.ATOM 13.107588711 6.553794355 0.000000000 partial forces
-:FGL008: 8.ATOM 7.403294288 14.806588576 0.000000000 partial forces
-:FGL009: 9.ATOM -0.667309114 -0.333654557 0.000000000 partial forces
-:FGL010: 10.ATOM 0.484055231 0.968110461 0.000000000 partial forces
-:FGL011: 11.ATOM 3.502570997 1.751285499 0.000000000 partial forces
-:FGL012: 12.ATOM 7.086358905 1.823557054 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE003: 3. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.13280E+01
-:EFG001: EFG = -1.08914 *10**21 V / m**2
- V20 TOT/SRF= 0.37822 -0.22236
- V22 TOT/SRF= -0.87078 -1.58201
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.08914 0.00000 0.00000 -1.08914 0.00000 0.00000
- 0.00000 0.65242 0.00000 0.00000 0.65242 0.00000
- 0.00000 0.00000 0.43673 0.00000 0.00000 0.43673
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.19804
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.13901E+01
-:EFG002: EFG = -1.15639 *10**21 V / m**2
- V20 TOT/SRF= -1.00146 -1.74920
- V22 TOT/SRF= -0.04802 -0.12743
- V22M TOT/SRF= -0.05386 -0.03620
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.53017 -0.05386 0.00000 0.50603 0.00000 0.00000
- -0.05386 0.62622 0.00000 0.00000 0.65035 0.00000
- 0.00000 0.00000 -1.15639 0.00000 0.00000 -1.15639
-
- MAIN DIRECTIONS OF THE EFG 1.0000 -0.4481 0.0000
- 0.4481 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 24.1
-
-:ETA002: ASYMM. ETA = 0.12480
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.13756E+01
-:EFG003: EFG = -1.09416 *10**21 V / m**2
- V20 TOT/SRF= -0.94757 -1.71421
- V22 TOT/SRF= -0.00358 -0.06532
- V22M TOT/SRF= 0.00495 0.02043
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.54350 0.00495 0.00000 0.54097 0.00000 0.00000
- 0.00495 0.55066 0.00000 0.00000 0.55319 0.00000
- 0.00000 0.00000 -1.09416 0.00000 0.00000 -1.09416
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5104 0.0000
- -0.5104 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 27.0
-
-:ETA003: ASYMM. ETA = 0.01117
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.13733E+01
-:EFG004: EFG = -1.07935 *10**21 V / m**2
- V20 TOT/SRF= -0.93474 -1.73707
- V22 TOT/SRF= -0.00674 -0.01335
- V22M TOT/SRF= 0.00246 0.01569
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.53293 0.00246 0.00000 0.53250 0.00000 0.00000
- 0.00246 0.54641 0.00000 0.00000 0.54685 0.00000
- 0.00000 0.00000 -1.07935 0.00000 0.00000 -1.07935
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.1768 0.0000
- -0.1768 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 10.0
-
-:ETA004: ASYMM. ETA = 0.01329
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.13712E+01
-:EFG005: EFG = -1.10555 *10**21 V / m**2
- V20 TOT/SRF= 0.48020 0.87667
- V22 TOT/SRF= -0.82830 -1.49957
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.10555 0.00000 0.00000 -1.10555 0.00000 0.00000
- 0.00000 0.55106 0.00000 0.00000 0.55106 0.00000
- 0.00000 0.00000 0.55448 0.00000 0.00000 0.55448
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.00309
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.13837E+01
-:EFG006: EFG = -1.25177 *10**21 V / m**2
- V20 TOT/SRF= 0.54735 0.93225
- V22 TOT/SRF= -0.93576 -1.52090
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.25177 0.00000 0.00000 -1.25177 0.00000 0.00000
- 0.00000 0.61975 0.00000 0.00000 0.61975 0.00000
- 0.00000 0.00000 0.63202 0.00000 0.00000 0.63202
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.00980
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.13795E+01
-:EFG007: EFG = -1.11495 *10**21 V / m**2
- V20 TOT/SRF= 0.47430 0.86312
- V22 TOT/SRF= -0.84112 -1.53556
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11495 0.00000 0.00000 -1.11495 0.00000 0.00000
- 0.00000 0.56728 0.00000 0.00000 0.56728 0.00000
- 0.00000 0.00000 0.54768 0.00000 0.00000 0.54768
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01758
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.13727E+01
-:EFG008: EFG = -1.07397 *10**21 V / m**2
- V20 TOT/SRF= 0.47711 0.89741
- V22 TOT/SRF= -0.79851 -1.49449
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.07397 0.00000 0.00000 -1.07397 0.00000 0.00000
- 0.00000 0.52305 0.00000 0.00000 0.52305 0.00000
- 0.00000 0.00000 0.55092 0.00000 0.00000 0.55092
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.02596
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.13719E+01
-:EFG009: EFG = -1.10342 *10**21 V / m**2
- V20 TOT/SRF= 0.47777 0.86678
- V22 TOT/SRF= -0.82758 -1.51008
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.10342 0.00000 0.00000 -1.10342 0.00000 0.00000
- 0.00000 0.55174 0.00000 0.00000 0.55174 0.00000
- 0.00000 0.00000 0.55168 0.00000 0.00000 0.55168
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.00006
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.13720E+01
-:EFG010: EFG = -1.09291 *10**21 V / m**2
- V20 TOT/SRF= 0.47319 0.87212
- V22 TOT/SRF= -0.81972 -1.50956
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.09291 0.00000 0.00000 -1.09291 0.00000 0.00000
- 0.00000 0.54652 0.00000 0.00000 0.54652 0.00000
- 0.00000 0.00000 0.54639 0.00000 0.00000 0.54639
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00011
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.13682E+01
-:EFG011: EFG = -1.07558 *10**21 V / m**2
- V20 TOT/SRF= 0.46297 0.86782
- V22 TOT/SRF= -0.80829 -1.51003
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.07558 0.00000 0.00000 -1.07558 0.00000 0.00000
- 0.00000 0.54099 0.00000 0.00000 0.54099 0.00000
- 0.00000 0.00000 0.53459 0.00000 0.00000 0.53459
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.00595
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.13702E+01
-:EFG012: EFG = -1.13264 *10**21 V / m**2
- V20 TOT/SRF= -0.98089 -1.74714
- V22 TOT/SRF= 0.00451 0.00883
- V22M TOT/SRF= 0.00581 0.01206
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.57083 0.00581 0.00000 0.57367 0.00000 0.00000
- 0.00581 0.56181 0.00000 0.00000 0.55897 0.00000
- 0.00000 0.00000 -1.13264 0.00000 0.00000 -1.13264
-
- MAIN DIRECTIONS OF THE EFG 1.0000 -0.4895 0.0000
- 0.4895 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 26.1
-
-:ETA012: ASYMM. ETA = 0.01298
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.13640E+01
-:EFG013: EFG = -1.19097 *10**21 V / m**2
- V20 TOT/SRF= -1.03141 -1.74980
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.59548 0.00000 0.00000 0.59548 0.00000 0.00000
- 0.00000 0.59548 0.00000 0.00000 0.59548 0.00000
- 0.00000 0.00000 -1.19097 0.00000 0.00000 -1.19097
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 515.656262306 0.000000000 0.000000000 515.656262306
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 91.927117821 70.713082170 -58.738871295 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 24.487437349 -14.937102285 -19.404060483 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 8.081507650 7.392641577 -3.264906801 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 4.291467817 0.000000000 0.000000000 -4.291467817
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.961623634 0.000000000 0.000000000 48.961623634
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 28.044070567 0.000000000 0.000000000 28.044070567
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 22.084378597 0.000000000 0.000000000 22.084378597
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 4.405594951 0.000000000 0.000000000 4.405594951
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 3.593565397 0.000000000 0.000000000 3.593565397
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 9.388411989 0.000000000 0.000000000 9.388411989
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 13.801534953 13.370982884 3.420406961 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3081212E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3081212E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685448E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4685448E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6002813E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6002813E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6387620E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6387620E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4324139E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4324139E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4019414E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4019414E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5907606E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5907606E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.4417988E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.4417988E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.5992915E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.5992915E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.4581303E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.4581303E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.5855700E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.5855700E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.5266388E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.5266388E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.4436490E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.4436490E-03
-:DEN : DENSITY INTEGRAL = -1552.66172334 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.01681 0.14831
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -4.21965 -3.01681 -1.20283 v5,v5c,v5x 0.10693 0.14831 -0.04139
-:VZERY:v0,v0c,v0x -0.18088 0.00000 -0.18088 v5,v5c,v5x -0.18088 0.00000 -0.18088
-:VZERX:v0,v0c,v0x -0.28332 -0.08803 -0.19528 v5,v5c,v5x -0.12760 0.04589 -0.17349
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.3730
- APW+lo
-:E1_0001: E( 1)= -0.8350
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.4960
- APW+lo
-:E1_0002: E( 1)= -0.9340
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.4930
- APW+lo
-:E1_0003: E( 1)= -0.9320
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.4960
- APW+lo
-:E1_0004: E( 1)= -0.9340
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.4950
- APW+lo
-:E1_0005: E( 1)= -0.9310
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.4980
- APW+lo
-:E1_0006: E( 1)= -0.9250
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.5000
- APW+lo
-:E1_0007: E( 1)= -0.9360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.4970
- APW+lo
-:E1_0008: E( 1)= -0.9360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.4960
- APW+lo
-:E1_0009: E( 1)= -0.9310
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.4960
- APW+lo
-:E1_0010: E( 1)= -0.9330
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.4960
- APW+lo
-:E1_0011: E( 1)= -0.9340
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.4960
- APW+lo
-:E1_0012: E( 1)= -0.9290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.5543
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.4940
- APW+lo
-:E1_0013: E( 1)= -0.9220
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.8430537 -1.7808202 -1.7808202 -1.7776171 -1.7776171
-:EIG00006: -1.7755685 -1.7461101 -1.6463621 -1.6463621 -1.6425962
-:EIG00011: -1.6392911 -1.6392911 -1.6135760 -1.5805621 -1.5786388
-:EIG00016: -1.5786388 -1.5721122 -1.5721122 -1.5126038 -1.4235821
-:EIG00021: -1.4212242 -1.4212242 -1.4186391 -1.4186391 -1.3774789
-:EIG00026: -1.3457540 -1.3456682 -1.3456682 -1.3255436 -1.3255436
-:EIG00031: -1.2833711 -1.2513480 -1.2494254 -1.2494254 -1.2256040
-:EIG00036: -1.2256040 -1.1432607 -1.0781941 -1.0779646 -1.0779646
-:EIG00041: -1.0726229 -1.0726229 -1.0620984 -1.0595448 -1.0569230
-:EIG00046: -1.0569230 -1.0213791 -1.0213791 -0.9679401 -0.9571477
-
-:EIG00051: -0.9521892 -0.9521892 -0.9263542 -0.9263542 -0.9067830
-:EIG00056: -0.8898218 -0.8735624 -0.8729686 -0.8729686 -0.8693676
-:EIG00061: -0.8693676 -0.8686796 -0.8679859 -0.8649897 -0.8649897
-:EIG00066: -0.8137142 -0.8137142 -0.8095500 -0.8095500 -0.8074808
-:EIG00071: -0.7862898 -0.7862898 -0.7796306 -0.7506035 -0.7443561
-:EIG00076: -0.7443561 -0.7388275 -0.6585720 -0.6585720 -0.6554351
-:EIG00081: -0.6543924 -0.6543924 -0.6495983 -0.6417862 -0.6417862
-:EIG00086: -0.6280853 -0.5910605 -0.5908234 -0.5908234 -0.5887281
-:EIG00091: -0.5887281 -0.5284939 -0.4470650 -0.4453639 -0.4453639
-:EIG00096: -0.4426171 -0.4426171 -0.3580964 -0.3332251 -0.3332251
-
-:EIG00101: -0.2396458 -0.2355399 -0.2355399 -0.2262741 -0.2262741
-:EIG00106: -0.1704853 -0.0959708 -0.0959708 -0.0907281 -0.0814207
-:EIG00111: -0.0814207 -0.0276738 0.0277847 0.0322183 0.0322183
-:EIG00116: 0.0349258 0.0420149 0.0420149 0.1103358 0.1252445
-:EIG00121: 0.1252445 0.1272260 0.1272260 0.1285689 0.1343114
-:EIG00126: 0.1355703 0.1716781 0.1717946 0.1717946 0.1766864
-:EIG00131: 0.1768744 0.1768744 0.1973842 0.2018936 0.2048583
-:EIG00136: 0.2048583 0.2064667 0.2064667 0.2070082 0.2153870
-:EIG00141: 0.2278291 0.2289907 0.2289907 0.2301647 0.2301647
-:EIG00146: 0.2309334 0.2322703 0.2331051 0.2331051 0.2342862
-
-:EIG00151: 0.2350935 0.2350935 0.2661552 0.2763975 0.2763975
-:EIG00156: 0.2944620 0.2944620 0.2956246 0.2956246 0.2958312
-:EIG00161: 0.2985432 0.3105281 0.3105281 0.3114518 0.3114518
-:EIG00166: 0.3117868 0.3122682 0.3122682 0.3137495 0.3144098
-:EIG00171: 0.3144098 0.3203864 0.3269877 0.3269877 0.3276162
-:EIG00176: 0.3276162 0.3281298 0.3332287 0.3545821 0.3908868
-:EIG00181: 0.3914489 0.3914489 0.3915391 0.3917821 0.3917821
-:EIG00186: 0.3953221 0.4046997 0.4050454 0.4050454 0.4065348
-:EIG00191: 0.4065348 0.4175784 0.4225838 0.4251295 0.4253984
-:EIG00196: 0.4253984 0.4257887 0.4257887 0.4264374 0.4295146
-
-:EIG00201: 0.4295146 0.4313840 0.4313840 0.4317547 0.4345196
-:EIG00206: 0.4442795 0.4490128 0.4490128 0.4499952 0.4499952
-:EIG00211: 0.4507020 0.4536837 0.4536837 0.4558865 0.4583204
-:EIG00216: 0.4583204 0.4719795 0.4847181 0.4847181 0.4848064
-:EIG00221: 0.4851344 0.4851344 0.4871369 0.4895329 0.4895329
-:EIG00226: 0.4898393 0.4898628 0.4898628 0.4904140 0.4904140
-:EIG00231: 0.4911700 0.4911700 0.4917114 0.4947523 0.4977281
-:EIG00236: 0.5027638 0.5064929 0.5064929 0.5105197 0.5121921
-:EIG00241: 0.5121921 0.5168645 0.5183558 0.5183558 0.5195276
-:EIG00246: 0.5195276 0.5197564 0.5223206 0.5224916 0.5232255
-
-:EIG00251: 0.5232255 0.5238086 0.5238086 0.5238991 0.5251259
-:EIG00256: 0.5256264 0.5256264 0.5512268 0.5604061 0.5644615
-:EIG00261: 0.5644615 0.5676308 0.5725263 0.5725263 0.5807397
-:EIG00266: 0.5825741 0.5825741 0.5829522 0.5830086 0.5830086
-:EIG00271: 0.5934878 0.6100297 0.6100297 0.6147622 0.6148439
-:EIG00276: 0.6148439 0.6159500 0.6159500 0.6166648 0.6206191
-:EIG00281: 0.6241683 0.6251097 0.6251564 0.6251564 0.6268287
-:EIG00286: 0.6268287 0.6420257 0.6433997 0.6433997 0.6523019
-:EIG00291: 0.6541206 0.6561659 0.6561659 0.6595362 0.6595362
-:EIG00296: 0.6604464 0.6604464 0.6611301 0.6648537 0.6648832
-
-:EIG00301: 0.6648832 0.6676151 0.6676151 0.6706647 0.6800936
-:EIG00306: 0.6800936 0.6807762 0.6807762 0.6810893 0.6828428
-:EIG00311: 0.6846654 0.6846654 0.6885942 0.7099615 0.7182428
-:EIG00316: 0.7182428 0.7187487 0.7187487 0.7196143 0.7235749
-:EIG00321: 0.7235749 0.7241698 0.7243732 0.7243732 0.7254149
-:EIG00326: 0.7277980 0.7277980 0.7682422 0.7739701 0.7745276
-:EIG00331: 0.7745276 0.7760662 0.7760662 0.7783175 0.7815283
-:EIG00336: 0.7815809 0.7815809 0.7829411 0.7829411 0.7861992
-:EIG00341: 0.7876611 0.7882406 0.7882406 0.7952524 0.7952524
-:EIG00346: 0.8006257 0.8063259 0.8063259 0.8067292 0.8116519
-
-:EIG00351: 0.8116519 0.8118341 0.8121498 0.8123189 0.8123189
-:EIG00356: 0.8136991 0.8136991 0.8137101 0.8139350 0.8139350
-:EIG00361: 0.8141003 0.8240927 0.8241233 0.8242389 0.8242389
-:EIG00366: 0.8251275 0.8251275 0.8303852 0.8303852 0.8317878
-:EIG00371: 0.8459791 0.8542633 0.8732516 0.8732516 0.8739463
-:EIG00376: 0.8760831 0.8760831 0.8766210 0.8766210 0.8766464
-:EIG00381: 0.8769064 0.8773422 0.8773422 0.8775197 0.8801385
-:EIG00386: 0.8801385 0.8836614 0.8836614 0.8923453 0.8929453
-:EIG00391: 0.8930720 0.8930720 0.8972472 0.8972472 0.9057199
-:EIG00396: 0.9057199 0.9059106 0.9081690 0.9081690 0.9102548
-
-:EIG00401: 0.9132441 0.9135539 0.9137536 0.9137536 0.9143618
-:EIG00406: 0.9146125 0.9146125 0.9168407 0.9182820 0.9261456
-:EIG00411: 0.9261456 0.9271601 0.9271601 0.9272262 0.9277456
-:EIG00416: 0.9277456 0.9280568 0.9293037 0.9368190 0.9368190
-:EIG00421: 0.9547458 0.9615639 0.9615639 0.9621295 0.9621295
-:EIG00426: 0.9621594 0.9636658 0.9636658 0.9653398 0.9688851
-:EIG00431: 0.9688851 0.9901394 0.9957525 0.9967014 0.9967014
-:EIG00436: 0.9970668 0.9970668 0.9975472 0.9997561 1.0050366
-:EIG00441: 1.0050366 1.0052888 1.0054736 1.0054736 1.0079719
-:EIG00446: 1.0079719 1.0091289 1.0091289 1.0095099 1.0097883
-
-:EIG00451: 1.0104351 1.0104351 1.0139941 1.0174661 1.0197788
-:EIG00456: 1.0267917 1.0268686 1.0268686 1.0276464 1.0276464
-:EIG00461: 1.0298192 1.0298192 1.0325031 1.0353438 1.0357266
-:EIG00466: 1.0357266 1.0362203 1.0362203 1.0390596 1.0441653
-:EIG00471: 1.0441653 1.0445702 1.0453909 1.0453909 1.0585635
-:EIG00476: 1.0585635 1.0592971 1.0603000 1.0603000 1.0621417
-:EIG00481: 1.0633433 1.0653938 1.0673259 1.0675781 1.0675781
-:EIG00486: 1.0689045 1.0689045 1.0722141 1.0722141 1.0942657
-:EIG00491: 1.0942657 1.0980058 1.0984167 1.0990059 1.0990059
-:EIG00496: 1.1012570 1.1234862 1.1255084 1.1255084 1.1258218
-
-:EIG00501: 1.1277854 1.1277854 1.1388366 1.1450260 1.1450260
-:EIG00506: 1.1533568 1.1535437 1.1535437 1.1543728 1.1543728
-:EIG00511: 1.1595911 1.1595911 1.1597894 1.1638712 1.1746697
-:EIG00516: 1.1748617 1.1748617 1.1775106 1.1804540 1.1846333
-:EIG00521: 1.1846333 1.1873876 1.1873876 1.1883489 1.1892876
-:EIG00526: 1.1892876 1.1937177 1.2192844 1.2192844 1.2210588
-:EIG00531: 1.2219920 1.2219920 1.2221298 1.2221298 1.2223186
-:EIG00536: 1.2223819 1.2223819 1.2225000 1.2227121 1.2227121
-:EIG00541: 1.2234974 1.2249521 1.2283235 1.2283235 1.2319897
-:EIG00546: 1.2335093 1.2371078 1.2373940 1.2373940 1.2381174
-
-:EIG00551: 1.2381174 1.2405802 1.2420156 1.2420156 1.2423555
-:EIG00556: 1.2427776 1.2427776 1.2430313 1.2430313 1.2639531
-:EIG00561: 1.2700932 1.2714277 1.2714277 1.2783734 1.2783734
-:EIG00566: 1.2784427 1.2895854 1.2911072 1.2911072 1.2915494
-:EIG00571: 1.2980295 1.2980295 1.2993523 1.3041259 1.3042840
-:EIG00576: 1.3042840 1.3044598 1.3044598 1.3044922 1.3051804
-:EIG00581: 1.3053694 1.3053694 1.3067046 1.3085800 1.3085800
-:EIG00586: 1.3098391 1.3116297 1.3116297 1.3140743 1.3142458
-:EIG00591: 1.3142458 1.3143689 1.3143689 1.3143835 1.3144464
-:EIG00596: 1.3205103 1.3205103 1.3214043 1.3216144 1.3216144
-
-:EIG00601: 1.3217383 1.3230861 1.3230861 1.3240713 1.3246322
-:EIG00606: 1.3257119 1.3264397 1.3264397 1.3294531 1.3311022
-:EIG00611: 1.3311022 1.3404279 1.3404279 1.3405729 1.3405729
-:EIG00616: 1.3407095 1.3480926 1.3480926 1.3481487 1.3481487
-:EIG00621: 1.3528339 1.3528339 1.3534537 1.3581402 1.3591530
-:EIG00626: 1.3591530 1.3642843 1.3666967 1.3771482 1.3790658
-:EIG00631: 1.3790658 1.3803478 1.3804932 1.3804932 1.3805004
-:EIG00636: 1.3808938 1.3808938 1.3819604 1.3819604 1.3835972
-:EIG00641: 1.3835972 1.3836100 1.3922950 1.3922950 1.3958727
-:EIG00646: 1.3970060 1.3972555 1.3974880 1.3974880 1.3996103
-
-:EIG00651: 1.3996103 1.4001734 1.4001734 1.4002829 1.4006780
-:EIG00656: 1.4006780 1.4008692 1.4039507 1.4041743 1.4041743
-:EIG00661: 1.4044126 1.4044126 1.4091521 1.4094478 1.4094478
-:EIG00666: 1.4100668 1.4144411 1.4144411 1.4157652 1.4235212
-:EIG00671: 1.4434485 1.4448199 1.4448199 1.4484592 1.4484592
-:EIG00676: 1.4485723 1.4491431 1.4491431 1.4527976 1.4551818
-:EIG00681: 1.4585186 1.4585186 1.4586648 1.4587589 1.4587589
-:EIG00686: 1.4634275 1.4634275 1.4690034 1.4733898 1.4733898
-:EIG00691: 1.4759022 1.4759022 1.4764791 1.4764791 1.4766758
-:EIG00696: 1.4768926 1.4770788 1.4776851 1.4776851 1.4778353
-
-:EIG00701: 1.4778353 1.4811866 1.4840712 1.4936717 1.4936717
-:EIG00706: 1.4959165 1.4960552 1.4960552 1.4964292 1.4964292
-:EIG00711: 1.4969882 1.4995108 1.4995108 1.5004252 1.5015381
-:EIG00716: 1.5015476 1.5015476 1.5024907 1.5024907 1.5031516
-:EIG00721: 1.5044996 1.5090959 1.5097505 1.5097505 1.5100002
-:EIG00726: 1.5104381 1.5104381 1.5123218 1.5123354 1.5123354
-:EIG00731: 1.5125996 1.5125996 1.5126115 1.5139110 1.5143250
-:EIG00736: 1.5143250 1.5190538 1.5190538 1.5200020 1.5212857
-:EIG00741: 1.5212857 1.5265332 1.5315221 1.5394217 1.5462408
-:EIG00746: 1.5462408 1.5610960 1.5616833 1.5621754 1.5621754
-
-:EIG00751: 1.5631169 1.5631169 1.5652024 1.5784069 1.5784069
-:EIG00756: 1.5825200 1.5825200 1.5829992 1.5847011 1.5847011
-:EIG00761: 1.5866312 1.5866312 1.5879579 1.5895236 1.5901253
-:EIG00766: 1.5901253 1.5901899 1.5943011 1.5943011 1.5985312
-:EIG00771: 1.5993371 1.6046819 1.6046819 1.6054918 1.6054918
-:EIG00776: 1.6065811 1.6081778 1.6081778 1.6083219 1.6089559
-:EIG00781: 1.6089559 1.6159691 1.6226919 1.6226919 1.6271612
-:EIG00786: 1.6294577 1.6299906 1.6299906 1.6324552 1.6350948
-:EIG00791: 1.6350948 1.6375167 1.6375167 1.6386326 1.6404886
-:EIG00796: 1.6405487 1.6405487 1.6451890 1.6451890 1.6479767
-
-:EIG00801: 1.6482402 1.6482402 1.6493163 1.6494737 1.6494737
-:EIG00806: 1.6556714 1.6606529 1.6610049 1.6611236 1.6611236
-:EIG00811: 1.6628173 1.6628173 1.6634364 1.6634364 1.6635440
-:EIG00816: 1.6648567 1.6648567 1.6693848 1.6835467 1.6859641
-:EIG00821: 1.6966436 1.6966436 1.6973145 1.6973145 1.6976341
-:EIG00826: 1.7028462 1.7065448 1.7065448 1.7114978 1.7114978
-:EIG00831: 1.7118394 1.7124716 1.7124716 1.7135332 1.7279825
-:EIG00836: 1.7280515 1.7280515 1.7295015 1.7295015 1.7302545
-:EIG00841: 1.7315216 1.7315216 1.7319935 1.7325099 1.7325099
-:EIG00846: 1.7352504 1.7368421 1.7368421 1.7408502 1.7543987
-
-:EIG00851: 1.7567634 1.7567634 1.7571353 1.7581276 1.7581276
-:EIG00856: 1.7595546 1.7622145 1.7622145 1.7631668 1.7631668
-:EIG00861: 1.7632973 1.7641558 1.7641558 1.7648602 1.7654796
-:EIG00866: 1.7654796 1.7725505 1.7904157 1.7913855 1.7913855
-:EIG00871: 1.7915737 1.7915737 1.7927538 1.7927538 1.7932983
-:EIG00876: 1.7932983 1.7933009 1.7933422 1.7937773 1.7957413
-:EIG00881: 1.7967043 1.7967043 1.7973945 1.7973945 1.7992293
-:EIG00886: 1.8004774 1.8004774 1.8018563 1.8118579 1.8118579
-:EIG00891: 1.8118741 1.8133736 1.8185782 1.8185782 1.8296331
-:EIG00896: 1.8296331 1.8313217 1.8319658 1.8319658 1.8322113
-
-:EIG00901: 1.8322113 1.8348104 1.8348104 1.8352183 1.8360802
-:EIG00906: 1.8396087 1.8399565 1.8399565 1.8405122 1.8405122
-:EIG00911: 1.8532180 1.8532561 1.8568482 1.8568482 1.8580013
-:EIG00916: 1.8641815 1.8641815 1.8868062 1.8868062 1.8879349
-:EIG00921: 1.8896452 1.8896452 1.8912619 1.8956883 1.9014968
-:EIG00926: 1.9014968 1.9020247 1.9036188 1.9036188 1.9045556
-:EIG00931: 1.9082145 1.9083300 1.9083300 1.9084757 1.9084757
-:EIG00936: 1.9101698 1.9105435 1.9112128 1.9112128 1.9128640
-:EIG00941: 1.9128640 1.9147527 1.9234684 1.9269915 1.9269915
-:EIG00946: 1.9276387 1.9276387 1.9282435 1.9326793 1.9394910
-
-:EIG00951: 1.9394910 1.9402167 1.9403478 1.9403478 1.9462017
-:EIG00956: 1.9462017 1.9467683 1.9471781 1.9471781 1.9524091
-:EIG00961: 1.9547785 1.9571893 1.9571893 1.9578349 1.9582646
-:EIG00966: 1.9582646 1.9633091 1.9674222 1.9674222 1.9687255
-:EIG00971: 1.9691005 1.9694626 1.9694626 1.9708706 1.9708706
-:EIG00976: 1.9740936 1.9740936 1.9757565 1.9758723 1.9803192
-:EIG00981: 1.9803192 1.9809805 1.9810304 1.9810304 1.9817074
-:EIG00986: 1.9817074 1.9835622 1.9837860 1.9837860 1.9837896
-:EIG00991: 1.9838007 1.9845530 1.9845530 1.9848369 1.9848369
-:EIG00996: 1.9848426 1.9856576 1.9856576 1.9876700 1.9876700
-
-:EIG01001: 1.9877569 1.9877569 1.9880675 1.9882666 1.9893367
-:EIG01006: 1.9897677 1.9897677 2.0012950 2.0022026 2.0144748
-:EIG01011: 2.0144748 2.0153094 2.0163047 2.0176755 2.0176755
-:EIG01016: 2.0178093 2.0178093 2.0185397 2.0195766 2.0237562
-:EIG01021: 2.0237562 2.0251415 2.0251415 2.0254800 2.0315513
-:EIG01026: 2.0315513 2.0333450 2.0343626 2.0343626 2.0348705
-:EIG01031: 2.0349877 2.0349877 2.0589265 2.0589265 2.0622652
-:EIG01036: 2.0622652 2.0634941 2.0638525 2.0644873 2.0644873
-:EIG01041: 2.0699929 2.0699929 2.0719510 2.0719510 2.0721183
-:EIG01046: 2.0744707 2.0751521 2.0751521 2.0752896 2.0754114
-
-:EIG01051: 2.0754114 2.0761719 2.0785871 2.0792877 2.0794813
-:EIG01056: 2.0794813 2.0798767 2.0800392 2.0800392 2.0802745
-:EIG01061: 2.0802745 2.0822520 2.0896921 2.0896921 2.0939810
-:EIG01066: 2.0939810 2.0958821 2.0963262 2.0967199 2.0967199
-:EIG01071: 2.1004840 2.1079814 2.1079814 2.1091386 2.1091386
-:EIG01076: 2.1097136 2.1168718 2.1171123 2.1171123 2.1171931
-:EIG01081: 2.1181909 2.1181909 2.1187960 2.1191345 2.1191345
-:EIG01086: 2.1197926 2.1197926 2.1204302 2.1319324 2.1457796
-:EIG01091: 2.1513030 2.1540296 2.1540296 2.1599162 2.1649757
-:EIG01096: 2.1649757 2.1651911 2.1651911 2.1664937 2.1674093
-
-:EIG01101: 2.1674093 2.1689446 2.1689446 2.1696782 2.1696782
-:EIG01106: 2.1703231 2.1716139 2.1723509 2.1723509 2.1734245
-:EIG01111: 2.1752145 2.1752145 2.1776094 2.1777166 2.1778868
-:EIG01116: 2.1779779 2.1779779 2.1790767 2.1791555 2.1791555
-:EIG01121: 2.1792360 2.1793475 2.1793475 2.1796195 2.1796195
-:EIG01126: 2.1796234 2.1796234 2.1797752 2.1805044 2.1805044
-:EIG01131: 2.1851828 2.1852941 2.1896153 2.1896153 2.1896607
-:EIG01136: 2.1898616 2.1898616 2.1900189 2.1901135 2.1901135
-:EIG01141: 2.1901934 2.1922132 2.1922132 2.1930790 2.1935277
-:EIG01146: 2.1935277 2.1935371 2.1940714 2.1956620 2.1959345
-
-:EIG01151: 2.1959345 2.1970186 2.1970186 2.1988729 2.1997840
-:EIG01156: 2.2032659 2.2032659 2.2081578 2.2081578 2.2097481
-:EIG01161: 2.2100423 2.2100423 2.2106730 2.2106730 2.2109557
-:EIG01166: 2.2109557 2.2109676 2.2112616 2.2114433 2.2118953
-:EIG01171: 2.2142157 2.2142635 2.2142635 2.2179684 2.2179684
-:EIG01176: 2.2199544 2.2208512 2.2208512 2.2214119 2.2214119
-:EIG01181: 2.2225549 2.2225549 2.2231339 2.2245728 2.2245728
-:EIG01186: 2.2323351 2.2389903 2.2399176 2.2399977 2.2399977
-:EIG01191: 2.2441898 2.2441898 2.2553058 2.2553058 2.2564970
-:EIG01196: 2.2570472 2.2570472 2.2590863 2.2614628 2.2614628
-
-:EIG01201: 2.2625151 2.2627621 2.2635960 2.2635960 2.2670990
-:EIG01206: 2.2673562 2.2674472 2.2674472 2.2710687 2.2710687
-:EIG01211: 2.2872794 2.2872794 2.2880258 2.2880258 2.2880477
-:EIG01216: 2.2908643 2.2914498 2.3027500 2.3027500 2.3035021
-:EIG01221: 2.3064930 2.3064930 2.3205509 2.3312188 2.3312188
-:EIG01226: 2.3377193 2.3394945 2.3394945 2.3415578 2.3415578
-:EIG01231: 2.3449952 2.3462695 2.3466890 2.3466890 2.3511785
-:EIG01236: 2.3521753 2.3521753 2.3546969 2.3555561 2.3555561
-:EIG01241: 2.3575817 2.3575817 2.3620733 2.3779859 2.3788287
-:EIG01246: 2.3788287 2.3802158 2.3802158 2.3823618 2.3853696
-
-:EIG01251: 2.3853696 2.3854486 2.3856702 2.3856702 2.3868726
-:EIG01256: 2.3868726 2.3906705 2.3913267 2.3966364 2.3966364
-:EIG01261: 2.3969136 2.3969136 2.3969204 2.3976731 2.4006284
-:EIG01266: 2.4008451 2.4015498 2.4015498 2.4037518 2.4037518
-:EIG01271: 2.4041748 2.4041748 2.4090173 2.4090173 2.4175002
-:EIG01276: 2.4178303 2.4180083 2.4180083 2.4183948 2.4186086
-:EIG01281: 2.4186086 2.4189034 2.4200952 2.4200952 2.4213116
-:EIG01286: 2.4213116 2.4216434 2.4241999 2.4241999 2.4246943
-:EIG01291: 2.4249346 2.4249346 2.4254421 2.4259148 2.4259148
-:EIG01296: 2.4291903 2.4291903 2.4330712 2.4353201 2.4373902
-
-:EIG01301: 2.4373902 2.4387432 2.4417327 2.4417327 2.4492365
-:EIG01306: 2.4492365 2.4496701 2.4502229 2.4502229 2.4532999
-:EIG01311: 2.4565702 2.4592285 2.4592285 2.4605692 2.4615944
-:EIG01316: 2.4615944 2.4616550 2.4616550 2.4666272 2.4675044
-:EIG01321: 2.4675945 2.4675945 2.4713225 2.4715436 2.4715436
-:EIG01326: 2.4742018 2.4752326 2.4752326 2.4755791 2.4759685
-:EIG01331: 2.4766948 2.4766948 2.4775143 2.4775143 2.4779465
-:EIG01336: 2.4779925 2.4785408 2.4785408 2.4800738 2.4800738
-:EIG01341: 2.4831155 2.4831155 2.4841926 2.4950514
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:WARN : RESULT OF INTEGRATION: 97.99782; SHOULD BE: 98.00000
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.590823 -0.534315 2.00000000
-:BAN00090: 90 -0.588728 -0.531781 2.00000000
-:BAN00091: 91 -0.588728 -0.526259 2.00000000
-:BAN00092: 92 -0.528494 -0.505557 2.00000000
-:BAN00093: 93 -0.518683 -0.447065 2.00000000
-:BAN00094: 94 -0.518529 -0.445364 2.00000000
-:BAN00095: 95 -0.512717 -0.445364 2.00000000
-:BAN00096: 96 -0.476538 -0.437256 2.00000000
-:BAN00097: 97 -0.442617 -0.404418 2.00000000
-:BAN00098: 98 -0.358096 -0.341829 1.86904417
-:BAN00099: 99 -0.342195 -0.333225 0.12659989
-:BAN00100: 100 -0.336310 -0.332657 0.00000000
-:BAN00101: 101 -0.294565 -0.239646 0.00000000
-:BAN00102: 102 -0.237815 -0.205067 0.00000000
-:BAN00103: 103 -0.235540 -0.192154 0.00000000
-:BAN00104: 104 -0.226274 -0.178566 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.3421026214
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.834337
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6508 1.1566 0.0232 0.0033 0.3845 0.4886 0.2834 0.0023 0.0054 0.0031 0.0013 0.0110
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6508 -1.3560 1.1566 -0.8129 0.0232 -1.0099 0.0033 -1.0108
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.15688 -5.04720 4.89031 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 2.038651
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6565 1.3451 0.0323 0.0043 0.4770 0.4928 0.3755 0.0035 0.0102 0.0118 0.0023 0.0039
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6565 -1.4741 1.3451 -0.9156 0.0323 -0.9374 0.0043 -1.0173
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.47029 -0.35782 -2.26024 3.73053 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 2.020185
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6542 1.3291 0.0319 0.0043 0.4725 0.4928 0.3645 0.0035 0.0115 0.0115 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6542 -1.4612 1.3291 -0.9042 0.0319 -0.9597 0.0043 -1.0365
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48930 -0.09108 -2.51975 4.00904 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 2.036314
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6559 1.3435 0.0321 0.0043 0.4894 0.4905 0.3635 0.0035 0.0115 0.0117 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6559 -1.4597 1.3435 -0.9010 0.0321 -0.9533 0.0043 -1.0314
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.12329 -0.14136 -2.16938 4.29268 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 2.035746
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6554 1.3433 0.0320 0.0043 0.3643 0.4880 0.4908 0.0097 0.0056 0.0027 0.0027 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6554 -1.4579 1.3433 -0.8985 0.0320 -0.9543 0.0043 -1.0318
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.24801 -2.05190 -2.19612 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 2.069220
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6588 1.3724 0.0328 0.0043 0.3922 0.4831 0.4972 0.0095 0.0055 0.0029 0.0029 0.0118
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6588 -1.4672 1.3724 -0.8987 0.0328 -0.9654 0.0043 -1.0409
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.31114 -1.27965 -2.03151 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 2.047683
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6572 1.3532 0.0322 0.0043 0.3665 0.4933 0.4932 0.0095 0.0056 0.0027 0.0027 0.0118
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6572 -1.4660 1.3532 -0.9059 0.0322 -0.9594 0.0043 -1.0328
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.31105 -2.16029 -2.15077 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 2.037011
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6560 1.3434 0.0327 0.0043 0.3607 0.4908 0.4917 0.0097 0.0056 0.0026 0.0032 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6560 -1.4599 1.3434 -0.9017 0.0327 -0.9461 0.0043 -1.0265
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.43509 -2.19697 -2.23813 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 2.038478
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6556 1.3457 0.0320 0.0043 0.3649 0.4916 0.4893 0.0097 0.0056 0.0027 0.0027 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6556 -1.4590 1.3457 -0.8987 0.0320 -0.9549 0.0043 -1.0326
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.25542 -2.18880 -2.06660 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 2.039765
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6561 1.3464 0.0322 0.0043 0.3634 0.4914 0.4917 0.0097 0.0056 0.0027 0.0027 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6561 -1.4587 1.3464 -0.8995 0.0322 -0.9522 0.0043 -1.0297
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.35443 -2.17397 -2.18046 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 2.038188
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6561 1.3445 0.0325 0.0043 0.3616 0.4909 0.4918 0.0095 0.0056 0.0027 0.0029 0.0117
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6561 -1.4552 1.3445 -0.8964 0.0325 -0.9439 0.0043 -1.0239
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.41146 -2.17872 -2.23276 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 2.042539
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6558 1.3496 0.0320 0.0043 0.4909 0.4907 0.3677 0.0035 0.0117 0.0117 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6558 -1.4574 1.3496 -0.8958 0.0320 -0.9532 0.0043 -1.0312
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.09315 -0.05562 -2.08283 4.17598 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 2.047406
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6549 1.3553 0.0320 0.0043 0.3750 0.9801 0.0000 0.0035 0.0233 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6549 -1.4522 1.3553 -0.8871 0.0320 -0.9489 0.0043 -1.0279
-:VZZ013: EFG INSIDE SPHERE 13 = 3.898318 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 195.995644
-
-:SUM : SUM OF EIGENVALUES = -207.572512389
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 168.374786075 0.000000000 0.000000000 -168.374786075
-
-:1S 001: 1S -19.974700534 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 31.557905183 -24.890838958 19.399678231 0.000000000
-
-:1S 002: 1S -19.960507628 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 7.843531035 4.001654082 6.745942758 0.000000000
-
-:1S 003: 1S -19.949056196 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 2.801472247 -2.553844762 1.151574435 0.000000000
-
-:1S 004: 1S -19.942880905 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 1.369578040 0.000000000 0.000000000 1.369578040
-
-:1S 005: 1S -19.940311829 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 15.360433740 0.000000000 0.000000000 -15.360433740
-
-:1S 006: 1S -19.946752162 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 9.225616577 0.000000000 0.000000000 -9.225616577
-
-:1S 007: 1S -19.945939343 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 7.531968923 0.000000000 0.000000000 -7.531968923
-
-:1S 008: 1S -19.941443782 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 1.518407258 0.000000000 0.000000000 -1.518407258
-
-:1S 009: 1S -19.940480014 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 1.177551482 0.000000000 0.000000000 -1.177551482
-
-:1S 010: 1S -19.940417190 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 3.202502243 0.000000000 0.000000000 -3.202502243
-
-:1S 011: 1S -19.936977147 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 4.681401953 -4.547008356 -1.113660296 0.000000000
-
-:1S 012: 1S -19.937696051 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.930167451 Ry
-:CINT Core integral, Spin Up atom 1 1.99975869
-:CINT Core integral, Spin Up atom 2 1.99975456
-:CINT Core integral, Spin Up atom 3 1.99975470
-:CINT Core integral, Spin Up atom 4 1.99975449
-:CINT Core integral, Spin Up atom 5 1.99975446
-:CINT Core integral, Spin Up atom 6 1.99975415
-:CINT Core integral, Spin Up atom 7 1.99975432
-:CINT Core integral, Spin Up atom 8 1.99975444
-:CINT Core integral, Spin Up atom 9 1.99975443
-:CINT Core integral, Spin Up atom 10 1.99975442
-:CINT Core integral, Spin Up atom 11 1.99975443
-:CINT Core integral, Spin Up atom 12 1.99975437
-:CINT Core integral, Spin Up atom 13 1.99975429
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.740116 0.000000 122.709025 127.449141
-:RTO002: 2 4.713092 0.000000 122.647323 127.360416
-:RTO003: 3 4.697206 0.000000 122.650133 127.347340
-:RTO004: 4 4.707311 0.000000 122.646908 127.354219
-:RTO005: 5 4.704882 0.000000 122.646427 127.351309
-:RTO006: 6 4.730313 0.000000 122.640820 127.371133
-:RTO007: 7 4.715923 0.000000 122.644150 127.360073
-:RTO008: 8 4.707511 0.000000 122.646169 127.353680
-:RTO009: 9 4.705055 0.000000 122.645997 127.351052
-:RTO010: 10 4.708902 0.000000 122.645868 127.354771
-:RTO011: 11 4.708456 0.000000 122.646189 127.354645
-:RTO012: 12 4.705626 0.000000 122.644980 127.350606
-:RTO013: 13 4.698565 0.000000 122.643730 127.342295
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 96.7008248
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8340954
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 4.0384045
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 4.0199402
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 4.0360682
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 4.0355018
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 4.0689740
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 4.0474368
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 4.0367638
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 4.0382307
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 4.0395200
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 4.0379441
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 4.0422938
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 4.0471593
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98363
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 102.2588711
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.7991800
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9180038
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9141402
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9197866
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9202004
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9282417
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9243450
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9212761
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9210754
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9214483
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9212239
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9224646
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9237854
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1829582
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.2436801
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.2345231
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.2414291
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.2409948
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.2593171
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.2460420
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.2408800
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.2424279
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.2427015
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.2417035
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.2444785
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.2479650
-
-:DIS : CHARGE DISTANCE ( 0.2593171 for atom 6 spin 1) 0.2392593
-:BIG check (qbig,qrms,qtot) 0.864D-01 0.170D+00 0.239D+00
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 2 6739 6695
-:PLANE: INTERSTITIAL TOTAL 5.46055 DISTAN 2.839E+01 %
-:CHARG: CLM CHARGE /ATOM 10.34713 DISTAN 4.159E+00 %
- Step History
- 1 3.5000E-02 9.5799E-01 1.0000E+00 2.5000E+00
- 2 8.7500E-02 1.0000E+00 1.0000E+00 1.0000E+00
-:INFO : Number of Memory Steps 2 Skipping 0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 1.251601E+00 0.000000E+00 6.388113E-01 1.986891E+00 3.238410E+00 0.000000E+00
- 2 2.398082E-14 0.000000E+00 6.127897E-01 1.310901E-02 1.319128E-02 0.000000E+00
-
-:INFO : <Y>/<S> 0.139D+01 0.159D+01
-:INFO : Ratio Explained 1.795E-01
-Expected diagonalization 1.0358E-02 2.7869E-01
-:INFO : Singular value 3.238E+00 Weight 9.926E-01 Projections -3.807E+00 5.339E+00
-:INFO : Singular value 1.319E-02 Weight 2.235E-03 Projections -3.743E+00 2.159E-02
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 0.00 1.358E-01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 34.82 1.423E-01
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.945D-01 0.200D+00 0.257D+00 0.945D-01
-:DIRM : MEMORY 2/8 RESCALE 3.70 RED 0.894 PRED 1.000 NEXT 0.583 COND 1.62E+00
-:INFOA : Angle MSEC to MSR1 Full 1.05
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 3.991E+00 |PRATT|= 5.743E+00 ANGLE= 0.4 DEGREES
-:DIRQ : |MSR1|= 3.923E+00 |PRATT|= 5.594E+00 ANGLE= 1.7 DEGREES
-:DIR : |MSR1|= 5.596E+00 |PRATT|= 8.017E+00 ANGLE= 1.3 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.79E-01 GREED: 0.095 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 98.3111578
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8105029
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 4.0044763
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9899447
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 4.0031556
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 4.0034685
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 4.0293718
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 4.0130991
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 4.0044876
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 4.0054267
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 4.0065459
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 4.0050985
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 4.0091954
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 4.0142068
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.97839200
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 347.281 0.000 0.000 347.281 partial forces
-:FOR002: 2.ATOM 60.392 45.822 -39.339 0.000 partial forces
-:FOR003: 3.ATOM 16.728 -10.935 -12.658 0.000 partial forces
-:FOR004: 4.ATOM 5.280 4.839 -2.113 0.000 partial forces
-:FOR005: 5.ATOM 2.922 0.000 0.000 -2.922 partial forces
-:FOR006: 6.ATOM 33.601 0.000 0.000 33.601 partial forces
-:FOR007: 7.ATOM 18.818 0.000 0.000 18.818 partial forces
-:FOR008: 8.ATOM 14.552 0.000 0.000 14.552 partial forces
-:FOR009: 9.ATOM 2.887 0.000 0.000 2.887 partial forces
-:FOR010: 10.ATOM 2.416 0.000 0.000 2.416 partial forces
-:FOR011: 11.ATOM 6.186 0.000 0.000 6.186 partial forces
-:FOR012: 12.ATOM 9.121 8.824 2.307 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM 173.641 -300.755 0.000 partial forces
-:FCA002: 2.ATOM 45.822 -39.339 0.000 partial forces
-:FCA003: 3.ATOM -10.935 -12.658 0.000 partial forces
-:FCA004: 4.ATOM 4.839 -2.113 0.000 partial forces
-:FCA005: 5.ATOM -1.461 -2.530 0.000 partial forces
-:FCA006: 6.ATOM 16.801 29.099 0.000 partial forces
-:FCA007: 7.ATOM 18.818 0.000 0.000 partial forces
-:FCA008: 8.ATOM 7.276 12.603 0.000 partial forces
-:FCA009: 9.ATOM 2.887 0.000 0.000 partial forces
-:FCA010: 10.ATOM 1.208 2.092 0.000 partial forces
-:FCA011: 11.ATOM 6.186 0.000 0.000 partial forces
-:FCA012: 12.ATOM 8.824 2.307 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM 200.503053787 -200.503053787 0.000000000 partial forces
-:FGL002: 2.ATOM 52.910968907 -12.883708611 0.000000000 partial forces
-:FGL003: 3.ATOM -12.627167927 -18.971701689 0.000000000 partial forces
-:FGL004: 4.ATOM 5.587361287 0.680348278 0.000000000 partial forces
-:FGL005: 5.ATOM -1.686953849 -3.373907699 0.000000000 partial forces
-:FGL006: 6.ATOM 19.399656030 38.799312061 0.000000000 partial forces
-:FGL007: 7.ATOM 21.729678954 10.864839477 0.000000000 partial forces
-:FGL008: 8.ATOM 8.401837643 16.803675285 0.000000000 partial forces
-:FGL009: 9.ATOM 3.333837184 1.666918592 0.000000000 partial forces
-:FGL010: 10.ATOM 1.394886284 2.789772568 0.000000000 partial forces
-:FGL011: 11.ATOM 7.142873314 3.571436657 0.000000000 partial forces
-:FGL012: 12.ATOM 10.189048138 7.401270734 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE004: 4. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.12227E+01
-:EFG001: EFG = 3.45457 *10**21 V / m**2
- V20 TOT/SRF= 2.99174 0.11841
- V22 TOT/SRF= 0.70924 -1.00538
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.01804 0.00000 0.00000 -1.01804 0.00000 0.00000
- 0.00000 -2.43653 0.00000 0.00000 -2.43653 0.00000
- 0.00000 0.00000 3.45457 0.00000 0.00000 3.45457
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.41061
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11680E+01
-:EFG002: EFG = 1.00114 *10**21 V / m**2
- V20 TOT/SRF= 0.86701 -1.15224
- V22 TOT/SRF= 0.19441 -0.08419
- V22M TOT/SRF= -0.31376 -0.09954
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.30616 -0.31376 0.00000 -0.13146 0.00000 0.00000
- -0.31376 -0.69498 0.00000 0.00000 -0.86968 0.00000
- 0.00000 0.00000 1.00114 0.00000 0.00000 1.00114
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5568 0.0000
- -0.5568 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 29.1
-
-:ETA002: ASYMM. ETA = 0.73739
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11578E+01
-:EFG003: EFG = 1.29807 *10**21 V / m**2
- V20 TOT/SRF= 1.12417 -1.06183
- V22 TOT/SRF= 0.30177 -0.02479
- V22M TOT/SRF= -0.04991 0.01235
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.34727 -0.04991 0.00000 -0.34317 0.00000 0.00000
- -0.04991 -0.95080 0.00000 0.00000 -0.95490 0.00000
- 0.00000 0.00000 1.29807 0.00000 0.00000 1.29807
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0821 0.0000
- -0.0821 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.7
-
-:ETA003: ASYMM. ETA = 0.47126
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11470E+01
-:EFG004: EFG = 1.47129 *10**21 V / m**2
- V20 TOT/SRF= 1.27418 -1.07269
- V22 TOT/SRF= 0.00627 -0.01081
- V22M TOT/SRF= -0.08543 -0.00051
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.72938 -0.08543 0.00000 -0.64999 0.00000 0.00000
- -0.08543 -0.74191 0.00000 0.00000 -0.82131 0.00000
- 0.00000 0.00000 1.47129 0.00000 0.00000 1.47129
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.9293 0.0000
- -0.9293 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 42.9
-
-:ETA004: ASYMM. ETA = 0.11644
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11463E+01
-:EFG005: EFG = 1.41844 *10**21 V / m**2
- V20 TOT/SRF= -0.65107 0.53800
- V22 TOT/SRF= 1.04255 -0.92762
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.41844 0.00000 0.00000 1.41844 0.00000 0.00000
- 0.00000 -0.66666 0.00000 0.00000 -0.66666 0.00000
- 0.00000 0.00000 -0.75179 0.00000 0.00000 -0.75179
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06002
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11310E+01
-:EFG006: EFG = 0.66780 *10**21 V / m**2
- V20 TOT/SRF= -0.47561 0.60683
- V22 TOT/SRF= 0.39320 -1.01181
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 0.66780 0.00000 0.00000 0.66780 0.00000 0.00000
- 0.00000 -0.11861 0.00000 0.00000 -0.11861 0.00000
- 0.00000 0.00000 -0.54919 0.00000 0.00000 -0.54919
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.64478
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11510E+01
-:EFG007: EFG = 1.42677 *10**21 V / m**2
- V20 TOT/SRF= -0.62745 0.53251
- V22 TOT/SRF= 1.06451 -0.96414
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.42677 0.00000 0.00000 1.42677 0.00000 0.00000
- 0.00000 -0.70225 0.00000 0.00000 -0.70225 0.00000
- 0.00000 0.00000 -0.72452 0.00000 0.00000 -0.72452
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01561
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11335E+01
-:EFG008: EFG = 1.56833 *10**21 V / m**2
- V20 TOT/SRF= -0.69298 0.53719
- V22 TOT/SRF= 1.16824 -0.91870
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.56833 0.00000 0.00000 1.56833 0.00000 0.00000
- 0.00000 -0.76815 0.00000 0.00000 -0.76815 0.00000
- 0.00000 0.00000 -0.80018 0.00000 0.00000 -0.80018
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.02042
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11458E+01
-:EFG009: EFG = 1.42857 *10**21 V / m**2
- V20 TOT/SRF= -0.58907 0.53550
- V22 TOT/SRF= 1.08847 -0.93115
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.42857 0.00000 0.00000 1.42857 0.00000 0.00000
- 0.00000 -0.74837 0.00000 0.00000 -0.74837 0.00000
- 0.00000 0.00000 -0.68020 0.00000 0.00000 -0.68020
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04772
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11455E+01
-:EFG010: EFG = 1.48788 *10**21 V / m**2
- V20 TOT/SRF= -0.64546 0.53789
- V22 TOT/SRF= 1.11523 -0.93012
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.48788 0.00000 0.00000 1.48788 0.00000 0.00000
- 0.00000 -0.74257 0.00000 0.00000 -0.74257 0.00000
- 0.00000 0.00000 -0.74531 0.00000 0.00000 -0.74531
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00184
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11313E+01
-:EFG011: EFG = 1.55083 *10**21 V / m**2
- V20 TOT/SRF= -0.69120 0.52492
- V22 TOT/SRF= 1.15176 -0.92697
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.55083 0.00000 0.00000 1.55083 0.00000 0.00000
- 0.00000 -0.75270 0.00000 0.00000 -0.75270 0.00000
- 0.00000 0.00000 -0.79813 0.00000 0.00000 -0.79813
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02930
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11343E+01
-:EFG012: EFG = 1.34041 *10**21 V / m**2
- V20 TOT/SRF= 1.16083 -1.08533
- V22 TOT/SRF= 0.00634 0.01241
- V22M TOT/SRF= -0.02790 0.00519
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.66386 -0.02790 0.00000 -0.64159 0.00000 0.00000
- -0.02790 -0.67655 0.00000 0.00000 -0.69882 0.00000
- 0.00000 0.00000 1.34041 0.00000 0.00000 1.34041
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.7982 0.0000
- -0.7982 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 38.6
-
-:ETA012: ASYMM. ETA = 0.04269
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11194E+01
-:EFG013: EFG = 1.09082 *10**21 V / m**2
- V20 TOT/SRF= 0.94468 -1.10491
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.54541 0.00000 0.00000 -0.54541 0.00000 0.00000
- 0.00000 -0.54541 0.00000 0.00000 -0.54541 0.00000
- 0.00000 0.00000 1.09082 0.00000 0.00000 1.09082
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 408.919491032 0.000000000 0.000000000 -408.919491032
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 111.016630041 30.651655727 -106.701303399 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 30.665085090 30.457400757 3.562889658 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 29.427768694 -1.045063338 -29.409206262 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 2.018584358 0.000000000 0.000000000 -2.018584358
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 83.600564660 0.000000000 0.000000000 83.600564660
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 8.324350932 0.000000000 0.000000000 8.324350932
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 31.095610596 0.000000000 0.000000000 -31.095610596
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 12.913083428 0.000000000 0.000000000 12.913083428
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 6.763857126 0.000000000 0.000000000 6.763857126
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 19.022131952 0.000000000 0.000000000 19.022131952
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 14.559994676 12.979718044 6.596996624 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.5397779E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.5397779E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5292420E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5292420E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5905933E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5905933E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5010971E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5010971E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4778619E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.4778619E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4918450E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.4918450E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.4189256E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.4189256E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5000379E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5000379E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.4536952E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.4536952E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.4447310E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.4447310E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.4325000E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.4325000E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.5546789E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.5546789E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.4605385E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.4605385E-03
-:DEN : DENSITY INTEGRAL = -1615.87483460 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.70133 0.12836
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.86347 -2.70133 -1.16213 v5,v5c,v5x 0.09312 0.12836 -0.03525
-:VZERY:v0,v0c,v0x -0.17326 0.00000 -0.17326 v5,v5c,v5x -0.17326 0.00000 -0.17326
-:VZERX:v0,v0c,v0x -0.26833 -0.08013 -0.18821 v5,v5c,v5x -0.12262 0.04069 -0.16330
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.3560
- APW+lo
-:E1_0001: E( 1)= -0.8130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.4740
- APW+lo
-:E1_0002: E( 1)= -0.9160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.4610
- APW+lo
-:E1_0003: E( 1)= -0.9040
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.4600
- APW+lo
-:E1_0004: E( 1)= -0.9010
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.4580
- APW+lo
-:E1_0005: E( 1)= -0.8980
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.4670
- APW+lo
-:E1_0006: E( 1)= -0.8990
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.4660
- APW+lo
-:E1_0007: E( 1)= -0.9060
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.4600
- APW+lo
-:E1_0008: E( 1)= -0.9020
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.4590
- APW+lo
-:E1_0009: E( 1)= -0.8990
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.4590
- APW+lo
-:E1_0010: E( 1)= -0.8990
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.4550
- APW+lo
-:E1_0011: E( 1)= -0.8960
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.4570
- APW+lo
-:E1_0012: E( 1)= -0.8960
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.5421
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.4520
- APW+lo
-:E1_0013: E( 1)= -0.8870
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6459429 -1.5868843 -1.5868843 -1.5746110 -1.5746110
-:EIG00006: -1.5712614 -1.5580392 -1.4459290 -1.4459290 -1.4423644
-:EIG00011: -1.4393211 -1.4393211 -1.4132787 -1.3788385 -1.3788385
-:EIG00016: -1.3712964 -1.3712964 -1.3698231 -1.3226077 -1.2199555
-:EIG00021: -1.2199555 -1.2175354 -1.2090878 -1.2090878 -1.1679952
-:EIG00026: -1.1380298 -1.1378050 -1.1378050 -1.1224268 -1.1224268
-:EIG00031: -1.0833712 -1.0404601 -1.0404601 -1.0376623 -1.0212394
-:EIG00036: -1.0212394 -0.9518085 -0.8728768 -0.8615798 -0.8615798
-:EIG00041: -0.8553652 -0.8553652 -0.8470335 -0.8439300 -0.8422237
-:EIG00046: -0.8422237 -0.8112605 -0.8112605 -0.7630915 -0.7466393
-
-:EIG00051: -0.7414659 -0.7414659 -0.7405798 -0.7106298 -0.7106298
-:EIG00056: -0.6993386 -0.6726467 -0.6726467 -0.6611658 -0.6611658
-:EIG00061: -0.6595515 -0.6585366 -0.6520447 -0.6520447 -0.6454004
-:EIG00066: -0.6430501 -0.6430501 -0.6423093 -0.6412167 -0.6407350
-:EIG00071: -0.6407350 -0.5657584 -0.5657584 -0.5507183 -0.5241248
-:EIG00076: -0.5160953 -0.5160953 -0.5155391 -0.5155391 -0.5086125
-:EIG00081: -0.5082563 -0.5051469 -0.5051469 -0.4822297 -0.4466234
-:EIG00086: -0.4466234 -0.4374565 -0.4374565 -0.4343099 -0.4156773
-:EIG00091: -0.4156773 -0.3912296 -0.2990743 -0.2990743 -0.2901007
-:EIG00096: -0.2852442 -0.2852442 -0.2453775 -0.2453775 -0.2185381
-
-:EIG00101: -0.0835980 -0.0834186 -0.0834186 -0.0787423 -0.0787423
-:EIG00106: -0.0236391 0.0509464 0.0565803 0.0565803 0.0644436
-:EIG00111: 0.0644436 0.0681935 0.1021614 0.1169059 0.1236884
-:EIG00116: 0.1435337 0.1435337 0.1454893 0.1471773 0.1471773
-:EIG00121: 0.1494599 0.1899540 0.1905035 0.1952553 0.1952553
-:EIG00126: 0.1966478 0.1981672 0.1981672 0.2000778 0.2000778
-:EIG00131: 0.2009008 0.2012014 0.2012014 0.2136137 0.2136137
-:EIG00136: 0.2137848 0.2142558 0.2142558 0.2144450 0.2191624
-:EIG00141: 0.2809068 0.2857118 0.2857118 0.2873948 0.2873948
-:EIG00146: 0.2876391 0.3142329 0.3142329 0.3148385 0.3155740
-
-:EIG00151: 0.3155740 0.3165161 0.3299383 0.3342213 0.3342213
-:EIG00156: 0.3347337 0.3347337 0.3348663 0.3392171 0.3480879
-:EIG00161: 0.3585239 0.3585239 0.3595072 0.3609144 0.3609144
-:EIG00166: 0.3858004 0.3889636 0.3889636 0.3894389 0.3895167
-:EIG00171: 0.3895167 0.3897835 0.3923937 0.4078976 0.4078976
-:EIG00176: 0.4080918 0.4080918 0.4081130 0.4085502 0.4215030
-:EIG00181: 0.4254774 0.4254774 0.4288716 0.4288716 0.4300913
-:EIG00186: 0.4300913 0.4300928 0.4327415 0.4327415 0.4328984
-:EIG00191: 0.4380371 0.4392999 0.4392999 0.4408395 0.4408395
-:EIG00196: 0.4436050 0.4514278 0.4600720 0.4600720 0.4751998
-
-:EIG00201: 0.4751998 0.4753224 0.4760630 0.4760630 0.4761187
-:EIG00206: 0.4779957 0.4779957 0.4844026 0.4844026 0.4851555
-:EIG00211: 0.4851555 0.4863187 0.4863187 0.4869082 0.4874985
-:EIG00216: 0.4875841 0.4875841 0.4881907 0.4882858 0.4882858
-:EIG00221: 0.4886702 0.4898959 0.5050310 0.5050310 0.5051370
-:EIG00226: 0.5051370 0.5052459 0.5057570 0.5072003 0.5072869
-:EIG00231: 0.5072869 0.5075868 0.5075868 0.5099852 0.5616787
-:EIG00236: 0.5699580 0.5734849 0.5734849 0.5742906 0.5742906
-:EIG00241: 0.5745904 0.6031765 0.6031765 0.6036328 0.6036424
-:EIG00246: 0.6036424 0.6054396 0.6076568 0.6084279 0.6208774
-
-:EIG00251: 0.6209450 0.6226697 0.6226697 0.6233379 0.6233379
-:EIG00256: 0.6242855 0.6246549 0.6246549 0.6254759 0.6254759
-:EIG00261: 0.6258155 0.6313454 0.6345449 0.6345449 0.6404324
-:EIG00266: 0.6443642 0.6443642 0.6460448 0.6468662 0.6468662
-:EIG00271: 0.6474361 0.6474361 0.6506810 0.6562736 0.6562736
-:EIG00276: 0.6583181 0.6583181 0.6587534 0.6761333 0.6761333
-:EIG00281: 0.6769227 0.6776781 0.6776781 0.6790180 0.6812051
-:EIG00286: 0.6913022 0.6913022 0.6936849 0.6963855 0.6963855
-:EIG00291: 0.6985104 0.7013668 0.7047267 0.7047267 0.7065720
-:EIG00296: 0.7065720 0.7066924 0.7067589 0.7079289 0.7079289
-
-:EIG00301: 0.7138934 0.7148563 0.7148563 0.7168042 0.7168042
-:EIG00306: 0.7171799 0.7186317 0.7186317 0.7194212 0.7207414
-:EIG00311: 0.7214010 0.7220205 0.7220205 0.7225900 0.7232454
-:EIG00316: 0.7232454 0.7235035 0.7273128 0.7273128 0.7693095
-:EIG00321: 0.7693095 0.7701384 0.7703116 0.7703116 0.7726198
-:EIG00326: 0.7727646 0.7758209 0.7758209 0.7774756 0.7781132
-:EIG00331: 0.7781132 0.7891473 0.7929858 0.7929858 0.7949684
-:EIG00336: 0.7951105 0.7951105 0.7952929 0.7954332 0.7954332
-:EIG00341: 0.7954387 0.7954787 0.7954787 0.7957953 0.7994304
-:EIG00346: 0.8114209 0.8115171 0.8117184 0.8117184 0.8118888
-
-:EIG00351: 0.8118888 0.8121779 0.8121779 0.8144089 0.8144089
-:EIG00356: 0.8153024 0.8170232 0.8170232 0.8379877 0.8567150
-:EIG00361: 0.8644488 0.8644488 0.8655377 0.8661441 0.8661441
-:EIG00366: 0.8738612 0.8738612 0.8745788 0.8745788 0.8751717
-:EIG00371: 0.8782874 0.8795059 0.8795059 0.8796015 0.8825389
-:EIG00376: 0.8834226 0.8834226 0.8837219 0.8837219 0.8845431
-:EIG00381: 0.8870806 0.8870806 0.8873113 0.8876524 0.8877105
-:EIG00386: 0.8877105 0.8882524 0.9034114 0.9034114 0.9046988
-:EIG00391: 0.9046988 0.9050086 0.9077591 0.9077591 0.9084471
-:EIG00396: 0.9091360 0.9091889 0.9097542 0.9097542 0.9098624
-
-:EIG00401: 0.9103273 0.9103273 0.9106868 0.9106868 0.9136672
-:EIG00406: 0.9212809 0.9239115 0.9239115 0.9288240 0.9288240
-:EIG00411: 0.9312172 0.9312172 0.9317199 0.9550996 0.9604870
-:EIG00416: 0.9604870 0.9614696 0.9619738 0.9619738 0.9650299
-:EIG00421: 0.9650299 0.9667795 0.9670053 0.9721183 0.9721183
-:EIG00426: 0.9846836 0.9882838 0.9882838 0.9884481 0.9889343
-:EIG00431: 0.9889343 0.9938760 0.9977586 0.9977586 0.9981465
-:EIG00436: 0.9987498 0.9987498 1.0001117 1.0055494 1.0055494
-:EIG00441: 1.0058437 1.0076914 1.0076914 1.0077847 1.0142890
-:EIG00446: 1.0167888 1.0167888 1.0180915 1.0188335 1.0188335
-
-:EIG00451: 1.0257270 1.0280899 1.0280899 1.0301101 1.0350128
-:EIG00456: 1.0350128 1.0372906 1.0372906 1.0377761 1.0377761
-:EIG00461: 1.0379776 1.0421683 1.0431196 1.0434675 1.0434675
-:EIG00466: 1.0480082 1.0480082 1.0497502 1.0630495 1.0650955
-:EIG00471: 1.0653841 1.0653841 1.0662547 1.0662547 1.0704021
-:EIG00476: 1.0704021 1.0709439 1.0749466 1.0749466 1.0794267
-:EIG00481: 1.0919934 1.1333144 1.1333144 1.1338704 1.1340981
-:EIG00486: 1.1340981 1.1487084 1.1584824 1.1584824 1.1595322
-:EIG00491: 1.1607196 1.1607196 1.1621497 1.1662359 1.1662359
-:EIG00496: 1.1680737 1.1723782 1.1723782 1.1830209 1.1866760
-
-:EIG00501: 1.1907160 1.1907160 1.1910721 1.1910721 1.1911326
-:EIG00506: 1.1947292 1.2065174 1.2065174 1.2078651 1.2101011
-:EIG00511: 1.2101011 1.2101062 1.2157074 1.2157074 1.2169247
-:EIG00516: 1.2170853 1.2171653 1.2171653 1.2188691 1.2188691
-:EIG00521: 1.2207754 1.2212892 1.2212892 1.2219678 1.2272663
-:EIG00526: 1.2272663 1.2302437 1.2304409 1.2307875 1.2307875
-:EIG00531: 1.2316661 1.2316661 1.2328780 1.2336429 1.2336429
-:EIG00536: 1.2339671 1.2339671 1.2354562 1.2362702 1.2414717
-:EIG00541: 1.2414717 1.2431606 1.2432953 1.2444134 1.2444134
-:EIG00546: 1.2448777 1.2449641 1.2449814 1.2449814 1.2457585
-
-:EIG00551: 1.2457585 1.2466572 1.2471539 1.2471539 1.2508220
-:EIG00556: 1.2508220 1.2520960 1.2621533 1.2779913 1.2779913
-:EIG00561: 1.2805950 1.2805950 1.2806271 1.2848940 1.2867264
-:EIG00566: 1.2867672 1.2867672 1.2870344 1.2870344 1.2879496
-:EIG00571: 1.2969640 1.2999093 1.3001288 1.3001288 1.3003996
-:EIG00576: 1.3003996 1.3040687 1.3040687 1.3043318 1.3192704
-:EIG00581: 1.3194159 1.3194159 1.3198254 1.3218360 1.3218360
-:EIG00586: 1.3276583 1.3276583 1.3281542 1.3282931 1.3287709
-:EIG00591: 1.3287709 1.3288786 1.3288786 1.3352129 1.3375201
-:EIG00596: 1.3408719 1.3408719 1.3483599 1.3487224 1.3487224
-
-:EIG00601: 1.3492345 1.3492345 1.3526403 1.3526403 1.3548555
-:EIG00606: 1.3548555 1.3551414 1.3577552 1.3591634 1.3591634
-:EIG00611: 1.3616867 1.3658820 1.3658820 1.3664634 1.3672906
-:EIG00616: 1.3672906 1.3676522 1.3677694 1.3716018 1.3718727
-:EIG00621: 1.3718727 1.3724293 1.3724293 1.3793997 1.3803997
-:EIG00626: 1.3816996 1.3816996 1.3832255 1.3832844 1.3832844
-:EIG00631: 1.3833435 1.3840331 1.3840331 1.3841293 1.3844084
-:EIG00636: 1.3844084 1.3849140 1.3849140 1.3854232 1.3863910
-:EIG00641: 1.3863910 1.3899324 1.3928910 1.3935343 1.3935343
-:EIG00646: 1.4038427 1.4038427 1.4051603 1.4206139 1.4218584
-
-:EIG00651: 1.4326521 1.4326521 1.4334418 1.4338707 1.4338707
-:EIG00656: 1.4357963 1.4357963 1.4367976 1.4367976 1.4377528
-:EIG00661: 1.4385481 1.4390947 1.4390947 1.4396875 1.4396875
-:EIG00666: 1.4401316 1.4459338 1.4478976 1.4496708 1.4500868
-:EIG00671: 1.4500868 1.4534145 1.4534145 1.4541295 1.4545114
-:EIG00676: 1.4545114 1.4563559 1.4563559 1.4671903 1.4671903
-:EIG00681: 1.4677847 1.4678568 1.4760391 1.4760391 1.4765757
-:EIG00686: 1.4777282 1.4777282 1.4811647 1.4811647 1.4813492
-:EIG00691: 1.4816569 1.4841378 1.4866433 1.4866433 1.4933556
-:EIG00696: 1.4933556 1.4937983 1.4943801 1.4943801 1.5019465
-
-:EIG00701: 1.5026646 1.5026646 1.5031344 1.5060265 1.5060265
-:EIG00706: 1.5065274 1.5078184 1.5078184 1.5079940 1.5079940
-:EIG00711: 1.5080765 1.5094061 1.5099185 1.5099185 1.5117767
-:EIG00716: 1.5117767 1.5139172 1.5287773 1.5287773 1.5293600
-:EIG00721: 1.5296175 1.5296175 1.5330967 1.5334247 1.5338248
-:EIG00726: 1.5338248 1.5437617 1.5494270 1.5494270 1.5499498
-:EIG00731: 1.5568639 1.5574474 1.5574474 1.5577570 1.5577570
-:EIG00736: 1.5620048 1.5620616 1.5771127 1.5771127 1.5789176
-:EIG00741: 1.5789176 1.5809940 1.5809950 1.5812893 1.5812893
-:EIG00746: 1.5815502 1.5815502 1.5851234 1.5851234 1.5857496
-
-:EIG00751: 1.5861716 1.5866356 1.5867539 1.5867539 1.5867923
-:EIG00756: 1.5875050 1.5875050 1.5944119 1.5988556 1.6053555
-:EIG00761: 1.6053555 1.6071115 1.6071115 1.6082642 1.6083286
-:EIG00766: 1.6083286 1.6140647 1.6140647 1.6158011 1.6170427
-:EIG00771: 1.6182914 1.6187243 1.6187243 1.6209838 1.6232660
-:EIG00776: 1.6232660 1.6287932 1.6412819 1.6412819 1.6444713
-:EIG00781: 1.6445739 1.6445739 1.6456613 1.6477194 1.6477194
-:EIG00786: 1.6510960 1.6510960 1.6517110 1.6523476 1.6523476
-:EIG00791: 1.6534271 1.6534271 1.6535858 1.6536979 1.6567022
-:EIG00796: 1.6567022 1.6627230 1.6634925 1.6634925 1.6647783
-
-:EIG00801: 1.6648669 1.6648669 1.6649717 1.6659705 1.6659705
-:EIG00806: 1.6664182 1.6664182 1.6675201 1.6676371 1.6676371
-:EIG00811: 1.6680523 1.6691428 1.6691428 1.6694322 1.6767650
-:EIG00816: 1.6775875 1.6947455 1.7002075 1.7002290 1.7002290
-:EIG00821: 1.7008873 1.7008873 1.7017496 1.7017496 1.7018165
-:EIG00826: 1.7034357 1.7034357 1.7071200 1.7084249 1.7084249
-:EIG00831: 1.7097069 1.7264849 1.7309562 1.7311969 1.7311969
-:EIG00836: 1.7316973 1.7316973 1.7440269 1.7594274 1.7594274
-:EIG00841: 1.7598496 1.7605426 1.7605426 1.7623711 1.7623711
-:EIG00846: 1.7636419 1.7650719 1.7650719 1.7654941 1.7682685
-
-:EIG00851: 1.7690221 1.7690221 1.7748678 1.7751715 1.7751715
-:EIG00856: 1.7768362 1.7768362 1.7834779 1.7839358 1.7839358
-:EIG00861: 1.7876064 1.7877078 1.7879041 1.7879041 1.7882845
-:EIG00866: 1.7889697 1.7898363 1.7898363 1.7899707 1.7899707
-:EIG00871: 1.7902373 1.7902373 1.7932641 1.7941841 1.7941841
-:EIG00876: 1.7982599 1.7996022 1.7996022 1.8026739 1.8031626
-:EIG00881: 1.8031626 1.8065720 1.8065720 1.8077498 1.8090808
-:EIG00886: 1.8134340 1.8334338 1.8334338 1.8337957 1.8344847
-:EIG00891: 1.8344847 1.8387047 1.8401961 1.8401961 1.8417104
-:EIG00896: 1.8424095 1.8424095 1.8478167 1.8520913 1.8520913
-
-:EIG00901: 1.8526882 1.8526882 1.8535712 1.8627291 1.8673357
-:EIG00906: 1.8673357 1.8724978 1.8724978 1.8736083 1.8761403
-:EIG00911: 1.8761403 1.8814096 1.8814096 1.8815442 1.8840177
-:EIG00916: 1.8890489 1.8890489 1.8894297 1.8904901 1.8904901
-:EIG00921: 1.8962772 1.9013806 1.9052520 1.9052520 1.9058557
-:EIG00926: 1.9058557 1.9080441 1.9083658 1.9083658 1.9089237
-:EIG00931: 1.9091275 1.9091275 1.9123760 1.9132747 1.9158959
-:EIG00936: 1.9158959 1.9235548 1.9235548 1.9275275 1.9290595
-:EIG00941: 1.9290595 1.9293640 1.9301568 1.9301568 1.9309822
-:EIG00946: 1.9309822 1.9322967 1.9326024 1.9381652 1.9381652
-
-:EIG00951: 1.9398051 1.9405091 1.9405091 1.9466773 1.9486251
-:EIG00956: 1.9486251 1.9507550 1.9507550 1.9508168 1.9538722
-:EIG00961: 1.9554796 1.9554796 1.9563218 1.9563218 1.9566735
-:EIG00966: 1.9580035 1.9635819 1.9637978 1.9637978 1.9639328
-:EIG00971: 1.9640306 1.9640306 1.9644797 1.9682390 1.9687808
-:EIG00976: 1.9687808 1.9694845 1.9696655 1.9696655 1.9708294
-:EIG00981: 1.9708294 1.9712966 1.9715498 1.9715498 1.9721757
-:EIG00986: 1.9750686 1.9752319 1.9752319 1.9769188 1.9769188
-:EIG00991: 1.9781146 1.9781146 1.9796577 1.9799628 1.9799628
-:EIG00996: 1.9822510 1.9856871 1.9965120 1.9967113 1.9967113
-
-:EIG01001: 2.0022858 2.0022858 2.0033696 2.0033696 2.0134536
-:EIG01006: 2.0162917 2.0162917 2.0168526 2.0232901 2.0240111
-:EIG01011: 2.0240111 2.0250905 2.0250905 2.0255612 2.0259873
-:EIG01016: 2.0269893 2.0269893 2.0269907 2.0293420 2.0293420
-:EIG01021: 2.0406800 2.0508254 2.0508254 2.0510758 2.0524851
-:EIG01026: 2.0524851 2.0525987 2.0532336 2.0532336 2.0534511
-:EIG01031: 2.0537524 2.0550119 2.0550119 2.0564331 2.0567002
-:EIG01036: 2.0567002 2.0586552 2.0586552 2.0627695 2.0641235
-:EIG01041: 2.0641235 2.0643303 2.0651713 2.0651713 2.0673393
-:EIG01046: 2.0673393 2.0690211 2.0690346 2.0690346 2.0716787
-
-:EIG01051: 2.0776390 2.0785672 2.0785672 2.0788391 2.0788391
-:EIG01056: 2.0800341 2.0932565 2.0963286 2.0963286 2.1026000
-:EIG01061: 2.1030945 2.1030945 2.1078407 2.1116149 2.1116149
-:EIG01066: 2.1121697 2.1130146 2.1130146 2.1133787 2.1144055
-:EIG01071: 2.1154685 2.1154685 2.1178054 2.1178054 2.1181647
-:EIG01076: 2.1185033 2.1185033 2.1196648 2.1216848 2.1216848
-:EIG01081: 2.1227872 2.1227872 2.1231151 2.1232943 2.1235630
-:EIG01086: 2.1235630 2.1322873 2.1471821 2.1471821 2.1531508
-:EIG01091: 2.1589386 2.1589386 2.1592112 2.1592623 2.1592623
-:EIG01096: 2.1593614 2.1628296 2.1628296 2.1629349 2.1632161
-
-:EIG01101: 2.1633767 2.1633767 2.1636053 2.1636053 2.1637232
-:EIG01106: 2.1654255 2.1654255 2.1657486 2.1657617 2.1657617
-:EIG01111: 2.1662248 2.1662248 2.1666952 2.1704388 2.1704388
-:EIG01116: 2.1719803 2.1740089 2.1753699 2.1753699 2.1764047
-:EIG01121: 2.1767192 2.1767192 2.1828622 2.1828622 2.1832763
-:EIG01126: 2.1853203 2.1867270 2.1867270 2.1869772 2.1877736
-:EIG01131: 2.1877736 2.1884826 2.1884826 2.1887024 2.1894808
-:EIG01136: 2.1894808 2.1899080 2.1945861 2.1952965 2.1952965
-:EIG01141: 2.1976044 2.1990566 2.1990566 2.1999584 2.2042706
-:EIG01146: 2.2042706 2.2051954 2.2054174 2.2054174 2.2062372
-
-:EIG01151: 2.2101057 2.2104692 2.2104692 2.2112682 2.2112682
-:EIG01156: 2.2113516 2.2113516 2.2115159 2.2115332 2.2133924
-:EIG01161: 2.2134504 2.2134504 2.2140899 2.2152277 2.2152277
-:EIG01166: 2.2165897 2.2192058 2.2193900 2.2193900 2.2207278
-:EIG01171: 2.2207278 2.2224985 2.2224985 2.2241166 2.2241166
-:EIG01176: 2.2249232 2.2249232 2.2253096 2.2256297 2.2259696
-:EIG01181: 2.2265535 2.2265535 2.2283742 2.2283742 2.2288402
-:EIG01186: 2.2296422 2.2303598 2.2305518 2.2306124 2.2306124
-:EIG01191: 2.2427584 2.2427584 2.2483182 2.2483182 2.2497980
-:EIG01196: 2.2500030 2.2500895 2.2500895 2.2521081 2.2521081
-
-:EIG01201: 2.2529319 2.2534681 2.2534681 2.2544159 2.2569124
-:EIG01206: 2.2570424 2.2570424 2.2573448 2.2606252 2.2606252
-:EIG01211: 2.2785752 2.2785752 2.2789267 2.2789267 2.2791226
-:EIG01216: 2.2812482 2.2938300 2.3083302 2.3083302 2.3084562
-:EIG01221: 2.3112552 2.3112552 2.3353624 2.3449956 2.3449956
-:EIG01226: 2.3485228 2.3485228 2.3486246 2.3507475 2.3522915
-:EIG01231: 2.3522915 2.3547493 2.3547493 2.3548015 2.3550211
-:EIG01236: 2.3612862 2.3615260 2.3615260 2.3626864 2.3626864
-:EIG01241: 2.3657602 2.3844568 2.3844568 2.3861937 2.3861937
-:EIG01246: 2.3863386 2.3902538 2.3902655 2.3902655 2.3966948
-
-:EIG01251: 2.3966948 2.3988552 2.4004395 2.4004395 2.4009032
-:EIG01256: 2.4009032 2.4011554 2.4020563 2.4020563 2.4021855
-:EIG01261: 2.4021872 2.4026175 2.4040769 2.4040769 2.4066143
-:EIG01266: 2.4066143 2.4113310 2.4115270 2.4116920 2.4116920
-:EIG01271: 2.4149059 2.4149059 2.4199854 2.4199854 2.4202276
-:EIG01276: 2.4206387 2.4206387 2.4207314 2.4210033 2.4218434
-:EIG01281: 2.4222075 2.4222075 2.4240133 2.4240133 2.4243615
-:EIG01286: 2.4246646 2.4246646 2.4260083 2.4260445 2.4260445
-:EIG01291: 2.4279676 2.4279676 2.4280137 2.4295574 2.4295574
-:EIG01296: 2.4353198 2.4365131 2.4431236 2.4431720 2.4431720
-
-:EIG01301: 2.4442910 2.4442910 2.4446047 2.4446047 2.4448401
-:EIG01306: 2.4451703 2.4451703 2.4485590 2.4524587 2.4524587
-:EIG01311: 2.4576718 2.4592025 2.4592025 2.4595745 2.4600211
-:EIG01316: 2.4600211 2.4641218 2.4646321 2.4646321 2.4653672
-:EIG01321: 2.4732372 2.4732372 2.4732953 2.4732953 2.4742814
-:EIG01326: 2.4742929 2.4742929 2.4749337 2.4749337 2.4749677
-:EIG01331: 2.4759970 2.4759970 2.4765727 2.4799407 2.4808197
-:EIG01336: 2.4868557 2.4882822 2.4882822 2.4903466 2.4913648
-:EIG01341: 2.4913648 2.4931122 2.4931122 2.4976801
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.434310 -0.389583 2.00000000
-:BAN00090: 90 -0.419826 -0.380550 2.00000000
-:BAN00091: 91 -0.415677 -0.372805 2.00000000
-:BAN00092: 92 -0.391230 -0.359365 2.00000000
-:BAN00093: 93 -0.363043 -0.299074 2.00000000
-:BAN00094: 94 -0.362436 -0.299074 2.00000000
-:BAN00095: 95 -0.355610 -0.290101 2.00000000
-:BAN00096: 96 -0.323105 -0.285153 2.00000000
-:BAN00097: 97 -0.285244 -0.258949 2.00000000
-:BAN00098: 98 -0.260853 -0.245378 1.76376788
-:BAN00099: 99 -0.251756 -0.245378 0.23623209
-:BAN00100: 100 -0.219848 -0.183659 0.00000000
-:BAN00101: 101 -0.143940 -0.083598 0.00000000
-:BAN00102: 102 -0.084228 -0.058608 0.00000000
-:BAN00103: 103 -0.083419 -0.046287 0.00000000
-:BAN00104: 104 -0.078742 -0.030775 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2512731270
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 2.114221
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.7152 1.3734 0.0219 0.0031 0.3987 0.5107 0.4644 0.0029 0.0050 0.0031 0.0010 0.0101
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.7152 -1.1722 1.3734 -0.6301 0.0219 -0.7886 0.0031 -0.8200
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 3.08286 -2.49719 -0.58569 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.954723
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6455 1.2722 0.0321 0.0043 0.4611 0.4785 0.3327 0.0031 0.0113 0.0118 0.0024 0.0031
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6455 -1.2679 1.2722 -0.7321 0.0321 -0.7219 0.0043 -0.8249
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.86511 -0.52491 -2.75947 4.62458 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.969068
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6482 1.2865 0.0299 0.0041 0.4647 0.4832 0.3385 0.0031 0.0107 0.0110 0.0021 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6482 -1.2532 1.2865 -0.7107 0.0299 -0.7478 0.0041 -0.8429
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.81657 -0.12482 -2.73653 4.55308 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.972787
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6462 1.2922 0.0302 0.0041 0.4761 0.4788 0.3373 0.0031 0.0110 0.0110 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6462 -1.2487 1.2922 -0.7037 0.0302 -0.7390 0.0041 -0.8368
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.28609 -0.22531 -2.42722 4.71330 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.960843
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6460 1.2800 0.0302 0.0041 0.3262 0.4744 0.4794 0.0093 0.0051 0.0023 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6460 -1.2482 1.2800 -0.7072 0.0302 -0.7373 0.0041 -0.8343
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 5.05352 -2.41293 -2.64062 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.934853
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6418 1.2585 0.0300 0.0041 0.3139 0.4646 0.4800 0.0085 0.0051 0.0023 0.0023 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6418 -1.2409 1.2585 -0.7040 0.0300 -0.7518 0.0041 -0.8427
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 5.26211 -2.23378 -3.02833 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.965397
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6450 1.2852 0.0306 0.0043 0.3272 0.4790 0.4788 0.0088 0.0053 0.0026 0.0024 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6450 -1.2561 1.2852 -0.7138 0.0306 -0.7456 0.0043 -0.8385
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 5.08669 -2.54910 -2.53758 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.962229
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6450 1.2829 0.0299 0.0041 0.3260 0.4775 0.4797 0.0089 0.0051 0.0023 0.0022 0.0107
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6450 -1.2379 1.2829 -0.6950 0.0299 -0.7307 0.0041 -0.8285
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 5.11069 -2.50313 -2.60757 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.965172
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6454 1.2852 0.0301 0.0041 0.3297 0.4793 0.4759 0.0093 0.0051 0.0023 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6454 -1.2491 1.2852 -0.7054 0.0301 -0.7409 0.0041 -0.8372
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.95143 -2.55984 -2.39158 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.969778
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6455 1.2896 0.0301 0.0041 0.3314 0.4789 0.4795 0.0093 0.0051 0.0023 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6455 -1.2489 1.2896 -0.7045 0.0301 -0.7401 0.0041 -0.8359
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.95753 -2.46773 -2.48981 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.969753
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6458 1.2897 0.0299 0.0041 0.3308 0.4784 0.4807 0.0087 0.0051 0.0023 0.0021 0.0111
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6458 -1.2345 1.2897 -0.6899 0.0299 -0.7297 0.0041 -0.8279
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.98772 -2.43465 -2.55305 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.957636
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6446 1.2783 0.0302 0.0041 0.4774 0.4787 0.3223 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6446 -1.2391 1.2783 -0.6973 0.0302 -0.7294 0.0041 -0.8267
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.56930 -0.05867 -2.63304 5.20236 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.923005
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6420 1.2462 0.0301 0.0041 0.2951 0.9511 0.0000 0.0031 0.0223 0.0051 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6420 -1.2278 1.2462 -0.6956 0.0301 -0.7211 0.0041 -0.8207
-:VZZ013: EFG INSIDE SPHERE 13 = 5.995594 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 195.999998
-
-:SUM : SUM OF EIGENVALUES = -169.844875884
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 237.379762192 0.000000000 0.000000000 237.379762192
-
-:1S 001: 1S -19.879025651 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 41.792162777 -16.033082822 38.594366491 0.000000000
-
-:1S 002: 1S -19.689263591 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 25.567238345 -25.539349432 -1.193862291 0.000000000
-
-:1S 003: 1S -19.691083166 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.462903550 -0.808428478 13.438609132 0.000000000
-
-:1S 004: 1S -19.670032641 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 0.721629995 0.000000000 0.000000000 -0.721629995
-
-:1S 005: 1S -19.669021350 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 25.260180358 0.000000000 0.000000000 -25.260180358
-
-:1S 006: 1S -19.631487016 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.622367443 0.000000000 0.000000000 -1.622367443
-
-:1S 007: 1S -19.666238404 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 9.983124687 0.000000000 0.000000000 9.983124687
-
-:1S 008: 1S -19.655993251 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.194179819 0.000000000 0.000000000 -6.194179819
-
-:1S 009: 1S -19.667065115 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 2.053485294 0.000000000 0.000000000 -2.053485294
-
-:1S 010: 1S -19.665964128 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 7.339725021 0.000000000 0.000000000 -7.339725021
-
-:1S 011: 1S -19.653127513 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.653313326 -4.236037270 -3.743786827 0.000000000
-
-:1S 012: 1S -19.652342659 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.633016648 Ry
-:CINT Core integral, Spin Up atom 1 1.99975951
-:CINT Core integral, Spin Up atom 2 1.99975203
-:CINT Core integral, Spin Up atom 3 1.99975266
-:CINT Core integral, Spin Up atom 4 1.99975210
-:CINT Core integral, Spin Up atom 5 1.99975208
-:CINT Core integral, Spin Up atom 6 1.99975085
-:CINT Core integral, Spin Up atom 7 1.99975168
-:CINT Core integral, Spin Up atom 8 1.99975204
-:CINT Core integral, Spin Up atom 9 1.99975200
-:CINT Core integral, Spin Up atom 10 1.99975195
-:CINT Core integral, Spin Up atom 11 1.99975201
-:CINT Core integral, Spin Up atom 12 1.99975181
-:CINT Core integral, Spin Up atom 13 1.99975154
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 5.258406 0.000000 122.795268 128.053674
-:RTO002: 2 4.603514 0.000000 122.688780 127.292294
-:RTO003: 3 4.628236 0.000000 122.700214 127.328450
-:RTO004: 4 4.605657 0.000000 122.691010 127.296667
-:RTO005: 5 4.604556 0.000000 122.690752 127.295308
-:RTO006: 6 4.564426 0.000000 122.669357 127.233783
-:RTO007: 7 4.594006 0.000000 122.683852 127.277858
-:RTO008: 8 4.596164 0.000000 122.690736 127.286901
-:RTO009: 9 4.598775 0.000000 122.689482 127.288257
-:RTO010: 10 4.599441 0.000000 122.688700 127.288141
-:RTO011: 11 4.601434 0.000000 122.690080 127.291514
-:RTO012: 12 4.591344 0.000000 122.686579 127.277923
-:RTO013: 13 4.569981 0.000000 122.682777 127.252758
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4249637
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 4.1139809
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9544752
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9688199
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9725391
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9605949
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9346036
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9651480
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9619830
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9649257
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9695307
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9695046
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9573882
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9227568
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98787
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 98.3111578
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8105029
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 4.0044763
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9899447
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 4.0031556
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 4.0034685
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 4.0293718
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 4.0130991
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 4.0044876
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 4.0054267
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 4.0065459
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 4.0050985
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 4.0091954
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 4.0142068
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3628660
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0917654
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0677030
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0770119
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0848503
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.1374258
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0911380
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0853411
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0838796
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0818706
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0803921
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0933545
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.1309727
-
-:DIS : CHARGE DISTANCE ( 0.3628660 for atom 1 spin 1) 0.1047607
-:BIG check (qbig,qrms,qtot) 0.121D+00 0.883D-01 0.105D+00
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 3 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.93405 DISTAN 1.099E+01 %
-:CHARG: CLM CHARGE /ATOM 10.36629 DISTAN 1.806E+00 %
- Step History
- 1 3.5000E-02 9.5799E-01 1.0000E+00 2.5000E+00
- 2 8.7500E-02 8.9381E-01 1.0000E+00 1.0000E+00
- 3 9.4503E-02 1.0000E+00 5.8294E-01 1.0000E+00
-:INFO : Number of Memory Steps 3 Skipping 0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.283233E+00 0.000000E+00 7.551925E-01 2.998316E+00 5.281508E+00 0.000000E+00
- 2 7.318676E-16 0.000000E+00 7.550323E-01 1.369941E-03 1.653209E-03 0.000000E+00
- 3 2.508007E-04 0.000000E+00 7.732592E-01 3.135691E-04 3.227209E-04 0.000000E+00
-
-:INFO : <Y>/<S> 0.121D+01 0.131D+01
-:INFO : Ratio Explained 4.389E-02
-Expected diagonalization 2.2267E-04 9.0682E-04
-:INFO : Singular value 5.282E+00 Weight 1.000E+00 Projections 2.185E+01 6.924E-01
-:INFO : Singular value 1.654E-03 Weight 7.688E-01 Projections 1.660E+01 4.698E+01
-:INFO : Singular value 3.226E-04 Weight 1.124E-01 Projections -3.945E+01 -1.008E+01
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 54.19 1.151E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 53.73 1.567E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.124D+00 0.200D+00 0.200D+00 0.124D+00
-:DIRM : MEMORY 3/8 RESCALE 3.89 RED 0.392 PRED 0.583 NEXT 0.751 COND 1.66E+00
-:INFOA : Angle MSEC to MSR1 Full 3.34
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.163E+00 |PRATT|= 2.107E+00 ANGLE= 17.0 DEGREES
-:DIRQ : |MSR1|= 9.703E-01 |PRATT|= 2.433E+00 ANGLE= 42.9 DEGREES
-:DIR : |MSR1|= 1.515E+00 |PRATT|= 3.219E+00 ANGLE= 33.3 DEGREES
-:MIX : MSR1 REGULARIZATION: 9.07E-04 GREED: 0.124 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 97.8835419
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8749256
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 4.0078702
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9988600
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 4.0109989
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 4.0089849
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 4.0247873
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 4.0179982
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 4.0096481
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 4.0115547
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 4.0135067
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 4.0119593
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 4.0133358
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 4.0099745
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.34594303
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 171.540 0.000 0.000 -171.540 partial forces
-:FOR002: 2.ATOM 69.658 14.619 -68.107 0.000 partial forces
-:FOR003: 3.ATOM 5.459 4.918 2.369 0.000 partial forces
-:FOR004: 4.ATOM 16.078 -1.853 -15.971 0.000 partial forces
-:FOR005: 5.ATOM 2.740 0.000 0.000 -2.740 partial forces
-:FOR006: 6.ATOM 58.340 0.000 0.000 58.340 partial forces
-:FOR007: 7.ATOM 6.702 0.000 0.000 6.702 partial forces
-:FOR008: 8.ATOM 21.112 0.000 0.000 -21.112 partial forces
-:FOR009: 9.ATOM 6.719 0.000 0.000 6.719 partial forces
-:FOR010: 10.ATOM 4.710 0.000 0.000 4.710 partial forces
-:FOR011: 11.ATOM 11.682 0.000 0.000 11.682 partial forces
-:FOR012: 12.ATOM 9.197 8.744 2.853 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -85.770 148.558 0.000 partial forces
-:FCA002: 2.ATOM 14.619 -68.107 0.000 partial forces
-:FCA003: 3.ATOM 4.918 2.369 0.000 partial forces
-:FCA004: 4.ATOM -1.853 -15.971 0.000 partial forces
-:FCA005: 5.ATOM -1.370 -2.373 0.000 partial forces
-:FCA006: 6.ATOM 29.170 50.524 0.000 partial forces
-:FCA007: 7.ATOM 6.702 0.000 0.000 partial forces
-:FCA008: 8.ATOM -10.556 -18.284 0.000 partial forces
-:FCA009: 9.ATOM 6.719 0.000 0.000 partial forces
-:FCA010: 10.ATOM 2.355 4.079 0.000 partial forces
-:FCA011: 11.ATOM 11.682 0.000 0.000 partial forces
-:FCA012: 12.ATOM 8.744 2.853 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -99.038508622 99.038508622 0.000000000 partial forces
-:FGL002: 2.ATOM 16.880074004 -59.666899906 0.000000000 partial forces
-:FGL003: 3.ATOM 5.678876513 5.208465623 0.000000000 partial forces
-:FGL004: 4.ATOM -2.140227998 -17.040711129 0.000000000 partial forces
-:FGL005: 5.ATOM -1.582063494 -3.164126989 0.000000000 partial forces
-:FGL006: 6.ATOM 33.682836581 67.365673163 0.000000000 partial forces
-:FGL007: 7.ATOM 7.738783943 3.869391971 0.000000000 partial forces
-:FGL008: 8.ATOM -12.189299423 -24.378598846 0.000000000 partial forces
-:FGL009: 9.ATOM 7.758321615 3.879160807 0.000000000 partial forces
-:FGL010: 10.ATOM 2.719534445 5.439068890 0.000000000 partial forces
-:FGL011: 11.ATOM 13.489681573 6.744840786 0.000000000 partial forces
-:FGL012: 12.ATOM 10.096332897 7.901376246 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE005: 5. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.10198E+01
-:EFG001: EFG = 2.81511 *10**21 V / m**2
- V20 TOT/SRF= 2.43796 0.03753
- V22 TOT/SRF= 1.16770 -0.91082
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.23986 0.00000 0.00000 -0.23986 0.00000 0.00000
- 0.00000 -2.57526 0.00000 0.00000 -2.57526 0.00000
- 0.00000 0.00000 2.81511 0.00000 0.00000 2.81511
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.82959
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.10831E+01
-:EFG002: EFG = 1.81204 *10**21 V / m**2
- V20 TOT/SRF= 1.56928 -0.97701
- V22 TOT/SRF= 0.25973 -0.08687
- V22M TOT/SRF= -0.31999 -0.02626
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.64629 -0.31999 0.00000 -0.49389 0.00000 0.00000
- -0.31999 -1.16575 0.00000 0.00000 -1.31816 0.00000
- 0.00000 0.00000 1.81204 0.00000 0.00000 1.81204
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.4763 0.0000
- -0.4763 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 25.5
-
-:ETA002: ASYMM. ETA = 0.45488
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11209E+01
-:EFG003: EFG = 2.01512 *10**21 V / m**2
- V20 TOT/SRF= 1.74514 -0.93014
- V22 TOT/SRF= 0.34855 -0.02847
- V22M TOT/SRF= -0.04873 0.03355
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.65901 -0.04873 0.00000 -0.65562 0.00000 0.00000
- -0.04873 -1.35611 0.00000 0.00000 -1.35950 0.00000
- 0.00000 0.00000 2.01512 0.00000 0.00000 2.01512
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0696 0.0000
- -0.0696 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.0
-
-:ETA003: ASYMM. ETA = 0.34930
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11341E+01
-:EFG004: EFG = 2.19761 *10**21 V / m**2
- V20 TOT/SRF= 1.90319 -0.94495
- V22 TOT/SRF= 0.02074 -0.01101
- V22M TOT/SRF= -0.11039 0.00913
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.07807 -0.11039 0.00000 -0.98648 0.00000 0.00000
- -0.11039 -1.11954 0.00000 0.00000 -1.21113 0.00000
- 0.00000 0.00000 2.19761 0.00000 0.00000 2.19761
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8297 0.0000
- -0.8297 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 39.7
-
-:ETA004: ASYMM. ETA = 0.10222
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11387E+01
-:EFG005: EFG = 2.22317 *10**21 V / m**2
- V20 TOT/SRF= -1.00776 0.47697
- V22 TOT/SRF= 1.64134 -0.80542
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.22317 0.00000 0.00000 2.22317 0.00000 0.00000
- 0.00000 -1.05951 0.00000 0.00000 -1.05951 0.00000
- 0.00000 0.00000 -1.16366 0.00000 0.00000 -1.16366
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.04685
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.10920E+01
-:EFG006: EFG = 1.64589 *10**21 V / m**2
- V20 TOT/SRF= -0.97862 0.48524
- V22 TOT/SRF= 1.08088 -0.88695
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.64589 0.00000 0.00000 1.64589 0.00000 0.00000
- 0.00000 -0.51587 0.00000 0.00000 -0.51587 0.00000
- 0.00000 0.00000 -1.13001 0.00000 0.00000 -1.13001
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.37314
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11250E+01
-:EFG007: EFG = 2.24594 *10**21 V / m**2
- V20 TOT/SRF= -0.98821 0.45153
- V22 TOT/SRF= 1.67540 -0.84508
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.24594 0.00000 0.00000 2.24594 0.00000 0.00000
- 0.00000 -1.10486 0.00000 0.00000 -1.10486 0.00000
- 0.00000 0.00000 -1.14108 0.00000 0.00000 -1.14108
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01613
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11299E+01
-:EFG008: EFG = 2.37691 *10**21 V / m**2
- V20 TOT/SRF= -1.05529 0.47226
- V22 TOT/SRF= 1.76764 -0.80472
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.37691 0.00000 0.00000 2.37691 0.00000 0.00000
- 0.00000 -1.15837 0.00000 0.00000 -1.15837 0.00000
- 0.00000 0.00000 -1.21854 0.00000 0.00000 -1.21854
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.02532
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11360E+01
-:EFG009: EFG = 2.20869 *10**21 V / m**2
- V20 TOT/SRF= -0.91789 0.46792
- V22 TOT/SRF= 1.67875 -0.81578
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.20869 0.00000 0.00000 2.20869 0.00000 0.00000
- 0.00000 -1.14880 0.00000 0.00000 -1.14880 0.00000
- 0.00000 0.00000 -1.05989 0.00000 0.00000 -1.05989
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04025
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11368E+01
-:EFG010: EFG = 2.25964 *10**21 V / m**2
- V20 TOT/SRF= -0.97785 0.47563
- V22 TOT/SRF= 1.69508 -0.81365
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.25964 0.00000 0.00000 2.25964 0.00000 0.00000
- 0.00000 -1.13052 0.00000 0.00000 -1.13052 0.00000
- 0.00000 0.00000 -1.12912 0.00000 0.00000 -1.12912
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00062
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11439E+01
-:EFG011: EFG = 2.32429 *10**21 V / m**2
- V20 TOT/SRF= -1.02637 0.47043
- V22 TOT/SRF= 1.73172 -0.81402
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.32429 0.00000 0.00000 2.32429 0.00000 0.00000
- 0.00000 -1.13914 0.00000 0.00000 -1.13914 0.00000
- 0.00000 0.00000 -1.18515 0.00000 0.00000 -1.18515
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.01979
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11367E+01
-:EFG012: EFG = 2.17988 *10**21 V / m**2
- V20 TOT/SRF= 1.88784 -0.94799
- V22 TOT/SRF= 0.01583 0.01450
- V22M TOT/SRF= -0.03778 0.00139
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.07411 -0.03778 0.00000 -1.04898 0.00000 0.00000
- -0.03778 -1.10578 0.00000 0.00000 -1.13091 0.00000
- 0.00000 0.00000 2.17988 0.00000 0.00000 2.17988
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.6652 0.0000
- -0.6652 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 33.6
-
-:ETA012: ASYMM. ETA = 0.03758
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11483E+01
-:EFG013: EFG = 2.15238 *10**21 V / m**2
- V20 TOT/SRF= 1.86401 -0.94543
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.07619 0.00000 0.00000 -1.07619 0.00000 0.00000
- 0.00000 -1.07619 0.00000 0.00000 -1.07619 0.00000
- 0.00000 0.00000 2.15238 0.00000 0.00000 2.15238
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 182.406094630 0.000000000 0.000000000 -182.406094630
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 177.974462540 -142.120457592 107.129290347 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 58.664939714 -31.239599307 49.655438643 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 20.142309861 -19.316213672 5.709337607 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 3.733865242 0.000000000 0.000000000 3.733865242
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 71.891578837 0.000000000 0.000000000 -71.891578837
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 66.834028314 0.000000000 0.000000000 -66.834028314
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 84.169379621 0.000000000 0.000000000 -84.169379621
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 3.803255555 0.000000000 0.000000000 3.803255555
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 6.122941231 0.000000000 0.000000000 6.122941231
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 24.486906401 0.000000000 0.000000000 -24.486906401
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 25.910326891 -23.745450641 -10.368153811 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.7534113E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.7534113E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6725721E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6725721E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6859507E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6859507E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6492680E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6492680E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.6486913E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.6486913E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.6716489E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.6716489E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.6263359E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.6263359E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.6561405E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.6561405E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.6373685E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.6373685E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.6385470E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.6385470E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.6308787E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.6308787E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.6790688E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.6790688E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.6485027E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.6485027E-03
-:DEN : DENSITY INTEGRAL = -1624.26730334 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.64114 0.12505
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.79019 -2.64114 -1.14905 v5,v5c,v5x 0.08874 0.12505 -0.03631
-:VZERY:v0,v0c,v0x -0.17452 0.00000 -0.17452 v5,v5c,v5x -0.17452 0.00000 -0.17452
-:VZERX:v0,v0c,v0x -0.27761 -0.08920 -0.18841 v5,v5c,v5x -0.11646 0.04777 -0.16424
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1720
- APW+lo
-:E1_0001: E( 1)= -0.6300
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2680
- APW+lo
-:E1_0002: E( 1)= -0.7320
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2530
- APW+lo
-:E1_0003: E( 1)= -0.7110
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2490
- APW+lo
-:E1_0004: E( 1)= -0.7040
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2480
- APW+lo
-:E1_0005: E( 1)= -0.7070
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2410
- APW+lo
-:E1_0006: E( 1)= -0.7040
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2560
- APW+lo
-:E1_0007: E( 1)= -0.7140
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2380
- APW+lo
-:E1_0008: E( 1)= -0.6950
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2490
- APW+lo
-:E1_0009: E( 1)= -0.7050
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2490
- APW+lo
-:E1_0010: E( 1)= -0.7050
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2340
- APW+lo
-:E1_0011: E( 1)= -0.6900
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2390
- APW+lo
-:E1_0012: E( 1)= -0.6970
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4513
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2280
- APW+lo
-:E1_0013: E( 1)= -0.6960
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6316058 -1.5742183 -1.5680725 -1.5680725 -1.5486175
-:EIG00006: -1.5486175 -1.5012558 -1.4211990 -1.4202122 -1.4202122
-:EIG00011: -1.4148791 -1.4148791 -1.3998378 -1.3535497 -1.3474096
-:EIG00016: -1.3474096 -1.3351027 -1.3351027 -1.2729468 -1.1987097
-:EIG00021: -1.1987097 -1.1856012 -1.1770449 -1.1770449 -1.1464434
-:EIG00026: -1.1108601 -1.1108601 -1.1106570 -1.0959068 -1.0959068
-:EIG00031: -1.0559998 -1.0108334 -1.0108334 -1.0104233 -0.9847182
-:EIG00036: -0.9847182 -0.9082590 -0.8400012 -0.8361586 -0.8361586
-:EIG00041: -0.8326474 -0.8309278 -0.8309278 -0.8136003 -0.8133238
-:EIG00046: -0.8133238 -0.7849204 -0.7849204 -0.7387619 -0.7237876
-
-:EIG00051: -0.7121057 -0.7090928 -0.7090928 -0.6870827 -0.6870827
-:EIG00056: -0.6676913 -0.6629903 -0.6615337 -0.6615337 -0.6426508
-:EIG00061: -0.6426508 -0.6298253 -0.6298253 -0.6272275 -0.6243160
-:EIG00066: -0.6156634 -0.6156634 -0.6107014 -0.6107014 -0.6019956
-:EIG00071: -0.5958672 -0.5398832 -0.5398832 -0.4943318 -0.4939042
-:EIG00076: -0.4939042 -0.4919871 -0.4897440 -0.4897440 -0.4843044
-:EIG00081: -0.4843044 -0.4807035 -0.4754756 -0.4295649 -0.4227515
-:EIG00086: -0.4227515 -0.4116990 -0.4116990 -0.4075387 -0.3895572
-:EIG00091: -0.3895572 -0.3564565 -0.2820532 -0.2820532 -0.2671380
-:EIG00096: -0.2596109 -0.2596109 -0.1726659 -0.0814766 -0.0814766
-
-:EIG00101: -0.0714965 -0.0714965 -0.0598887 -0.0520013 -0.0520013
-:EIG00106: -0.0034582 0.0492211 0.0731628 0.0731628 0.0752720
-:EIG00111: 0.0923364 0.0923364 0.0979872 0.1084826 0.1354769
-:EIG00116: 0.1356445 0.1393358 0.1393358 0.1498839 0.1498839
-:EIG00121: 0.1641535 0.1836337 0.1895771 0.1917860 0.1917860
-:EIG00126: 0.1972487 0.1972487 0.2035868 0.2041551 0.2048143
-:EIG00131: 0.2048143 0.2066972 0.2066972 0.2072715 0.2097475
-:EIG00136: 0.2155460 0.2163467 0.2163467 0.2304289 0.2304289
-:EIG00141: 0.2767336 0.2785738 0.2785738 0.2829575 0.2829575
-:EIG00146: 0.2863095 0.3046018 0.3058697 0.3058697 0.3095150
-
-:EIG00151: 0.3095150 0.3137246 0.3336040 0.3343853 0.3343853
-:EIG00156: 0.3368712 0.3368712 0.3392701 0.3425820 0.3669991
-:EIG00161: 0.3672414 0.3677627 0.3677627 0.3846397 0.3853432
-:EIG00166: 0.3855807 0.3855807 0.3863910 0.3863910 0.3915019
-:EIG00171: 0.3915019 0.3936826 0.3996205 0.3997358 0.3997358
-:EIG00176: 0.3999407 0.3999407 0.4004041 0.4036835 0.4295225
-:EIG00181: 0.4306534 0.4306534 0.4308666 0.4318541 0.4318541
-:EIG00186: 0.4331878 0.4331878 0.4360283 0.4360283 0.4387049
-:EIG00191: 0.4405171 0.4405171 0.4430415 0.4466685 0.4466685
-:EIG00196: 0.4514897 0.4698571 0.4698710 0.4698710 0.4702069
-
-:EIG00201: 0.4702069 0.4715664 0.4717447 0.4789812 0.4789812
-:EIG00206: 0.4804528 0.4816692 0.4816692 0.4839628 0.4846113
-:EIG00211: 0.4846113 0.4847009 0.4857248 0.4857248 0.4899746
-:EIG00216: 0.4905890 0.4905890 0.4922179 0.4963686 0.4963686
-:EIG00221: 0.4965438 0.4966828 0.4966828 0.4970092 0.4999144
-:EIG00226: 0.5007535 0.5007535 0.5019006 0.5019006 0.5072736
-:EIG00231: 0.5072736 0.5124294 0.5159745 0.5159745 0.5586313
-:EIG00236: 0.5675885 0.5685241 0.5685241 0.5691272 0.5691272
-:EIG00241: 0.5693793 0.5967325 0.5968745 0.5968745 0.5974490
-:EIG00246: 0.5974490 0.5995731 0.6165928 0.6173125 0.6177289
-
-:EIG00251: 0.6178567 0.6178567 0.6183998 0.6183998 0.6283181
-:EIG00256: 0.6283181 0.6329020 0.6334779 0.6366811 0.6366811
-:EIG00261: 0.6417039 0.6428855 0.6445655 0.6445655 0.6467521
-:EIG00266: 0.6478902 0.6501231 0.6501231 0.6553171 0.6553171
-:EIG00271: 0.6570459 0.6662382 0.6662382 0.6678130 0.6686765
-:EIG00276: 0.6686765 0.6731283 0.6735066 0.6735066 0.6781546
-:EIG00281: 0.6781546 0.6833960 0.6833960 0.6834181 0.6885381
-:EIG00286: 0.6905943 0.6905943 0.6961732 0.6986105 0.6986105
-:EIG00291: 0.6999785 0.7073505 0.7089045 0.7089045 0.7090566
-:EIG00296: 0.7096126 0.7096126 0.7145700 0.7145700 0.7150255
-
-:EIG00301: 0.7168489 0.7168489 0.7174647 0.7195877 0.7195877
-:EIG00306: 0.7213008 0.7222184 0.7222184 0.7274254 0.7284465
-:EIG00311: 0.7296460 0.7296460 0.7311427 0.7396191 0.7396191
-:EIG00316: 0.7448342 0.7609430 0.7609430 0.7610304 0.7655350
-:EIG00321: 0.7660178 0.7660178 0.7685939 0.7685939 0.7704983
-:EIG00326: 0.7704983 0.7718505 0.7749682 0.7750691 0.7755978
-:EIG00331: 0.7755978 0.7858190 0.7858190 0.7860744 0.7860744
-:EIG00336: 0.7861261 0.7864252 0.7876038 0.7876629 0.7876629
-:EIG00341: 0.7893912 0.7893912 0.7899246 0.8039671 0.8039671
-:EIG00346: 0.8042529 0.8044176 0.8064801 0.8064801 0.8093070
-
-:EIG00351: 0.8130515 0.8135227 0.8142966 0.8142966 0.8199731
-:EIG00356: 0.8199731 0.8356691 0.8572245 0.8572245 0.8573798
-:EIG00361: 0.8574325 0.8574325 0.8602204 0.8606785 0.8606785
-:EIG00366: 0.8745391 0.8745391 0.8757826 0.8770532 0.8774858
-:EIG00371: 0.8774858 0.8781048 0.8781048 0.8781373 0.8806305
-:EIG00376: 0.8806305 0.8816403 0.8818032 0.8845731 0.8845731
-:EIG00381: 0.8874089 0.8894393 0.8902792 0.8902792 0.8938787
-:EIG00386: 0.9005707 0.9009556 0.9009556 0.9017896 0.9017896
-:EIG00391: 0.9044196 0.9044196 0.9048635 0.9051121 0.9055537
-:EIG00396: 0.9055537 0.9058096 0.9066016 0.9066016 0.9070406
-
-:EIG00401: 0.9093310 0.9093310 0.9130997 0.9149814 0.9149814
-:EIG00406: 0.9205831 0.9238407 0.9238407 0.9295124 0.9299947
-:EIG00411: 0.9299947 0.9535881 0.9570695 0.9570695 0.9574444
-:EIG00416: 0.9574444 0.9579270 0.9594935 0.9594935 0.9680872
-:EIG00421: 0.9707847 0.9707847 0.9718600 0.9798960 0.9802092
-:EIG00426: 0.9802092 0.9803110 0.9816043 0.9816043 0.9820545
-:EIG00431: 0.9820545 0.9932437 0.9937052 0.9937052 0.9952610
-:EIG00436: 0.9952610 0.9958194 0.9978367 1.0000600 1.0000600
-:EIG00441: 1.0061285 1.0061285 1.0073458 1.0091030 1.0091030
-:EIG00446: 1.0124582 1.0127636 1.0127636 1.0148845 1.0237233
-
-:EIG00451: 1.0238603 1.0238603 1.0284443 1.0308399 1.0322293
-:EIG00456: 1.0322293 1.0334304 1.0340510 1.0340510 1.0350872
-:EIG00461: 1.0350872 1.0406244 1.0439418 1.0439418 1.0447846
-:EIG00466: 1.0502784 1.0502784 1.0587666 1.0600445 1.0601924
-:EIG00471: 1.0601924 1.0610445 1.0656119 1.0656119 1.0667065
-:EIG00476: 1.0667065 1.0669649 1.0762041 1.0762041 1.1062244
-:EIG00481: 1.1064144 1.1286957 1.1286957 1.1293120 1.1378982
-:EIG00486: 1.1378982 1.1549539 1.1559396 1.1566237 1.1566237
-:EIG00491: 1.1589202 1.1589202 1.1665219 1.1665359 1.1665359
-:EIG00496: 1.1750026 1.1814893 1.1814893 1.1862537 1.1870919
-
-:EIG00501: 1.1872065 1.1872065 1.1893736 1.1893736 1.1905985
-:EIG00506: 1.1925909 1.2066943 1.2066943 1.2081026 1.2103152
-:EIG00511: 1.2109229 1.2109229 1.2118581 1.2118581 1.2118743
-:EIG00516: 1.2118743 1.2155849 1.2157731 1.2199182 1.2213165
-:EIG00521: 1.2213165 1.2234035 1.2234035 1.2258523 1.2258523
-:EIG00526: 1.2285550 1.2299074 1.2299074 1.2332144 1.2365047
-:EIG00531: 1.2368547 1.2376736 1.2376736 1.2380444 1.2380444
-:EIG00536: 1.2413559 1.2413559 1.2417504 1.2417787 1.2417787
-:EIG00541: 1.2434232 1.2434375 1.2438274 1.2438274 1.2452794
-:EIG00546: 1.2452794 1.2459255 1.2459255 1.2462846 1.2465128
-
-:EIG00551: 1.2479171 1.2507581 1.2507581 1.2573407 1.2679512
-:EIG00556: 1.2679512 1.2695191 1.2772405 1.2772865 1.2773511
-:EIG00561: 1.2773511 1.2784852 1.2784852 1.2793395 1.2793395
-:EIG00566: 1.2808996 1.2825027 1.2838627 1.2838627 1.2917483
-:EIG00571: 1.2921981 1.2926130 1.2926130 1.2929110 1.2949313
-:EIG00576: 1.2949313 1.3100351 1.3129278 1.3129278 1.3188865
-:EIG00581: 1.3199027 1.3199027 1.3204920 1.3232635 1.3232635
-:EIG00586: 1.3242765 1.3242765 1.3262972 1.3281710 1.3281710
-:EIG00591: 1.3299595 1.3299595 1.3381646 1.3394443 1.3410213
-:EIG00596: 1.3446202 1.3462793 1.3467404 1.3467404 1.3467516
-
-:EIG00601: 1.3467516 1.3476797 1.3476797 1.3522756 1.3522756
-:EIG00606: 1.3547190 1.3547190 1.3607280 1.3607300 1.3607300
-:EIG00611: 1.3608513 1.3614297 1.3614297 1.3632292 1.3651011
-:EIG00616: 1.3660716 1.3660716 1.3660879 1.3663238 1.3663238
-:EIG00621: 1.3686094 1.3688915 1.3688915 1.3755350 1.3755596
-:EIG00626: 1.3755596 1.3756328 1.3756771 1.3756771 1.3758578
-:EIG00631: 1.3781672 1.3784581 1.3784581 1.3791441 1.3791441
-:EIG00636: 1.3802596 1.3802596 1.3816320 1.3819467 1.3819901
-:EIG00641: 1.3819901 1.3909053 1.3918471 1.3935805 1.3935805
-:EIG00646: 1.4074033 1.4090161 1.4090161 1.4301368 1.4301368
-
-:EIG00651: 1.4305525 1.4317523 1.4319808 1.4319808 1.4329195
-:EIG00656: 1.4334146 1.4334146 1.4343284 1.4413674 1.4413674
-:EIG00661: 1.4419741 1.4419741 1.4466296 1.4484302 1.4488400
-:EIG00666: 1.4488400 1.4492121 1.4494784 1.4494784 1.4520216
-:EIG00671: 1.4520216 1.4541434 1.4564269 1.4625138 1.4646371
-:EIG00676: 1.4646712 1.4646712 1.4702646 1.4702646 1.4708967
-:EIG00681: 1.4708967 1.4732621 1.4732621 1.4739089 1.4757968
-:EIG00686: 1.4762892 1.4762892 1.4767332 1.4793318 1.4793318
-:EIG00691: 1.4821371 1.4822806 1.4867924 1.4867924 1.4887018
-:EIG00696: 1.4887018 1.4893211 1.4905595 1.4905595 1.4988716
-
-:EIG00701: 1.5000364 1.5011494 1.5013684 1.5013684 1.5016371
-:EIG00706: 1.5016371 1.5018875 1.5021996 1.5021996 1.5053925
-:EIG00711: 1.5053925 1.5079089 1.5085415 1.5085415 1.5122332
-:EIG00716: 1.5122332 1.5138496 1.5255951 1.5262044 1.5262044
-:EIG00721: 1.5287232 1.5287232 1.5311582 1.5340767 1.5340767
-:EIG00726: 1.5360114 1.5443631 1.5530819 1.5532575 1.5532575
-:EIG00731: 1.5538413 1.5538413 1.5540563 1.5596502 1.5597764
-:EIG00736: 1.5597764 1.5671927 1.5754732 1.5755813 1.5755813
-:EIG00741: 1.5765952 1.5765952 1.5808162 1.5814986 1.5814986
-:EIG00746: 1.5818094 1.5826648 1.5826648 1.5861158 1.5861158
-
-:EIG00751: 1.5865387 1.5865387 1.5875226 1.5875226 1.5882927
-:EIG00756: 1.5893778 1.5946343 1.5979077 1.6030609 1.6045607
-:EIG00761: 1.6045607 1.6046414 1.6056494 1.6056494 1.6072154
-:EIG00766: 1.6072154 1.6117020 1.6117020 1.6163048 1.6252236
-:EIG00771: 1.6274145 1.6274145 1.6287757 1.6316389 1.6327318
-:EIG00776: 1.6345064 1.6345064 1.6421331 1.6426824 1.6426824
-:EIG00781: 1.6439193 1.6439193 1.6445128 1.6475981 1.6475981
-:EIG00786: 1.6476983 1.6479114 1.6481652 1.6483501 1.6483501
-:EIG00791: 1.6490739 1.6490739 1.6518366 1.6518366 1.6600357
-:EIG00796: 1.6602560 1.6602560 1.6608203 1.6608203 1.6609681
-
-:EIG00801: 1.6620673 1.6620673 1.6628995 1.6638442 1.6643980
-:EIG00806: 1.6643980 1.6646344 1.6648644 1.6660172 1.6660172
-:EIG00811: 1.6682917 1.6682917 1.6789143 1.6789143 1.6792051
-:EIG00816: 1.6836813 1.6945317 1.6945317 1.6946586 1.6969850
-:EIG00821: 1.6969850 1.7068436 1.7076686 1.7086336 1.7090694
-:EIG00826: 1.7090694 1.7098107 1.7098107 1.7180229 1.7180229
-:EIG00831: 1.7245955 1.7264622 1.7270163 1.7270163 1.7294400
-:EIG00836: 1.7294400 1.7402273 1.7493685 1.7540795 1.7540795
-:EIG00841: 1.7564972 1.7566541 1.7574952 1.7574952 1.7596811
-:EIG00846: 1.7608042 1.7608042 1.7625717 1.7625717 1.7721726
-
-:EIG00851: 1.7728807 1.7728807 1.7737627 1.7753819 1.7753819
-:EIG00856: 1.7787157 1.7787157 1.7827643 1.7834489 1.7843850
-:EIG00861: 1.7843850 1.7847721 1.7847721 1.7856793 1.7864286
-:EIG00866: 1.7866390 1.7866390 1.7869996 1.7882765 1.7882765
-:EIG00871: 1.7886586 1.7886586 1.7940289 1.7972407 1.7972407
-:EIG00876: 1.7987367 1.7987367 1.8022227 1.8033166 1.8058846
-:EIG00881: 1.8058846 1.8144479 1.8184060 1.8184060 1.8270125
-:EIG00886: 1.8290283 1.8298317 1.8298317 1.8310901 1.8310901
-:EIG00891: 1.8324611 1.8344276 1.8344276 1.8384657 1.8386765
-:EIG00896: 1.8396336 1.8396336 1.8472264 1.8472264 1.8479856
-
-:EIG00901: 1.8590637 1.8626535 1.8662362 1.8662362 1.8709478
-:EIG00906: 1.8709478 1.8732042 1.8739335 1.8739335 1.8739857
-:EIG00911: 1.8739857 1.8802997 1.8837159 1.8837159 1.8866187
-:EIG00916: 1.8871104 1.8881510 1.8881510 1.8892642 1.8892642
-:EIG00921: 1.8952977 1.9043419 1.9043887 1.9043887 1.9053301
-:EIG00926: 1.9053301 1.9057997 1.9059810 1.9059810 1.9081876
-:EIG00931: 1.9081876 1.9098969 1.9136059 1.9153009 1.9230149
-:EIG00936: 1.9230149 1.9240258 1.9240258 1.9256613 1.9262330
-:EIG00941: 1.9262330 1.9280445 1.9284546 1.9288952 1.9288952
-:EIG00946: 1.9329680 1.9329680 1.9336096 1.9336096 1.9337224
-
-:EIG00951: 1.9398548 1.9398548 1.9426760 1.9442106 1.9442106
-:EIG00956: 1.9473280 1.9479191 1.9491179 1.9491179 1.9512234
-:EIG00961: 1.9520670 1.9520670 1.9535950 1.9535950 1.9544815
-:EIG00966: 1.9544869 1.9545568 1.9545568 1.9560238 1.9564970
-:EIG00971: 1.9564970 1.9595623 1.9610981 1.9610981 1.9612248
-:EIG00976: 1.9625885 1.9627516 1.9627516 1.9649580 1.9652665
-:EIG00981: 1.9659187 1.9659187 1.9664506 1.9664506 1.9683366
-:EIG00986: 1.9720094 1.9727685 1.9727685 1.9729064 1.9736794
-:EIG00991: 1.9736794 1.9766904 1.9766904 1.9779852 1.9779852
-:EIG00996: 1.9856620 1.9905090 1.9966350 1.9966350 1.9977016
-
-:EIG01001: 2.0016479 2.0016479 2.0081577 2.0081577 2.0085865
-:EIG01006: 2.0170289 2.0170289 2.0178020 2.0197427 2.0203641
-:EIG01011: 2.0203641 2.0215544 2.0222917 2.0222917 2.0236978
-:EIG01016: 2.0245896 2.0245896 2.0299915 2.0299915 2.0320417
-:EIG01021: 2.0401472 2.0439187 2.0439187 2.0440435 2.0476992
-:EIG01026: 2.0480069 2.0480069 2.0557346 2.0558999 2.0566398
-:EIG01031: 2.0566398 2.0567672 2.0567672 2.0570229 2.0571939
-:EIG01036: 2.0571939 2.0588645 2.0605916 2.0605916 2.0608164
-:EIG01041: 2.0608164 2.0615995 2.0615995 2.0618102 2.0623264
-:EIG01046: 2.0650041 2.0650041 2.0651609 2.0651609 2.0683115
-
-:EIG01051: 2.0739337 2.0748039 2.0748039 2.0764252 2.0778010
-:EIG01056: 2.0778010 2.0945180 2.0945180 2.0946388 2.0993700
-:EIG01061: 2.1022816 2.1022816 2.1057415 2.1057415 2.1065121
-:EIG01066: 2.1100307 2.1100307 2.1119591 2.1127920 2.1159691
-:EIG01071: 2.1159691 2.1168574 2.1168574 2.1174728 2.1174728
-:EIG01076: 2.1189424 2.1189424 2.1195863 2.1208468 2.1208632
-:EIG01081: 2.1209463 2.1209463 2.1232667 2.1238055 2.1257457
-:EIG01086: 2.1257457 2.1286394 2.1504657 2.1506003 2.1506003
-:EIG01091: 2.1507119 2.1508649 2.1508649 2.1521287 2.1573128
-:EIG01096: 2.1575710 2.1575710 2.1576884 2.1577795 2.1577795
-
-:EIG01101: 2.1584266 2.1584266 2.1585925 2.1585925 2.1589161
-:EIG01106: 2.1590354 2.1590354 2.1591187 2.1595990 2.1595990
-:EIG01111: 2.1605295 2.1629988 2.1629988 2.1666806 2.1666806
-:EIG01116: 2.1703386 2.1706927 2.1711675 2.1711675 2.1716099
-:EIG01121: 2.1772701 2.1772701 2.1778960 2.1799554 2.1799554
-:EIG01126: 2.1820103 2.1820103 2.1820431 2.1825241 2.1835801
-:EIG01131: 2.1835801 2.1839889 2.1839889 2.1850042 2.1854543
-:EIG01136: 2.1854543 2.1862917 2.1940993 2.1940993 2.1946173
-:EIG01141: 2.1962327 2.1962327 2.1967831 2.2009935 2.2009935
-:EIG01146: 2.2018909 2.2018909 2.2019052 2.2024255 2.2052292
-
-:EIG01151: 2.2052292 2.2052447 2.2073981 2.2076049 2.2076049
-:EIG01156: 2.2090992 2.2090992 2.2099946 2.2107036 2.2121108
-:EIG01161: 2.2130033 2.2130033 2.2149013 2.2153975 2.2153975
-:EIG01166: 2.2164080 2.2164519 2.2164519 2.2194317 2.2194317
-:EIG01171: 2.2207370 2.2207370 2.2210449 2.2212552 2.2218299
-:EIG01176: 2.2218299 2.2223050 2.2223050 2.2225450 2.2230522
-:EIG01181: 2.2230522 2.2239295 2.2255940 2.2269635 2.2269635
-:EIG01186: 2.2306810 2.2311733 2.2311733 2.2367735 2.2379185
-:EIG01191: 2.2429418 2.2429418 2.2431834 2.2435144 2.2446171
-:EIG01196: 2.2446171 2.2456329 2.2456329 2.2463758 2.2465452
-
-:EIG01201: 2.2465452 2.2526178 2.2528264 2.2528264 2.2531142
-:EIG01206: 2.2532439 2.2532439 2.2539695 2.2644435 2.2644435
-:EIG01211: 2.2725016 2.2725016 2.2739451 2.2739451 2.2749104
-:EIG01216: 2.2789766 2.2945234 2.3052173 2.3052173 2.3072987
-:EIG01221: 2.3111232 2.3111232 2.3410355 2.3410355 2.3445064
-:EIG01226: 2.3449862 2.3455322 2.3455322 2.3487736 2.3503558
-:EIG01231: 2.3503558 2.3508772 2.3537985 2.3549891 2.3549891
-:EIG01236: 2.3595027 2.3599803 2.3599803 2.3608122 2.3608122
-:EIG01241: 2.3679744 2.3786124 2.3786880 2.3786880 2.3837766
-:EIG01246: 2.3837766 2.3893999 2.3949428 2.3950887 2.3950887
-
-:EIG01251: 2.3959508 2.3962929 2.3962929 2.3977967 2.4001662
-:EIG01256: 2.4007829 2.4007829 2.4021197 2.4021197 2.4032160
-:EIG01261: 2.4040027 2.4040027 2.4047466 2.4047466 2.4071439
-:EIG01266: 2.4075220 2.4077161 2.4077161 2.4096328 2.4096328
-:EIG01271: 2.4123745 2.4123745 2.4144214 2.4151364 2.4152317
-:EIG01276: 2.4152317 2.4165218 2.4167782 2.4167782 2.4176763
-:EIG01281: 2.4202527 2.4203368 2.4203368 2.4218350 2.4218350
-:EIG01286: 2.4232065 2.4232065 2.4239567 2.4241537 2.4241537
-:EIG01291: 2.4255970 2.4255970 2.4285545 2.4317100 2.4317100
-:EIG01296: 2.4345287 2.4366613 2.4392424 2.4392424 2.4401437
-
-:EIG01301: 2.4401437 2.4403020 2.4412202 2.4412202 2.4417759
-:EIG01306: 2.4422059 2.4422059 2.4449105 2.4508111 2.4508906
-:EIG01311: 2.4508906 2.4563944 2.4578546 2.4578546 2.4590536
-:EIG01316: 2.4590536 2.4616261 2.4626597 2.4626597 2.4626839
-:EIG01321: 2.4685789 2.4685789 2.4693783 2.4708693 2.4712041
-:EIG01326: 2.4712041 2.4722112 2.4722112 2.4729323 2.4739669
-:EIG01331: 2.4739669 2.4754874 2.4754874 2.4798287 2.4858324
-:EIG01336: 2.4861407 2.4861407 2.4883145 2.4912392 2.4955092
-:EIG01341: 2.4955092 2.4999821 2.4999821
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
- Insulator, EF-inconsistency corrected
-:GAP : 0.0423 Ry = 0.576 eV (provided you have a proper k-mesh)
- Bandranges (emin - emax) and occupancy:
-:BAN00088: 88 -0.411699 -0.375975 2.00000000
-:BAN00089: 89 -0.407539 -0.372827 2.00000000
-:BAN00090: 90 -0.393844 -0.364001 2.00000000
-:BAN00091: 91 -0.393639 -0.358035 2.00000000
-:BAN00092: 92 -0.356456 -0.345260 2.00000000
-:BAN00093: 93 -0.351282 -0.282053 2.00000000
-:BAN00094: 94 -0.329001 -0.282053 2.00000000
-:BAN00095: 95 -0.328048 -0.267138 2.00000000
-:BAN00096: 96 -0.294782 -0.258313 2.00000000
-:BAN00097: 97 -0.259611 -0.215200 2.00000000
-:BAN00098: 98 -0.172666 -0.156064 2.00000000
-:BAN00099: 99 -0.113723 -0.081477 0.00000000
-:BAN00100: 100 -0.092406 -0.081477 0.00000000
-:BAN00101: 101 -0.085949 -0.069867 0.00000000
-:BAN00102: 102 -0.071497 -0.043967 0.00000000
-:BAN00103: 103 -0.059889 -0.030920 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.1560635997
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.691918
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6330 1.0359 0.0200 0.0029 0.3272 0.4723 0.2364 0.0023 0.0043 0.0021 0.0011 0.0095
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6330 -1.0776 1.0359 -0.5642 0.0200 -0.7308 0.0029 -0.7447
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 1.02370 -6.15194 5.12825 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.928901
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6389 1.2570 0.0287 0.0041 0.4517 0.4756 0.3297 0.0031 0.0095 0.0107 0.0021 0.0033
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6389 -1.1959 1.2570 -0.6577 0.0287 -0.6784 0.0041 -0.7679
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.64564 -0.31760 -2.82736 4.47299 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.964848
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6439 1.2868 0.0299 0.0041 0.4634 0.4769 0.3464 0.0029 0.0107 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6439 -1.2250 1.2868 -0.6778 0.0299 -0.7087 0.0041 -0.8070
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.73870 -0.15466 -2.40537 4.14408 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.977619
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6443 1.2981 0.0308 0.0041 0.4754 0.4781 0.3441 0.0030 0.0109 0.0109 0.0029 0.0031
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6443 -1.2399 1.2981 -0.6914 0.0308 -0.7151 0.0041 -0.8146
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.15209 -0.05400 -2.29380 4.44590 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.987697
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6453 1.3076 0.0307 0.0041 0.3520 0.4767 0.4785 0.0091 0.0051 0.0029 0.0029 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6453 -1.2432 1.3076 -0.6913 0.0307 -0.7210 0.0041 -0.8211
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.20641 -2.05610 -2.15030 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.973228
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6444 1.2940 0.0302 0.0041 0.3488 0.4699 0.4752 0.0093 0.0051 0.0025 0.0024 0.0107
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6444 -1.1997 1.2940 -0.6518 0.0302 -0.6963 0.0041 -0.7933
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 4.12804 -1.94324 -2.18482 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.980625
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6447 1.3007 0.0308 0.0042 0.3435 0.4806 0.4766 0.0089 0.0051 0.0029 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6447 -1.2322 1.3007 -0.6837 0.0308 -0.7134 0.0042 -0.8072
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.52145 -2.37379 -2.14766 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.986874
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6466 1.3046 0.0310 0.0041 0.3437 0.4752 0.4859 0.0087 0.0051 0.0029 0.0033 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6466 -1.2332 1.3046 -0.6848 0.0310 -0.7005 0.0041 -0.8045
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.57847 -2.00752 -2.57093 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.986222
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6454 1.3057 0.0309 0.0041 0.3485 0.4779 0.4790 0.0087 0.0051 0.0029 0.0029 0.0110
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6454 -1.2409 1.3057 -0.6899 0.0309 -0.7176 0.0041 -0.8191
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.35372 -2.14949 -2.20422 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.984120
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6448 1.3041 0.0309 0.0041 0.3477 0.4786 0.4779 0.0093 0.0051 0.0029 0.0029 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6448 -1.2429 1.3041 -0.6925 0.0309 -0.7190 0.0041 -0.8181
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.37734 -2.20308 -2.17428 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.985596
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6458 1.3039 0.0316 0.0043 0.3446 0.4807 0.4784 0.0093 0.0051 0.0031 0.0032 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6458 -1.2485 1.3039 -0.6993 0.0316 -0.7119 0.0043 -0.8165
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.51915 -2.31861 -2.20054 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.994730
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6450 1.3145 0.0309 0.0041 0.4789 0.4779 0.3576 0.0031 0.0109 0.0110 0.0029 0.0029
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6450 -1.2423 1.3145 -0.6873 0.0309 -0.7208 0.0041 -0.8214
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.04979 0.02435 -1.99148 4.04128 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 2.017248
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6460 1.3360 0.0309 0.0041 0.3767 0.9594 0.0000 0.0031 0.0223 0.0054 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6460 -1.2525 1.3360 -0.6895 0.0309 -0.7281 0.0041 -0.8304
-:VZZ013: EFG INSIDE SPHERE 13 = 3.451919 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -164.482100379
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 115.971721105 0.000000000 0.000000000 115.971721105
-
-:1S 001: 1S -19.622931562 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 50.357760039 41.355203500 -28.734145883 0.000000000
-
-:1S 002: 1S -19.611811240 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 17.544722048 -5.804690681 -16.556655394 0.000000000
-
-:1S 003: 1S -19.655848420 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 6.205789173 5.365295940 3.118560362 0.000000000
-
-:1S 004: 1S -19.660189641 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 2.635748717 0.000000000 0.000000000 -2.635748717
-
-:1S 005: 1S -19.666470727 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 26.373672766 0.000000000 0.000000000 26.373672766
-
-:1S 006: 1S -19.607219724 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 23.128265882 0.000000000 0.000000000 23.128265882
-
-:1S 007: 1S -19.646076944 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 28.042525333 0.000000000 0.000000000 28.042525333
-
-:1S 008: 1S -19.657703141 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 3.341416716 0.000000000 0.000000000 -3.341416716
-
-:1S 009: 1S -19.661782032 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 1.773603186 0.000000000 0.000000000 -1.773603186
-
-:1S 010: 1S -19.661083799 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 6.446687826 0.000000000 0.000000000 6.446687826
-
-:1S 011: 1S -19.669601625 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 7.429361045 7.226387927 1.724738549 0.000000000
-
-:1S 012: 1S -19.661154827 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.675844456 Ry
-:CINT Core integral, Spin Up atom 1 1.99975646
-:CINT Core integral, Spin Up atom 2 1.99975241
-:CINT Core integral, Spin Up atom 3 1.99975281
-:CINT Core integral, Spin Up atom 4 1.99975236
-:CINT Core integral, Spin Up atom 5 1.99975246
-:CINT Core integral, Spin Up atom 6 1.99975170
-:CINT Core integral, Spin Up atom 7 1.99975208
-:CINT Core integral, Spin Up atom 8 1.99975245
-:CINT Core integral, Spin Up atom 9 1.99975235
-:CINT Core integral, Spin Up atom 10 1.99975227
-:CINT Core integral, Spin Up atom 11 1.99975235
-:CINT Core integral, Spin Up atom 12 1.99975228
-:CINT Core integral, Spin Up atom 13 1.99975246
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.567608 0.000000 122.757138 127.324746
-:RTO002: 2 4.547451 0.000000 122.722401 127.269851
-:RTO003: 3 4.589727 0.000000 122.727451 127.317178
-:RTO004: 4 4.591177 0.000000 122.720387 127.311564
-:RTO005: 5 4.597920 0.000000 122.721995 127.319915
-:RTO006: 6 4.586590 0.000000 122.711056 127.297646
-:RTO007: 7 4.590091 0.000000 122.716409 127.306501
-:RTO008: 8 4.608606 0.000000 122.722377 127.330983
-:RTO009: 9 4.597763 0.000000 122.720404 127.318167
-:RTO010: 10 4.592042 0.000000 122.719066 127.311108
-:RTO011: 11 4.600887 0.000000 122.720314 127.321200
-:RTO012: 12 4.594808 0.000000 122.719484 127.314292
-:RTO013: 13 4.603336 0.000000 122.723058 127.326394
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 100.0573255
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.6916746
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9286536
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9646006
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9773719
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9874501
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9729780
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9803777
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9866257
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9859749
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9838714
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9853466
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9944829
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 4.0170012
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98788
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 97.8835419
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8749256
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 4.0078702
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9988600
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 4.0109989
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 4.0089849
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 4.0247873
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 4.0179982
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 4.0096481
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 4.0115547
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 4.0135067
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 4.0119593
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 4.0133358
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 4.0099745
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2239091
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1003490
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0501992
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0502690
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0385062
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0697419
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0545287
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0388350
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0420437
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0464586
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0431331
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0366737
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0270840
-
-:DIS : CHARGE DISTANCE ( 0.2239091 for atom 1 spin 1) 0.0637449
-:BIG check (qbig,qrms,qtot) 0.746D-01 0.553D-01 0.637D-01
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 4 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.80911 DISTAN 5.255E+00 %
-:CHARG: CLM CHARGE /ATOM 10.36333 DISTAN 9.582E-01 %
- Step History
- 1 3.5000E-02 9.5799E-01 1.0000E+00 2.5000E+00
- 2 8.7500E-02 8.9381E-01 1.0000E+00 1.0000E+00
- 3 9.4503E-02 3.9153E-01 5.8294E-01 1.0000E+00
- 4 1.2387E-01 1.0000E+00 7.5121E-01 1.0000E+00
-:INFO : Number of Memory Steps 4 Skipping 0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.883181E+00 0.000000E+00 8.963782E-01 3.241643E+00 6.120440E+00 0.000000E+00
- 2 1.081535E-01 0.000000E+00 8.998398E-01 7.576099E-01 8.701515E-01 0.000000E+00
- 3 5.459096E-05 0.000000E+00 8.997397E-01 6.732142E-04 7.202293E-04 0.000000E+00
- 4 5.419566E-16 0.000000E+00 2.954309E-01 7.368152E-05 7.672671E-05 0.000000E+00
-
-:INFO : <Y>/<S> 0.121D+01 0.112D+01
-:INFO : Ratio Explained 2.224E-03
-Expected diagonalization 6.6218E-05 6.0704E-03
-:INFO : Singular value 6.120E+00 Weight 1.000E+00 Projections -2.773E-01 2.152E-01
-:INFO : Singular value 8.702E-01 Weight 1.000E+00 Projections -2.880E-01 8.483E-01
-:INFO : Singular value 7.206E-04 Weight 1.389E-02 Projections -2.108E-01 2.077E-02
-:INFO : Singular value 7.669E-05 Weight 1.596E-04 Projections 7.497E-01 -5.322E-03
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 61.92 1.540E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 60.96 2.088E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 0.99
-:INFO : Bounds 0.182D+00 0.200D+00 0.173D+00 0.173D+00
-:DIRM : MEMORY 4/8 RESCALE 4.10 RED 0.502 PRED 0.751 NEXT 0.869 COND 1.53E+00
-:INFOA : Angle MSEC to MSR1 Full 5.89
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 3.872E-01 |PRATT|= 1.037E+00 ANGLE= 21.5 DEGREES
-:DIRQ : |MSR1|= 2.727E-01 |PRATT|= 1.291E+00 ANGLE= 50.8 DEGREES
-:DIR : |MSR1|= 4.736E-01 |PRATT|= 1.656E+00 ANGLE= 40.5 DEGREES
-:MIX : MSR1 REGULARIZATION: 6.07E-03 GREED: 0.173 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 98.0147607
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8514720
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 4.0001087
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9974177
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 4.0100032
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 4.0096255
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 4.0215648
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 4.0165310
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 4.0101331
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 4.0116783
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 4.0131108
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 4.0119943
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 4.0144771
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 4.0148700
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.32635949
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 66.434 0.000 0.000 -66.434 partial forces
-:FOR002: 2.ATOM 127.669 -100.765 78.395 0.000 partial forces
-:FOR003: 3.ATOM 49.677 -37.044 33.099 0.000 partial forces
-:FOR004: 4.ATOM 16.509 -13.951 8.828 0.000 partial forces
-:FOR005: 5.ATOM 1.098 0.000 0.000 1.098 partial forces
-:FOR006: 6.ATOM 45.518 0.000 0.000 -45.518 partial forces
-:FOR007: 7.ATOM 43.706 0.000 0.000 -43.706 partial forces
-:FOR008: 8.ATOM 56.127 0.000 0.000 -56.127 partial forces
-:FOR009: 9.ATOM 0.462 0.000 0.000 0.462 partial forces
-:FOR010: 10.ATOM 4.349 0.000 0.000 4.349 partial forces
-:FOR011: 11.ATOM 18.040 0.000 0.000 -18.040 partial forces
-:FOR012: 12.ATOM 18.644 -16.519 -8.643 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -33.217 57.534 0.000 partial forces
-:FCA002: 2.ATOM -100.765 78.395 0.000 partial forces
-:FCA003: 3.ATOM -37.044 33.099 0.000 partial forces
-:FCA004: 4.ATOM -13.951 8.828 0.000 partial forces
-:FCA005: 5.ATOM 0.549 0.951 0.000 partial forces
-:FCA006: 6.ATOM -22.759 -39.420 0.000 partial forces
-:FCA007: 7.ATOM -43.706 0.000 0.000 partial forces
-:FCA008: 8.ATOM -28.063 -48.607 0.000 partial forces
-:FCA009: 9.ATOM 0.462 0.000 0.000 partial forces
-:FCA010: 10.ATOM 2.175 3.767 0.000 partial forces
-:FCA011: 11.ATOM -18.040 0.000 0.000 partial forces
-:FCA012: 12.ATOM -16.519 -8.643 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -38.355903438 38.355903438 0.000000000 partial forces
-:FGL002: 2.ATOM -116.353693150 20.218297889 0.000000000 partial forces
-:FGL003: 3.ATOM -42.775061593 11.711252452 0.000000000 partial forces
-:FGL004: 4.ATOM -16.109132216 0.773331861 0.000000000 partial forces
-:FGL005: 5.ATOM 0.633997871 1.267995743 0.000000000 partial forces
-:FGL006: 6.ATOM -26.279775323 -52.559550646 0.000000000 partial forces
-:FGL007: 7.ATOM -50.467067411 -25.233533705 0.000000000 partial forces
-:FGL008: 8.ATOM -32.404854432 -64.809708864 0.000000000 partial forces
-:FGL009: 9.ATOM 0.533285556 0.266642778 0.000000000 partial forces
-:FGL010: 10.ATOM 2.511091491 5.022182982 0.000000000 partial forces
-:FGL011: 11.ATOM -20.831050101 -10.415525051 0.000000000 partial forces
-:FGL012: 12.ATOM -19.074570609 -18.180700567 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE006: 6. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.10907E+01
-:EFG001: EFG = 3.28964 *10**21 V / m**2
- V20 TOT/SRF= 2.84891 0.08755
- V22 TOT/SRF= 1.37969 -0.89702
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.26513 0.00000 0.00000 -0.26513 0.00000 0.00000
- 0.00000 -3.02452 0.00000 0.00000 -3.02452 0.00000
- 0.00000 0.00000 3.28964 0.00000 0.00000 3.28964
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.83881
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11179E+01
-:EFG002: EFG = 2.04744 *10**21 V / m**2
- V20 TOT/SRF= 1.77314 -0.96776
- V22 TOT/SRF= 0.29836 -0.08963
- V22M TOT/SRF= -0.35113 -0.03945
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.72536 -0.35113 0.00000 -0.56295 0.00000 0.00000
- -0.35113 -1.32208 0.00000 0.00000 -1.48450 0.00000
- 0.00000 0.00000 2.04744 0.00000 0.00000 2.04744
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.4625 0.0000
- -0.4625 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 24.8
-
-:ETA002: ASYMM. ETA = 0.45010
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11240E+01
-:EFG003: EFG = 2.19628 *10**21 V / m**2
- V20 TOT/SRF= 1.90203 -0.91613
- V22 TOT/SRF= 0.36523 -0.01749
- V22M TOT/SRF= -0.06979 0.02464
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.73291 -0.06979 0.00000 -0.72630 0.00000 0.00000
- -0.06979 -1.46337 0.00000 0.00000 -1.46997 0.00000
- 0.00000 0.00000 2.19628 0.00000 0.00000 2.19628
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0947 0.0000
- -0.0947 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 5.4
-
-:ETA003: ASYMM. ETA = 0.33860
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11196E+01
-:EFG004: EFG = 2.40877 *10**21 V / m**2
- V20 TOT/SRF= 2.08606 -0.92169
- V22 TOT/SRF= 0.03020 -0.00722
- V22M TOT/SRF= -0.11241 0.00207
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.17418 -0.11241 0.00000 -1.08799 0.00000 0.00000
- -0.11241 -1.23459 0.00000 0.00000 -1.32078 0.00000
- 0.00000 0.00000 2.40877 0.00000 0.00000 2.40877
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.7668 0.0000
- -0.7668 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 37.5
-
-:ETA004: ASYMM. ETA = 0.09664
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11193E+01
-:EFG005: EFG = 2.39745 *10**21 V / m**2
- V20 TOT/SRF= -1.08874 0.46151
- V22 TOT/SRF= 1.76886 -0.79174
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.39745 0.00000 0.00000 2.39745 0.00000 0.00000
- 0.00000 -1.14028 0.00000 0.00000 -1.14028 0.00000
- 0.00000 0.00000 -1.25717 0.00000 0.00000 -1.25717
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.04876
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11091E+01
-:EFG006: EFG = 1.84681 *10**21 V / m**2
- V20 TOT/SRF= -1.04974 0.48406
- V22 TOT/SRF= 1.24074 -0.87401
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.84681 0.00000 0.00000 1.84681 0.00000 0.00000
- 0.00000 -0.63468 0.00000 0.00000 -0.63468 0.00000
- 0.00000 0.00000 -1.21213 0.00000 0.00000 -1.21213
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.31268
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11210E+01
-:EFG007: EFG = 2.45813 *10**21 V / m**2
- V20 TOT/SRF= -1.06030 0.45064
- V22 TOT/SRF= 1.84597 -0.82231
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.45813 0.00000 0.00000 2.45813 0.00000 0.00000
- 0.00000 -1.23381 0.00000 0.00000 -1.23381 0.00000
- 0.00000 0.00000 -1.22433 0.00000 0.00000 -1.22433
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.00386
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11159E+01
-:EFG008: EFG = 2.58594 *10**21 V / m**2
- V20 TOT/SRF= -1.17150 0.46478
- V22 TOT/SRF= 1.90957 -0.78467
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.58594 0.00000 0.00000 2.58594 0.00000 0.00000
- 0.00000 -1.23320 0.00000 0.00000 -1.23320 0.00000
- 0.00000 0.00000 -1.35273 0.00000 0.00000 -1.35273
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.04622
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11185E+01
-:EFG009: EFG = 2.40654 *10**21 V / m**2
- V20 TOT/SRF= -1.00791 0.46034
- V22 TOT/SRF= 1.82462 -0.79530
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.40654 0.00000 0.00000 2.40654 0.00000 0.00000
- 0.00000 -1.24270 0.00000 0.00000 -1.24270 0.00000
- 0.00000 0.00000 -1.16383 0.00000 0.00000 -1.16383
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.03277
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11177E+01
-:EFG010: EFG = 2.45608 *10**21 V / m**2
- V20 TOT/SRF= -1.06395 0.46090
- V22 TOT/SRF= 1.84181 -0.79591
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.45608 0.00000 0.00000 2.45608 0.00000 0.00000
- 0.00000 -1.22754 0.00000 0.00000 -1.22754 0.00000
- 0.00000 0.00000 -1.22854 0.00000 0.00000 -1.22854
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00041
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11138E+01
-:EFG011: EFG = 2.53755 *10**21 V / m**2
- V20 TOT/SRF= -1.11367 0.45265
- V22 TOT/SRF= 1.89457 -0.79265
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.53755 0.00000 0.00000 2.53755 0.00000 0.00000
- 0.00000 -1.25159 0.00000 0.00000 -1.25159 0.00000
- 0.00000 0.00000 -1.28596 0.00000 0.00000 -1.28596
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.01354
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11142E+01
-:EFG012: EFG = 2.33355 *10**21 V / m**2
- V20 TOT/SRF= 2.02091 -0.92930
- V22 TOT/SRF= 0.00732 0.00957
- V22M TOT/SRF= -0.02742 0.00419
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.15945 -0.02742 0.00000 -1.13840 0.00000 0.00000
- -0.02742 -1.17409 0.00000 0.00000 -1.19515 0.00000
- 0.00000 0.00000 2.33355 0.00000 0.00000 2.33355
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.7680 0.0000
- -0.7680 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 37.5
-
-:ETA012: ASYMM. ETA = 0.02432
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11106E+01
-:EFG013: EFG = 2.21692 *10**21 V / m**2
- V20 TOT/SRF= 1.91991 -0.93397
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.10846 0.00000 0.00000 -1.10846 0.00000 0.00000
- 0.00000 -1.10846 0.00000 0.00000 -1.10846 0.00000
- 0.00000 0.00000 2.21692 0.00000 0.00000 2.21692
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 268.986760404 0.000000000 0.000000000 -268.986760404
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 78.393828090 -70.960069743 33.320575995 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 36.243637473 28.601741702 22.260764337 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 16.690350136 1.274877731 -16.641588699 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 1.082779525 0.000000000 0.000000000 1.082779525
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 23.917797991 0.000000000 0.000000000 23.917797991
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 15.370533364 0.000000000 0.000000000 -15.370533364
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 32.260129001 0.000000000 0.000000000 -32.260129001
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 17.701765640 0.000000000 0.000000000 17.701765640
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 8.332674996 0.000000000 0.000000000 8.332674996
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 4.531208603 0.000000000 0.000000000 -4.531208603
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 14.314011724 -1.750325245 14.206593299 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8092741E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8092741E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7294604E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7294604E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7335765E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7335765E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7153435E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7153435E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7171636E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7171636E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.7389483E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.7389483E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7062444E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7062444E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7215156E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7215156E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7118410E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7118410E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7125373E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7125373E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7082280E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7082280E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7352194E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7352194E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7217568E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7217568E-03
-:DEN : DENSITY INTEGRAL = -1624.10330158 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.63762 0.12512
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.78022 -2.63762 -1.14260 v5,v5c,v5x 0.08767 0.12512 -0.03745
-:VZERY:v0,v0c,v0x -0.17503 0.00000 -0.17503 v5,v5c,v5x -0.17503 0.00000 -0.17503
-:VZERX:v0,v0c,v0x -0.27172 -0.08393 -0.18778 v5,v5c,v5x -0.12121 0.04288 -0.16410
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.0780
- APW+lo
-:E1_0001: E( 1)= -0.5640
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.1960
- APW+lo
-:E1_0002: E( 1)= -0.6580
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2250
- APW+lo
-:E1_0003: E( 1)= -0.6780
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2400
- APW+lo
-:E1_0004: E( 1)= -0.6910
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2430
- APW+lo
-:E1_0005: E( 1)= -0.6910
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2000
- APW+lo
-:E1_0006: E( 1)= -0.6520
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2320
- APW+lo
-:E1_0007: E( 1)= -0.6840
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2330
- APW+lo
-:E1_0008: E( 1)= -0.6850
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2410
- APW+lo
-:E1_0009: E( 1)= -0.6900
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2430
- APW+lo
-:E1_0010: E( 1)= -0.6930
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2480
- APW+lo
-:E1_0011: E( 1)= -0.6990
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2420
- APW+lo
-:E1_0012: E( 1)= -0.6870
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.3561
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2520
- APW+lo
-:E1_0013: E( 1)= -0.6900
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6210808 -1.5566641 -1.5566641 -1.5544499 -1.5522936
-:EIG00006: -1.5522936 -1.5150293 -1.4179549 -1.4165717 -1.4165717
-:EIG00011: -1.4096767 -1.4096767 -1.3879916 -1.3488815 -1.3487725
-:EIG00016: -1.3487725 -1.3407475 -1.3407475 -1.2815376 -1.1880368
-:EIG00021: -1.1880368 -1.1866649 -1.1812987 -1.1812987 -1.1412159
-:EIG00026: -1.1112902 -1.1107298 -1.1107298 -1.0913417 -1.0913417
-:EIG00031: -1.0533756 -1.0108337 -1.0097162 -1.0097162 -0.9890814
-:EIG00036: -0.9890814 -0.9124073 -0.8319330 -0.8319330 -0.8316767
-:EIG00041: -0.8258829 -0.8258829 -0.8212746 -0.8175748 -0.8158803
-:EIG00046: -0.8158803 -0.7810378 -0.7810378 -0.7304038 -0.7254100
-
-:EIG00051: -0.7096009 -0.7081064 -0.7081064 -0.6818060 -0.6818060
-:EIG00056: -0.6659004 -0.6514724 -0.6514724 -0.6501433 -0.6473632
-:EIG00061: -0.6473632 -0.6187023 -0.6187023 -0.6184981 -0.6174189
-:EIG00066: -0.6167453 -0.6167453 -0.6152784 -0.6132286 -0.6132286
-:EIG00071: -0.6107393 -0.5352821 -0.5352821 -0.4918394 -0.4914123
-:EIG00076: -0.4907861 -0.4907861 -0.4871736 -0.4871736 -0.4856882
-:EIG00081: -0.4856882 -0.4828133 -0.4654211 -0.4606545 -0.4234364
-:EIG00086: -0.4218168 -0.4218168 -0.4195882 -0.4195882 -0.3841075
-:EIG00091: -0.3841075 -0.3609870 -0.2731020 -0.2731020 -0.2702395
-:EIG00096: -0.2690082 -0.2690082 -0.1855253 -0.1404835 -0.1404835
-
-:EIG00101: -0.0642887 -0.0642887 -0.0636503 -0.0549390 -0.0549390
-:EIG00106: -0.0030473 0.0508305 0.0774594 0.0774594 0.0804987
-:EIG00111: 0.0875690 0.0875690 0.0980992 0.1076638 0.1418631
-:EIG00116: 0.1426038 0.1431900 0.1431900 0.1468769 0.1468769
-:EIG00121: 0.1564533 0.1842014 0.1929562 0.1934910 0.1934910
-:EIG00126: 0.1953766 0.1953766 0.1983607 0.2041927 0.2041927
-:EIG00131: 0.2042701 0.2049210 0.2049210 0.2061759 0.2099457
-:EIG00136: 0.2125067 0.2166723 0.2166723 0.2238400 0.2238400
-:EIG00141: 0.2791602 0.2794088 0.2794088 0.2808006 0.2808006
-:EIG00146: 0.2813542 0.3065950 0.3067495 0.3067495 0.3081440
-
-:EIG00151: 0.3081440 0.3114414 0.3338852 0.3347833 0.3347833
-:EIG00156: 0.3366990 0.3366990 0.3377042 0.3421512 0.3582856
-:EIG00161: 0.3793413 0.3796771 0.3796771 0.3844107 0.3850584
-:EIG00166: 0.3857266 0.3857266 0.3861094 0.3861094 0.3894716
-:EIG00171: 0.3894716 0.3917480 0.3983433 0.3985742 0.3985742
-:EIG00176: 0.3989609 0.3989609 0.3994976 0.4084352 0.4300778
-:EIG00181: 0.4302829 0.4302829 0.4318416 0.4318416 0.4325424
-:EIG00186: 0.4325908 0.4325908 0.4340676 0.4340676 0.4372449
-:EIG00191: 0.4393067 0.4490387 0.4490387 0.4498022 0.4522700
-:EIG00196: 0.4522700 0.4689609 0.4695700 0.4695700 0.4700270
-
-:EIG00201: 0.4700270 0.4713318 0.4715057 0.4803063 0.4803063
-:EIG00206: 0.4808060 0.4808060 0.4824808 0.4839803 0.4839803
-:EIG00211: 0.4839992 0.4842206 0.4842206 0.4864490 0.4907637
-:EIG00216: 0.4956250 0.4956250 0.4957657 0.4957657 0.4958383
-:EIG00221: 0.4965366 0.4969057 0.4969057 0.4987854 0.4987854
-:EIG00226: 0.4993494 0.4999151 0.4999151 0.5010660 0.5026564
-:EIG00231: 0.5026564 0.5050244 0.5050244 0.5081527 0.5583836
-:EIG00236: 0.5667771 0.5679327 0.5679327 0.5679820 0.5680149
-:EIG00241: 0.5680149 0.5962746 0.5962746 0.5963043 0.5966221
-:EIG00246: 0.5966221 0.5991641 0.6138596 0.6165022 0.6173336
-
-:EIG00251: 0.6177892 0.6177892 0.6182516 0.6182516 0.6349918
-:EIG00256: 0.6372059 0.6418620 0.6418620 0.6456062 0.6456062
-:EIG00261: 0.6465592 0.6470883 0.6478651 0.6509734 0.6509734
-:EIG00266: 0.6509736 0.6516852 0.6516852 0.6530466 0.6530466
-:EIG00271: 0.6539816 0.6626961 0.6626961 0.6650237 0.6650237
-:EIG00276: 0.6690488 0.6690488 0.6695693 0.6731794 0.6783624
-:EIG00281: 0.6783624 0.6804541 0.6804541 0.6823394 0.6928053
-:EIG00286: 0.6955914 0.6955914 0.6980766 0.6997079 0.6997079
-:EIG00291: 0.7028864 0.7069758 0.7080498 0.7080498 0.7098732
-:EIG00296: 0.7101755 0.7101755 0.7107420 0.7115963 0.7115963
-
-:EIG00301: 0.7163621 0.7163621 0.7166907 0.7170970 0.7170970
-:EIG00306: 0.7173204 0.7173204 0.7194587 0.7261138 0.7291963
-:EIG00311: 0.7354370 0.7354370 0.7365430 0.7381614 0.7381614
-:EIG00316: 0.7447612 0.7499028 0.7564483 0.7564483 0.7656683
-:EIG00321: 0.7656683 0.7657117 0.7669132 0.7669132 0.7704786
-:EIG00326: 0.7724146 0.7724146 0.7734757 0.7738781 0.7738781
-:EIG00331: 0.7742032 0.7850210 0.7850210 0.7851376 0.7851376
-:EIG00336: 0.7852429 0.7855721 0.7858858 0.7861274 0.7861274
-:EIG00341: 0.7869203 0.7869203 0.7877935 0.8036165 0.8043807
-:EIG00346: 0.8048716 0.8048716 0.8060761 0.8060761 0.8069224
-
-:EIG00351: 0.8128389 0.8140733 0.8140733 0.8144722 0.8178621
-:EIG00356: 0.8178621 0.8345173 0.8470490 0.8470490 0.8546627
-:EIG00361: 0.8577835 0.8577835 0.8586586 0.8586586 0.8588655
-:EIG00366: 0.8760996 0.8760996 0.8769845 0.8776669 0.8778290
-:EIG00371: 0.8778290 0.8796903 0.8796903 0.8801969 0.8804008
-:EIG00376: 0.8806546 0.8806546 0.8811362 0.8824873 0.8824873
-:EIG00381: 0.8829341 0.8874963 0.8874963 0.8878484 0.8996429
-:EIG00386: 0.9001959 0.9001959 0.9004766 0.9004766 0.9048381
-:EIG00391: 0.9048833 0.9052430 0.9052430 0.9052903 0.9055396
-:EIG00396: 0.9060012 0.9060012 0.9075456 0.9075456 0.9090390
-
-:EIG00401: 0.9090390 0.9091664 0.9116092 0.9124368 0.9124368
-:EIG00406: 0.9220735 0.9246364 0.9246364 0.9253807 0.9266282
-:EIG00411: 0.9266282 0.9472795 0.9472795 0.9526738 0.9578897
-:EIG00416: 0.9578897 0.9586008 0.9586008 0.9586131 0.9689427
-:EIG00421: 0.9703675 0.9703675 0.9709765 0.9786918 0.9788091
-:EIG00426: 0.9788091 0.9790813 0.9801077 0.9801077 0.9805271
-:EIG00431: 0.9805271 0.9932363 0.9933653 0.9933653 0.9948902
-:EIG00436: 0.9948902 0.9955025 1.0009490 1.0013145 1.0013145
-:EIG00441: 1.0032970 1.0032970 1.0043545 1.0088564 1.0099541
-:EIG00446: 1.0099541 1.0110722 1.0110722 1.0111731 1.0232308
-
-:EIG00451: 1.0264578 1.0264578 1.0268395 1.0279189 1.0316002
-:EIG00456: 1.0316002 1.0320745 1.0322110 1.0322110 1.0357539
-:EIG00461: 1.0357539 1.0401612 1.0415158 1.0415158 1.0425120
-:EIG00466: 1.0485623 1.0485623 1.0577658 1.0583212 1.0594925
-:EIG00471: 1.0599078 1.0599078 1.0628924 1.0628924 1.0655540
-:EIG00476: 1.0655540 1.0659053 1.0726636 1.0726636 1.0913847
-:EIG00481: 1.0992582 1.1302744 1.1302744 1.1306154 1.1343119
-:EIG00486: 1.1343119 1.1517296 1.1553862 1.1562733 1.1562733
-:EIG00491: 1.1579307 1.1579307 1.1653554 1.1728473 1.1728473
-:EIG00496: 1.1761011 1.1823780 1.1823780 1.1824643 1.1864958
-
-:EIG00501: 1.1871159 1.1871159 1.1890249 1.1890249 1.1918479
-:EIG00506: 1.1935616 1.2075152 1.2075152 1.2087927 1.2105633
-:EIG00511: 1.2105633 1.2106804 1.2107604 1.2107604 1.2127210
-:EIG00516: 1.2127210 1.2156109 1.2181393 1.2206871 1.2223091
-:EIG00521: 1.2223091 1.2226341 1.2226341 1.2271046 1.2271046
-:EIG00526: 1.2280923 1.2280923 1.2281232 1.2329569 1.2397948
-:EIG00531: 1.2397948 1.2399953 1.2401527 1.2410067 1.2416717
-:EIG00536: 1.2416717 1.2418179 1.2420679 1.2420679 1.2428919
-:EIG00541: 1.2428919 1.2428948 1.2428948 1.2436937 1.2443464
-:EIG00546: 1.2443464 1.2443486 1.2453236 1.2453236 1.2458602
-
-:EIG00551: 1.2489612 1.2519960 1.2519960 1.2571139 1.2641676
-:EIG00556: 1.2649044 1.2649044 1.2687067 1.2767572 1.2767572
-:EIG00561: 1.2767699 1.2773018 1.2773018 1.2779821 1.2781795
-:EIG00566: 1.2781795 1.2796241 1.2801177 1.2801177 1.2870285
-:EIG00571: 1.2919050 1.2933989 1.2933989 1.2935200 1.2942337
-:EIG00576: 1.2942337 1.3059083 1.3119318 1.3119318 1.3191879
-:EIG00581: 1.3200971 1.3200971 1.3208242 1.3233258 1.3233258
-:EIG00586: 1.3250441 1.3250441 1.3260413 1.3281431 1.3281431
-:EIG00591: 1.3288522 1.3288522 1.3330104 1.3365721 1.3407117
-:EIG00596: 1.3466910 1.3468776 1.3468776 1.3473184 1.3473184
-
-:EIG00601: 1.3479094 1.3479094 1.3482001 1.3485478 1.3485478
-:EIG00606: 1.3507264 1.3507264 1.3608974 1.3612845 1.3618905
-:EIG00611: 1.3618905 1.3621172 1.3624974 1.3624974 1.3627657
-:EIG00616: 1.3646184 1.3646184 1.3652549 1.3659207 1.3659207
-:EIG00621: 1.3663431 1.3675259 1.3675259 1.3744055 1.3744363
-:EIG00626: 1.3744363 1.3746068 1.3746068 1.3747625 1.3750782
-:EIG00631: 1.3777078 1.3780115 1.3780115 1.3783897 1.3783897
-:EIG00636: 1.3788773 1.3788773 1.3797227 1.3801312 1.3806024
-:EIG00641: 1.3806024 1.3880668 1.3923655 1.3931164 1.3931164
-:EIG00646: 1.4068333 1.4072470 1.4072470 1.4307357 1.4310178
-
-:EIG00651: 1.4312996 1.4312996 1.4315600 1.4315600 1.4342941
-:EIG00656: 1.4400830 1.4400830 1.4402887 1.4421440 1.4421440
-:EIG00661: 1.4430499 1.4430499 1.4453828 1.4462029 1.4477240
-:EIG00666: 1.4477240 1.4488295 1.4488537 1.4488537 1.4492874
-:EIG00671: 1.4492874 1.4507966 1.4518474 1.4599348 1.4599348
-:EIG00676: 1.4620862 1.4646458 1.4683513 1.4683513 1.4710842
-:EIG00681: 1.4710842 1.4715595 1.4715595 1.4732281 1.4749985
-:EIG00686: 1.4754726 1.4754726 1.4768287 1.4774148 1.4774148
-:EIG00691: 1.4803751 1.4840467 1.4840467 1.4848257 1.4881513
-:EIG00696: 1.4881513 1.4884297 1.4887937 1.4887937 1.4978923
-
-:EIG00701: 1.4995541 1.5004776 1.5004776 1.5015507 1.5018446
-:EIG00706: 1.5018446 1.5022408 1.5030588 1.5030588 1.5042565
-:EIG00711: 1.5042565 1.5046891 1.5047512 1.5047512 1.5130331
-:EIG00716: 1.5130331 1.5149820 1.5252778 1.5260889 1.5260889
-:EIG00721: 1.5286341 1.5286341 1.5317354 1.5351758 1.5351758
-:EIG00726: 1.5359703 1.5427452 1.5527304 1.5531049 1.5531049
-:EIG00731: 1.5535450 1.5537832 1.5537832 1.5585244 1.5585244
-:EIG00736: 1.5593065 1.5666599 1.5749853 1.5749853 1.5752153
-:EIG00741: 1.5758806 1.5758806 1.5809133 1.5811642 1.5814235
-:EIG00746: 1.5814235 1.5834683 1.5834683 1.5838637 1.5838637
-
-:EIG00751: 1.5856394 1.5856394 1.5869152 1.5869152 1.5873465
-:EIG00756: 1.5880637 1.5930884 1.5959943 1.6012991 1.6039233
-:EIG00761: 1.6039233 1.6044127 1.6044127 1.6045179 1.6063088
-:EIG00766: 1.6063088 1.6117643 1.6117643 1.6166938 1.6208844
-:EIG00771: 1.6253022 1.6253022 1.6292573 1.6300530 1.6313278
-:EIG00776: 1.6343080 1.6343080 1.6416373 1.6421708 1.6421708
-:EIG00781: 1.6437194 1.6454839 1.6454839 1.6468934 1.6471177
-:EIG00786: 1.6471177 1.6471232 1.6471232 1.6471259 1.6481430
-:EIG00791: 1.6481430 1.6481604 1.6494749 1.6494749 1.6601325
-:EIG00796: 1.6601325 1.6604799 1.6607374 1.6607374 1.6611159
-
-:EIG00801: 1.6621665 1.6621665 1.6623288 1.6634843 1.6634843
-:EIG00806: 1.6637136 1.6637136 1.6640808 1.6643699 1.6648048
-:EIG00811: 1.6675359 1.6675359 1.6753205 1.6753205 1.6759845
-:EIG00816: 1.6845614 1.6940508 1.6941475 1.6941475 1.6957068
-:EIG00821: 1.6957068 1.7041533 1.7125179 1.7125179 1.7136858
-:EIG00826: 1.7140945 1.7140945 1.7149241 1.7190352 1.7190352
-:EIG00831: 1.7230736 1.7265397 1.7271368 1.7271368 1.7282138
-:EIG00836: 1.7282138 1.7401668 1.7429295 1.7547950 1.7547950
-:EIG00841: 1.7570137 1.7581984 1.7581984 1.7585595 1.7585595
-:EIG00846: 1.7586794 1.7589776 1.7601533 1.7601533 1.7675929
-
-:EIG00851: 1.7724215 1.7724215 1.7729700 1.7743460 1.7743460
-:EIG00856: 1.7765345 1.7765345 1.7834010 1.7837686 1.7837686
-:EIG00861: 1.7843988 1.7848048 1.7848048 1.7848414 1.7848670
-:EIG00866: 1.7862353 1.7862353 1.7865343 1.7865343 1.7866466
-:EIG00871: 1.7872869 1.7872869 1.7938683 1.7961519 1.7961519
-:EIG00876: 1.7988162 1.7989062 1.7989062 1.8038674 1.8061962
-:EIG00881: 1.8061962 1.8144390 1.8159430 1.8159430 1.8225993
-:EIG00886: 1.8262607 1.8290936 1.8298686 1.8298686 1.8303634
-:EIG00891: 1.8303634 1.8332540 1.8356443 1.8356443 1.8367486
-:EIG00896: 1.8371116 1.8371116 1.8518658 1.8518658 1.8523123
-
-:EIG00901: 1.8572381 1.8590926 1.8610631 1.8610631 1.8705909
-:EIG00906: 1.8705909 1.8718211 1.8737132 1.8737132 1.8751465
-:EIG00911: 1.8751465 1.8833550 1.8846128 1.8846128 1.8856698
-:EIG00916: 1.8861210 1.8861210 1.8861985 1.8872756 1.8872756
-:EIG00921: 1.8943204 1.9038526 1.9038526 1.9038975 1.9046054
-:EIG00926: 1.9046144 1.9046144 1.9058464 1.9058464 1.9066618
-:EIG00931: 1.9066618 1.9091938 1.9110375 1.9117432 1.9239119
-:EIG00936: 1.9239119 1.9244054 1.9244054 1.9250169 1.9250583
-:EIG00941: 1.9250583 1.9275862 1.9275862 1.9280510 1.9284127
-:EIG00946: 1.9315407 1.9315407 1.9351093 1.9351093 1.9353041
-
-:EIG00951: 1.9374811 1.9375044 1.9375044 1.9448991 1.9448991
-:EIG00956: 1.9458551 1.9476560 1.9479529 1.9479529 1.9512320
-:EIG00961: 1.9518453 1.9518453 1.9527324 1.9527324 1.9534562
-:EIG00966: 1.9539023 1.9539471 1.9539471 1.9543610 1.9550764
-:EIG00971: 1.9550764 1.9580645 1.9618555 1.9618752 1.9619425
-:EIG00976: 1.9619425 1.9624451 1.9624451 1.9633997 1.9636745
-:EIG00981: 1.9641417 1.9641417 1.9641891 1.9641891 1.9664825
-:EIG00986: 1.9718927 1.9729534 1.9729534 1.9743531 1.9743986
-:EIG00991: 1.9743986 1.9752555 1.9752555 1.9761701 1.9761701
-:EIG00996: 1.9838204 1.9853459 1.9959688 1.9959688 1.9975301
-
-:EIG01001: 2.0020483 2.0020483 2.0071977 2.0071977 2.0097734
-:EIG01006: 2.0169672 2.0169672 2.0172989 2.0181907 2.0181907
-:EIG01011: 2.0196553 2.0209730 2.0211678 2.0211678 2.0228323
-:EIG01016: 2.0239661 2.0239661 2.0270171 2.0270171 2.0304015
-:EIG01021: 2.0393278 2.0447445 2.0448153 2.0448153 2.0463150
-:EIG01026: 2.0469547 2.0469547 2.0546445 2.0552414 2.0555917
-:EIG01031: 2.0555917 2.0566987 2.0566987 2.0575233 2.0576005
-:EIG01036: 2.0576005 2.0578836 2.0582587 2.0582587 2.0590287
-:EIG01041: 2.0590287 2.0591465 2.0614699 2.0614699 2.0623394
-:EIG01046: 2.0626025 2.0626025 2.0630130 2.0630130 2.0666506
-
-:EIG01051: 2.0738634 2.0748160 2.0748160 2.0761124 2.0761905
-:EIG01056: 2.0761905 2.0934710 2.0942741 2.0942741 2.1002900
-:EIG01061: 2.1015839 2.1015839 2.1066343 2.1066343 2.1075838
-:EIG01066: 2.1086416 2.1086416 2.1090913 2.1101676 2.1159825
-:EIG01071: 2.1159825 2.1162614 2.1162614 2.1178859 2.1182133
-:EIG01076: 2.1182133 2.1196834 2.1196834 2.1201669 2.1201669
-:EIG01081: 2.1201800 2.1203074 2.1221533 2.1225933 2.1260764
-:EIG01086: 2.1260764 2.1282514 2.1493632 2.1493632 2.1493726
-:EIG01091: 2.1496252 2.1498495 2.1498495 2.1508133 2.1568655
-:EIG01096: 2.1570684 2.1570684 2.1571693 2.1571693 2.1572323
-
-:EIG01101: 2.1572671 2.1572671 2.1576786 2.1576786 2.1577293
-:EIG01106: 2.1579063 2.1579399 2.1579399 2.1583308 2.1583308
-:EIG01111: 2.1596540 2.1624117 2.1624117 2.1669036 2.1669036
-:EIG01116: 2.1693195 2.1701069 2.1714379 2.1714379 2.1727283
-:EIG01121: 2.1764550 2.1764550 2.1798528 2.1804511 2.1804511
-:EIG01126: 2.1820844 2.1820844 2.1823345 2.1823971 2.1829901
-:EIG01131: 2.1829901 2.1832036 2.1832036 2.1840991 2.1840991
-:EIG01136: 2.1846021 2.1850105 2.1930014 2.1930014 2.1946816
-:EIG01141: 2.1973586 2.1973919 2.1973919 2.1976487 2.1987638
-:EIG01146: 2.1987638 2.1999564 2.1999564 2.2015079 2.2026639
-
-:EIG01151: 2.2061958 2.2061958 2.2063256 2.2071669 2.2071669
-:EIG01156: 2.2073802 2.2082809 2.2084845 2.2084845 2.2102517
-:EIG01161: 2.2102517 2.2104054 2.2149878 2.2149878 2.2157068
-:EIG01166: 2.2178594 2.2178594 2.2179294 2.2187925 2.2195982
-:EIG01171: 2.2195982 2.2200576 2.2200576 2.2208811 2.2208811
-:EIG01176: 2.2218546 2.2220167 2.2220167 2.2222898 2.2223055
-:EIG01181: 2.2223055 2.2242659 2.2249833 2.2249833 2.2255958
-:EIG01186: 2.2264565 2.2289857 2.2289857 2.2316882 2.2366660
-:EIG01191: 2.2422378 2.2422378 2.2425875 2.2427688 2.2437470
-:EIG01196: 2.2437470 2.2452257 2.2452257 2.2470283 2.2470283
-
-:EIG01201: 2.2478178 2.2504678 2.2504678 2.2514144 2.2519463
-:EIG01206: 2.2520289 2.2521332 2.2521332 2.2599301 2.2599301
-:EIG01211: 2.2717309 2.2717309 2.2724173 2.2724173 2.2736649
-:EIG01216: 2.2764845 2.2932502 2.3054140 2.3054140 2.3066955
-:EIG01221: 2.3098159 2.3098159 2.3401685 2.3418097 2.3418097
-:EIG01226: 2.3443911 2.3443911 2.3447961 2.3501411 2.3502265
-:EIG01231: 2.3511882 2.3511882 2.3540363 2.3546768 2.3546768
-:EIG01236: 2.3580037 2.3593271 2.3593271 2.3595852 2.3595852
-:EIG01241: 2.3652559 2.3795986 2.3795986 2.3796819 2.3812302
-:EIG01246: 2.3812302 2.3874442 2.3963225 2.3963225 2.3966956
-
-:EIG01251: 2.3969815 2.3978004 2.3978004 2.3978223 2.3981591
-:EIG01256: 2.3981591 2.3999418 2.4003809 2.4003809 2.4005670
-:EIG01261: 2.4005670 2.4025009 2.4025009 2.4034169 2.4068749
-:EIG01266: 2.4073372 2.4073372 2.4073905 2.4078552 2.4078552
-:EIG01271: 2.4119845 2.4119845 2.4136542 2.4140410 2.4142493
-:EIG01276: 2.4142493 2.4169950 2.4176465 2.4177838 2.4177838
-:EIG01281: 2.4189834 2.4189834 2.4199879 2.4199879 2.4207271
-:EIG01286: 2.4228144 2.4228144 2.4230521 2.4235015 2.4235015
-:EIG01291: 2.4240689 2.4240689 2.4241654 2.4288599 2.4288599
-:EIG01296: 2.4334659 2.4353030 2.4394194 2.4395791 2.4395791
-
-:EIG01301: 2.4396395 2.4396395 2.4396725 2.4396725 2.4403432
-:EIG01306: 2.4411182 2.4411182 2.4449758 2.4525852 2.4526134
-:EIG01311: 2.4526134 2.4541889 2.4558559 2.4558559 2.4574626
-:EIG01316: 2.4574626 2.4610676 2.4621970 2.4621970 2.4626155
-:EIG01321: 2.4695148 2.4695148 2.4700572 2.4706273 2.4706273
-:EIG01326: 2.4709130 2.4711906 2.4711906 2.4717826 2.4726632
-:EIG01331: 2.4726632 2.4726955 2.4726955 2.4777235 2.4846393
-:EIG01336: 2.4846952 2.4853638 2.4853638 2.4909135 2.4927278
-:EIG01341: 2.4927278 2.4964698 2.4964698 2.4981463
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
- Insulator, EF-inconsistency corrected
-:GAP : 0.0068 Ry = 0.092 eV (provided you have a proper k-mesh)
- Bandranges (emin - emax) and occupancy:
-:BAN00088: 88 -0.419588 -0.366019 2.00000000
-:BAN00089: 89 -0.419588 -0.364104 2.00000000
-:BAN00090: 90 -0.391262 -0.362647 2.00000000
-:BAN00091: 91 -0.388136 -0.355682 2.00000000
-:BAN00092: 92 -0.360987 -0.335063 2.00000000
-:BAN00093: 93 -0.348823 -0.273102 2.00000000
-:BAN00094: 94 -0.345415 -0.273102 2.00000000
-:BAN00095: 95 -0.340453 -0.270240 2.00000000
-:BAN00096: 96 -0.305154 -0.264025 2.00000000
-:BAN00097: 97 -0.269008 -0.231331 2.00000000
-:BAN00098: 98 -0.185895 -0.159347 2.00000000
-:BAN00099: 99 -0.152588 -0.140483 0.00000000
-:BAN00100: 100 -0.145422 -0.140483 0.00000000
-:BAN00101: 101 -0.120026 -0.064289 0.00000000
-:BAN00102: 102 -0.064289 -0.037866 0.00000000
-:BAN00103: 103 -0.063650 -0.024972 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.1593467417
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.773184
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6475 1.1024 0.0202 0.0029 0.3708 0.4836 0.2481 0.0023 0.0043 0.0027 0.0011 0.0095
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6475 -1.1303 1.1024 -0.6025 0.0202 -0.7663 0.0029 -0.7800
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: -0.05694 -5.64853 5.70547 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.944595
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6417 1.2690 0.0297 0.0041 0.4542 0.4749 0.3398 0.0031 0.0093 0.0109 0.0024 0.0035
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6417 -1.2273 1.2690 -0.6870 0.0297 -0.6987 0.0041 -0.7867
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.58392 -0.53136 -2.59678 4.18071 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.961383
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6435 1.2837 0.0299 0.0041 0.4560 0.4800 0.3476 0.0029 0.0107 0.0107 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6435 -1.2290 1.2837 -0.6824 0.0299 -0.7147 0.0041 -0.8117
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.41729 -0.12576 -2.61708 4.03436 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.968499
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6435 1.2900 0.0302 0.0041 0.4746 0.4763 0.3391 0.0030 0.0107 0.0109 0.0029 0.0029
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6435 -1.2275 1.2900 -0.6810 0.0302 -0.7074 0.0041 -0.8058
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.23911 -0.17992 -2.31751 4.55662 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.974153
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6437 1.2958 0.0301 0.0041 0.3448 0.4736 0.4774 0.0087 0.0051 0.0023 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6437 -1.2268 1.2958 -0.6779 0.0301 -0.7099 0.0041 -0.8091
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.37061 -2.09352 -2.27711 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.984605
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6444 1.3053 0.0302 0.0041 0.3605 0.4651 0.4798 0.0087 0.0051 0.0029 0.0029 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6444 -1.2176 1.3053 -0.6652 0.0302 -0.7141 0.0041 -0.8076
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.73509 -1.49616 -2.23893 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.974560
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6443 1.2952 0.0304 0.0042 0.3387 0.4785 0.4779 0.0085 0.0051 0.0029 0.0029 0.0113
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6443 -1.2295 1.2952 -0.6830 0.0304 -0.7123 0.0042 -0.8053
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.66660 -2.35055 -2.31605 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.973727
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6449 1.2935 0.0309 0.0041 0.3367 0.4768 0.4804 0.0087 0.0051 0.0025 0.0032 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6449 -1.2226 1.2935 -0.6766 0.0309 -0.6946 0.0041 -0.7970
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.75042 -2.27782 -2.47260 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.976446
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6439 1.2978 0.0301 0.0041 0.3445 0.4779 0.4757 0.0087 0.0051 0.0024 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6439 -1.2262 1.2978 -0.6769 0.0301 -0.7092 0.0041 -0.8093
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.42175 -2.26896 -2.15277 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.971571
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6438 1.2927 0.0305 0.0041 0.3379 0.4774 0.4774 0.0088 0.0051 0.0029 0.0029 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6438 -1.2258 1.2927 -0.6791 0.0305 -0.7057 0.0041 -0.8046
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.66265 -2.33205 -2.33057 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.971306
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6442 1.2918 0.0308 0.0041 0.3362 0.4778 0.4780 0.0087 0.0051 0.0028 0.0031 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6442 -1.2214 1.2918 -0.6753 0.0308 -0.6950 0.0041 -0.7974
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.73979 -2.35626 -2.38352 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.979111
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6435 1.3007 0.0301 0.0041 0.4768 0.4768 0.3474 0.0030 0.0109 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6435 -1.2228 1.3007 -0.6720 0.0301 -0.7066 0.0041 -0.8063
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.15966 -0.04949 -2.16441 4.32410 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986588
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6430 1.3088 0.0301 0.0041 0.3558 0.9530 0.0000 0.0030 0.0221 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6430 -1.2197 1.3088 -0.6652 0.0301 -0.7037 0.0041 -0.8046
-:VZZ013: EFG INSIDE SPHERE 13 = 4.039807 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -164.265871071
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.935905869 0.000000000 0.000000000 162.935905869
-
-:1S 001: 1S -19.717046485 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 17.856815952 17.494911073 -3.576864897 0.000000000
-
-:1S 002: 1S -19.655944286 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 26.864596210 -25.697522552 -7.832232390 0.000000000
-
-:1S 003: 1S -19.662656954 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 10.150576660 -1.209867128 10.078215520 0.000000000
-
-:1S 004: 1S -19.649203676 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 1.755302947 0.000000000 0.000000000 -1.755302947
-
-:1S 005: 1S -19.649089376 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 3.082201926 0.000000000 0.000000000 -3.082201926
-
-:1S 006: 1S -19.629891223 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 6.897877627 0.000000000 0.000000000 6.897877627
-
-:1S 007: 1S -19.646013403 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 13.052807598 0.000000000 0.000000000 13.052807598
-
-:1S 008: 1S -19.645809252 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 7.248770719 0.000000000 0.000000000 -7.248770719
-
-:1S 009: 1S -19.646743756 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 2.651266860 0.000000000 0.000000000 -2.651266860
-
-:1S 010: 1S -19.645026776 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 0.485147345 0.000000000 0.000000000 0.485147345
-
-:1S 011: 1S -19.642052372 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.759176948 0.130293399 -5.757702905 0.000000000
-
-:1S 012: 1S -19.640242914 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.636252764 Ry
-:CINT Core integral, Spin Up atom 1 1.99975784
-:CINT Core integral, Spin Up atom 2 1.99975300
-:CINT Core integral, Spin Up atom 3 1.99975305
-:CINT Core integral, Spin Up atom 4 1.99975256
-:CINT Core integral, Spin Up atom 5 1.99975257
-:CINT Core integral, Spin Up atom 6 1.99975206
-:CINT Core integral, Spin Up atom 7 1.99975232
-:CINT Core integral, Spin Up atom 8 1.99975258
-:CINT Core integral, Spin Up atom 9 1.99975249
-:CINT Core integral, Spin Up atom 10 1.99975244
-:CINT Core integral, Spin Up atom 11 1.99975248
-:CINT Core integral, Spin Up atom 12 1.99975236
-:CINT Core integral, Spin Up atom 13 1.99975234
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.688942 0.000000 122.787105 127.476047
-:RTO002: 2 4.570866 0.000000 122.738950 127.309816
-:RTO003: 3 4.587331 0.000000 122.738215 127.325546
-:RTO004: 4 4.583285 0.000000 122.731072 127.314357
-:RTO005: 5 4.584626 0.000000 122.731150 127.315776
-:RTO006: 6 4.587401 0.000000 122.723869 127.311270
-:RTO007: 7 4.587108 0.000000 122.727596 127.314704
-:RTO008: 8 4.593908 0.000000 122.731513 127.325421
-:RTO009: 9 4.585482 0.000000 122.730046 127.315528
-:RTO010: 10 4.584775 0.000000 122.729281 127.314056
-:RTO011: 11 4.587679 0.000000 122.730064 127.317742
-:RTO012: 12 4.581630 0.000000 122.728330 127.309960
-:RTO013: 13 4.577677 0.000000 122.728466 127.306143
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 100.0932306
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.7729407
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9443474
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9611359
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9682519
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9739068
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9843570
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9743114
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9734802
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9761990
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9713226
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9710563
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9788646
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9863406
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98789
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 98.0147607
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8514720
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 4.0001087
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9974177
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 4.0100032
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 4.0096255
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 4.0215648
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 4.0165310
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 4.0101331
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 4.0116783
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 4.0131108
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 4.0119943
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 4.0144771
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 4.0148700
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0954814
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0689103
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0467652
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0535293
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0466934
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0485400
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0540837
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0474718
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0464239
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0536336
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0526079
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0467869
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0390123
-
-:DIS : CHARGE DISTANCE ( 0.0954814 for atom 1 spin 1) 0.0544851
-:BIG check (qbig,qrms,qtot) 0.318D-01 0.396D-01 0.545D-01
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 5 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.76955 DISTAN 3.267E+00 %
-:CHARG: CLM CHARGE /ATOM 10.35918 DISTAN 7.127E-01 %
- Step History
- 1 3.5000E-02 9.5799E-01 1.0000E+00 2.5000E+00
- 2 8.7500E-02 8.9381E-01 1.0000E+00 1.0000E+00
- 3 9.4503E-02 3.9153E-01 5.8294E-01 1.0000E+00
- 4 1.2387E-01 5.0219E-01 7.5121E-01 1.0000E+00
- 5 1.7255E-01 1.0000E+00 8.6930E-01 1.0000E+00
-:INFO : Number of Memory Steps 5 Skipping 0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 3.369702E+00 0.000000E+00 9.058840E-01 3.643888E+00 7.013555E+00 0.000000E+00
- 2 1.859635E-01 0.000000E+00 9.106589E-01 1.112104E+00 1.298056E+00 0.000000E+00
- 3 7.136138E-02 0.000000E+00 9.185333E-01 2.434840E-01 3.148742E-01 0.000000E+00
- 4 4.703533E-05 0.000000E+00 4.430829E-01 4.811194E-04 5.408539E-04 0.000000E+00
- 5 1.006845E-15 0.000000E+00 4.489151E-01 4.264125E-05 4.796544E-05 0.000000E+00
-
-:INFO : <Y>/<S> 0.123D+01 0.108D+01
-:INFO : Ratio Explained 7.541E-03
-Expected diagonalization 4.8718E-05 2.5000E-04
-:INFO : Singular value 7.014E+00 Weight 1.000E+00 Projections 1.780E+01 9.305E-02
-:INFO : Singular value 1.300E+00 Weight 1.000E+00 Projections -2.430E+00 4.562E-01
-:INFO : Singular value 3.144E-01 Weight 1.000E+00 Projections -1.507E+01 -1.281E+00
-:INFO : Singular value 5.412E-04 Weight 8.242E-01 Projections 7.838E-01 2.322E+01
-:INFO : Singular value 4.793E-05 Weight 3.546E-02 Projections -1.511E+00 -3.453E+00
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 65.51 2.373E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 50.71 1.383E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 0.87
-:INFO : Bounds 0.251D+00 0.200D+00 0.197D+00 0.197D+00
-:DIRM : MEMORY 5/8 RESCALE 4.39 RED 0.692 PRED 0.869 NEXT 0.762 COND 1.38E+00
-:INFOA : Angle MSEC to MSR1 Full 6.25
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 3.976E-01 |PRATT|= 6.837E-01 ANGLE= 11.1 DEGREES
-:DIRQ : |MSR1|= 4.063E-01 |PRATT|= 9.597E-01 ANGLE= 14.5 DEGREES
-:DIR : |MSR1|= 5.685E-01 |PRATT|= 1.178E+00 ANGLE= 15.9 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.197 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 98.9265790
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8259528
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9765827
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9819005
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9911780
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9931459
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 4.0044752
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9975436
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9929706
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9956201
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9940764
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9929652
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9977120
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9989325
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.26828800
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 106.051 0.000 0.000 -106.051 partial forces
-:FOR002: 2.ATOM 61.182 -53.465 29.744 0.000 partial forces
-:FOR003: 3.ATOM 14.718 2.904 14.429 0.000 partial forces
-:FOR004: 4.ATOM 6.564 0.065 -6.563 0.000 partial forces
-:FOR005: 5.ATOM 0.673 0.000 0.000 -0.673 partial forces
-:FOR006: 6.ATOM 20.836 0.000 0.000 20.836 partial forces
-:FOR007: 7.ATOM 8.473 0.000 0.000 -8.473 partial forces
-:FOR008: 8.ATOM 19.207 0.000 0.000 -19.207 partial forces
-:FOR009: 9.ATOM 10.453 0.000 0.000 10.453 partial forces
-:FOR010: 10.ATOM 5.681 0.000 0.000 5.681 partial forces
-:FOR011: 11.ATOM 4.046 0.000 0.000 -4.046 partial forces
-:FOR012: 12.ATOM 8.603 -1.620 8.449 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -53.025 91.843 0.000 partial forces
-:FCA002: 2.ATOM -53.465 29.744 0.000 partial forces
-:FCA003: 3.ATOM 2.904 14.429 0.000 partial forces
-:FCA004: 4.ATOM 0.065 -6.563 0.000 partial forces
-:FCA005: 5.ATOM -0.336 -0.582 0.000 partial forces
-:FCA006: 6.ATOM 10.418 18.044 0.000 partial forces
-:FCA007: 7.ATOM -8.473 0.000 0.000 partial forces
-:FCA008: 8.ATOM -9.604 -16.634 0.000 partial forces
-:FCA009: 9.ATOM 10.453 0.000 0.000 partial forces
-:FCA010: 10.ATOM 2.841 4.920 0.000 partial forces
-:FCA011: 11.ATOM -4.046 0.000 0.000 partial forces
-:FCA012: 12.ATOM -1.620 8.449 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -61.228489414 61.228489414 0.000000000 partial forces
-:FGL002: 2.ATOM -61.736247501 -1.124412652 0.000000000 partial forces
-:FGL003: 3.ATOM 3.353503416 16.105283655 0.000000000 partial forces
-:FGL004: 4.ATOM 0.075067778 -6.525839290 0.000000000 partial forces
-:FGL005: 5.ATOM -0.388281579 -0.776563157 0.000000000 partial forces
-:FGL006: 6.ATOM 12.029436997 24.058873994 0.000000000 partial forces
-:FGL007: 7.ATOM -9.783380141 -4.891690071 0.000000000 partial forces
-:FGL008: 8.ATOM -11.089352182 -22.178704365 0.000000000 partial forces
-:FGL009: 9.ATOM 12.070078863 6.035039431 0.000000000 partial forces
-:FGL010: 10.ATOM 3.280162517 6.560325033 0.000000000 partial forces
-:FGL011: 11.ATOM -4.671989113 -2.335994556 0.000000000 partial forces
-:FGL012: 12.ATOM -1.870651645 7.513564572 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE007: 7. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11507E+01
-:EFG001: EFG = 4.19055 *10**21 V / m**2
- V20 TOT/SRF= 3.62913 0.16536
- V22 TOT/SRF= 1.33128 -0.96530
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.76400 0.00000 0.00000 -0.76400 0.00000 0.00000
- 0.00000 -3.42655 0.00000 0.00000 -3.42655 0.00000
- 0.00000 0.00000 4.19055 0.00000 0.00000 4.19055
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.63537
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11678E+01
-:EFG002: EFG = 2.16029 *10**21 V / m**2
- V20 TOT/SRF= 1.87086 -1.02056
- V22 TOT/SRF= 0.32949 -0.09868
- V22M TOT/SRF= -0.45308 -0.04486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.75066 -0.45308 0.00000 -0.51993 0.00000 0.00000
- -0.45308 -1.40963 0.00000 0.00000 -1.64036 0.00000
- 0.00000 0.00000 2.16029 0.00000 0.00000 2.16029
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5092 0.0000
- -0.5092 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.0
-
-:ETA002: ASYMM. ETA = 0.51865
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11555E+01
-:EFG003: EFG = 2.19889 *10**21 V / m**2
- V20 TOT/SRF= 1.90430 -0.97759
- V22 TOT/SRF= 0.46708 -0.00443
- V22M TOT/SRF= -0.08548 0.01859
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.63237 -0.08548 0.00000 -0.62461 0.00000 0.00000
- -0.08548 -1.56652 0.00000 0.00000 -1.57428 0.00000
- 0.00000 0.00000 2.19889 0.00000 0.00000 2.19889
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0908 0.0000
- -0.0908 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 5.2
-
-:ETA003: ASYMM. ETA = 0.43188
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11460E+01
-:EFG004: EFG = 2.56933 *10**21 V / m**2
- V20 TOT/SRF= 2.22511 -0.96460
- V22 TOT/SRF= 0.02908 -0.00841
- V22M TOT/SRF= -0.14913 -0.00138
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.25558 -0.14913 0.00000 -1.13272 0.00000 0.00000
- -0.14913 -1.31375 0.00000 0.00000 -1.43661 0.00000
- 0.00000 0.00000 2.56933 0.00000 0.00000 2.56933
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8238 0.0000
- -0.8238 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 39.5
-
-:ETA004: ASYMM. ETA = 0.11827
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11431E+01
-:EFG005: EFG = 2.48121 *10**21 V / m**2
- V20 TOT/SRF= -1.13824 0.48648
- V22 TOT/SRF= 1.82404 -0.83713
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.48121 0.00000 0.00000 2.48121 0.00000 0.00000
- 0.00000 -1.16688 0.00000 0.00000 -1.16688 0.00000
- 0.00000 0.00000 -1.31433 0.00000 0.00000 -1.31433
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.05943
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11457E+01
-:EFG006: EFG = 1.85624 *10**21 V / m**2
- V20 TOT/SRF= -1.09212 0.51862
- V22 TOT/SRF= 1.22570 -0.92618
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.85624 0.00000 0.00000 1.85624 0.00000 0.00000
- 0.00000 -0.59516 0.00000 0.00000 -0.59516 0.00000
- 0.00000 0.00000 -1.26108 0.00000 0.00000 -1.26108
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.35874
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11512E+01
-:EFG007: EFG = 2.63918 *10**21 V / m**2
- V20 TOT/SRF= -1.14290 0.47537
- V22 TOT/SRF= 1.97933 -0.85583
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63918 0.00000 0.00000 2.63918 0.00000 0.00000
- 0.00000 -1.31948 0.00000 0.00000 -1.31948 0.00000
- 0.00000 0.00000 -1.31970 0.00000 0.00000 -1.31970
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.00009
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11405E+01
-:EFG008: EFG = 2.76706 *10**21 V / m**2
- V20 TOT/SRF= -1.24658 0.48880
- V22 TOT/SRF= 2.04734 -0.81967
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.76706 0.00000 0.00000 2.76706 0.00000 0.00000
- 0.00000 -1.32762 0.00000 0.00000 -1.32762 0.00000
- 0.00000 0.00000 -1.43943 0.00000 0.00000 -1.43943
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.04041
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11421E+01
-:EFG009: EFG = 2.49790 *10**21 V / m**2
- V20 TOT/SRF= -1.03443 0.48811
- V22 TOT/SRF= 1.90067 -0.83847
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.49790 0.00000 0.00000 2.49790 0.00000 0.00000
- 0.00000 -1.30345 0.00000 0.00000 -1.30345 0.00000
- 0.00000 0.00000 -1.19445 0.00000 0.00000 -1.19445
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04363
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11426E+01
-:EFG010: EFG = 2.65475 *10**21 V / m**2
- V20 TOT/SRF= -1.15053 0.48026
- V22 TOT/SRF= 1.99049 -0.82975
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.65475 0.00000 0.00000 2.65475 0.00000 0.00000
- 0.00000 -1.32623 0.00000 0.00000 -1.32623 0.00000
- 0.00000 0.00000 -1.32852 0.00000 0.00000 -1.32852
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00086
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11362E+01
-:EFG011: EFG = 2.73854 *10**21 V / m**2
- V20 TOT/SRF= -1.20582 0.47176
- V22 TOT/SRF= 2.04236 -0.82690
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.73854 0.00000 0.00000 2.73854 0.00000 0.00000
- 0.00000 -1.34618 0.00000 0.00000 -1.34618 0.00000
- 0.00000 0.00000 -1.39236 0.00000 0.00000 -1.39236
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.01686
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11368E+01
-:EFG012: EFG = 2.43285 *10**21 V / m**2
- V20 TOT/SRF= 2.10691 -0.97890
- V22 TOT/SRF= 0.01167 0.00842
- V22M TOT/SRF= -0.03665 0.00551
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.20476 -0.03665 0.00000 -1.17796 0.00000 0.00000
- -0.03665 -1.22810 0.00000 0.00000 -1.25489 0.00000
- 0.00000 0.00000 2.43285 0.00000 0.00000 2.43285
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.7311 0.0000
- -0.7311 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 36.2
-
-:ETA012: ASYMM. ETA = 0.03162
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11291E+01
-:EFG013: EFG = 2.29436 *10**21 V / m**2
- V20 TOT/SRF= 1.98698 -0.98700
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.14718 0.00000 0.00000 -1.14718 0.00000 0.00000
- 0.00000 -1.14718 0.00000 0.00000 -1.14718 0.00000
- 0.00000 0.00000 2.29436 0.00000 0.00000 2.29436
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 238.003524826 0.000000000 0.000000000 -238.003524826
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 50.745123390 -44.174438180 -24.973717372 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 58.785128386 58.097635192 8.964156650 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 20.907302420 1.338892856 -20.864387371 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 7.639412969 0.000000000 0.000000000 7.639412969
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 70.223521488 0.000000000 0.000000000 70.223521488
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 6.244555277 0.000000000 0.000000000 6.244555277
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 11.232385678 0.000000000 0.000000000 -11.232385678
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 18.192895036 0.000000000 0.000000000 18.192895036
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 5.167672963 0.000000000 0.000000000 5.167672963
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 4.824362102 0.000000000 0.000000000 4.824362102
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 14.010608766 7.062601552 12.100281704 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8313135E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8313135E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7500639E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7500639E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7519944E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7519944E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7455038E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7455038E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7478580E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7478580E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.7697492E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.7697492E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7451019E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7451019E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7489781E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7489781E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7473644E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7473644E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7467001E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7467001E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7453008E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7453008E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7574208E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7574208E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7549568E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7549568E-03
-:DEN : DENSITY INTEGRAL = -1613.08050237 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.67447 0.12826
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.81246 -2.67447 -1.13799 v5,v5c,v5x 0.06927 0.12826 -0.05899
-:VZERY:v0,v0c,v0x -0.17576 0.00000 -0.17576 v5,v5c,v5x -0.17576 0.00000 -0.17576
-:VZERX:v0,v0c,v0x -0.27279 -0.08206 -0.19073 v5,v5c,v5x -0.12609 0.04069 -0.16679
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1300
- APW+lo
-:E1_0001: E( 1)= -0.6030
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2270
- APW+lo
-:E1_0002: E( 1)= -0.6870
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2290
- APW+lo
-:E1_0003: E( 1)= -0.6820
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2280
- APW+lo
-:E1_0004: E( 1)= -0.6810
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2270
- APW+lo
-:E1_0005: E( 1)= -0.6780
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2180
- APW+lo
-:E1_0006: E( 1)= -0.6650
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2300
- APW+lo
-:E1_0007: E( 1)= -0.6830
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2230
- APW+lo
-:E1_0008: E( 1)= -0.6770
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2260
- APW+lo
-:E1_0009: E( 1)= -0.6770
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2260
- APW+lo
-:E1_0010: E( 1)= -0.6790
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2210
- APW+lo
-:E1_0011: E( 1)= -0.6750
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2230
- APW+lo
-:E1_0012: E( 1)= -0.6720
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.3593
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2200
- APW+lo
-:E1_0013: E( 1)= -0.6650
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6488022 -1.5876110 -1.5876110 -1.5808738 -1.5808738
-:EIG00006: -1.5771128 -1.5523991 -1.4474519 -1.4469554 -1.4469554
-:EIG00011: -1.4406942 -1.4406942 -1.4143127 -1.3806160 -1.3806160
-:EIG00016: -1.3779114 -1.3718300 -1.3718300 -1.3154855 -1.2209867
-:EIG00021: -1.2168646 -1.2168646 -1.2137909 -1.2137909 -1.1716115
-:EIG00026: -1.1417745 -1.1417745 -1.1415707 -1.1216858 -1.1216858
-:EIG00031: -1.0833630 -1.0426560 -1.0414669 -1.0414669 -1.0220763
-:EIG00036: -1.0220763 -0.9451823 -0.8657711 -0.8650690 -0.8650690
-:EIG00041: -0.8590816 -0.8590816 -0.8491048 -0.8490760 -0.8463166
-:EIG00046: -0.8463166 -0.8121075 -0.8121075 -0.7589726 -0.7509588
-
-:EIG00051: -0.7435635 -0.7414151 -0.7414151 -0.7121892 -0.7121892
-:EIG00056: -0.6983964 -0.6744789 -0.6744789 -0.6690062 -0.6690062
-:EIG00061: -0.6661788 -0.6559638 -0.6541753 -0.6541753 -0.6470746
-:EIG00066: -0.6465790 -0.6465790 -0.6463962 -0.6461679 -0.6461679
-:EIG00071: -0.6400930 -0.5666713 -0.5666713 -0.5267357 -0.5187262
-:EIG00076: -0.5187262 -0.5143946 -0.5142765 -0.5133304 -0.5133304
-:EIG00081: -0.5117145 -0.5117145 -0.5096862 -0.4850143 -0.4469515
-:EIG00086: -0.4469515 -0.4440103 -0.4430267 -0.4430267 -0.4155231
-:EIG00091: -0.4155231 -0.3861203 -0.2970182 -0.2967789 -0.2967789
-:EIG00096: -0.2929914 -0.2929914 -0.2135396 -0.1928806 -0.1928806
-
-:EIG00101: -0.0896368 -0.0858610 -0.0858610 -0.0803663 -0.0803663
-:EIG00106: -0.0260632 0.0493348 0.0531743 0.0531743 0.0589507
-:EIG00111: 0.0630152 0.0630152 0.0999107 0.1100960 0.1204419
-:EIG00116: 0.1421943 0.1421943 0.1433158 0.1437831 0.1437831
-:EIG00121: 0.1517787 0.1847453 0.1853917 0.1916284 0.1916284
-:EIG00126: 0.1958508 0.1958508 0.1962705 0.1962705 0.1965952
-:EIG00131: 0.1968187 0.1968187 0.1977445 0.2064717 0.2064717
-:EIG00136: 0.2070263 0.2073274 0.2073274 0.2086137 0.2137828
-:EIG00141: 0.2793858 0.2805304 0.2805304 0.2814205 0.2814205
-:EIG00146: 0.2815321 0.3088621 0.3088621 0.3094758 0.3096975
-
-:EIG00151: 0.3096975 0.3117822 0.3306489 0.3313992 0.3321420
-:EIG00156: 0.3321420 0.3339571 0.3339571 0.3397971 0.3437345
-:EIG00161: 0.3549096 0.3550098 0.3550098 0.3585866 0.3585866
-:EIG00166: 0.3808246 0.3850177 0.3864843 0.3871580 0.3871580
-:EIG00171: 0.3874690 0.3874690 0.3909237 0.4007361 0.4007975
-:EIG00176: 0.4007975 0.4015524 0.4015524 0.4021437 0.4195096
-:EIG00181: 0.4209934 0.4209934 0.4266376 0.4266376 0.4271131
-:EIG00186: 0.4272304 0.4272304 0.4289882 0.4289882 0.4321221
-:EIG00191: 0.4339515 0.4339515 0.4346091 0.4346091 0.4349573
-:EIG00196: 0.4384980 0.4508513 0.4618330 0.4618330 0.4696546
-
-:EIG00201: 0.4702375 0.4702375 0.4704373 0.4704373 0.4718753
-:EIG00206: 0.4743521 0.4743521 0.4768521 0.4768521 0.4802807
-:EIG00211: 0.4802807 0.4809062 0.4817056 0.4817056 0.4817935
-:EIG00216: 0.4851903 0.4851903 0.4856345 0.4856345 0.4856398
-:EIG00221: 0.4861993 0.4870168 0.4981703 0.4981703 0.4982495
-:EIG00226: 0.4982495 0.4988919 0.4990097 0.5011754 0.5015871
-:EIG00231: 0.5015871 0.5026636 0.5026636 0.5064528 0.5586182
-:EIG00236: 0.5656141 0.5681520 0.5681520 0.5685652 0.5685652
-:EIG00241: 0.5695501 0.5980169 0.5980169 0.5983649 0.5983649
-:EIG00246: 0.5986002 0.6002853 0.6071681 0.6091103 0.6172839
-
-:EIG00251: 0.6175878 0.6175878 0.6178178 0.6185211 0.6187295
-:EIG00256: 0.6187295 0.6191858 0.6191858 0.6203662 0.6203662
-:EIG00261: 0.6221631 0.6275456 0.6373641 0.6375450 0.6375450
-:EIG00266: 0.6421279 0.6421279 0.6446922 0.6450211 0.6450211
-:EIG00271: 0.6489333 0.6498475 0.6498475 0.6524910 0.6524910
-:EIG00276: 0.6534178 0.6534178 0.6539749 0.6720710 0.6726506
-:EIG00281: 0.6726506 0.6739953 0.6739953 0.6757847 0.6758117
-:EIG00286: 0.6906310 0.6906310 0.6911044 0.6919259 0.6919259
-:EIG00291: 0.6969486 0.6984759 0.7027725 0.7027725 0.7029763
-:EIG00296: 0.7039176 0.7039176 0.7065032 0.7073048 0.7073048
-
-:EIG00301: 0.7084972 0.7097415 0.7097415 0.7113369 0.7113369
-:EIG00306: 0.7121237 0.7124455 0.7124455 0.7141824 0.7148050
-:EIG00311: 0.7152959 0.7170967 0.7170967 0.7175710 0.7175710
-:EIG00316: 0.7180628 0.7232281 0.7267297 0.7267297 0.7657681
-:EIG00321: 0.7657681 0.7661899 0.7661899 0.7662628 0.7696455
-:EIG00326: 0.7731285 0.7748232 0.7748232 0.7752797 0.7752797
-:EIG00331: 0.7753599 0.7862875 0.7877252 0.7877683 0.7877683
-:EIG00336: 0.7879519 0.7880299 0.7880299 0.7882353 0.7882353
-:EIG00341: 0.7885161 0.7886913 0.7886913 0.7898205 0.8011741
-:EIG00346: 0.8059926 0.8066600 0.8066600 0.8071402 0.8072948
-
-:EIG00351: 0.8072948 0.8106893 0.8117289 0.8117289 0.8154070
-:EIG00356: 0.8154070 0.8172757 0.8172757 0.8339434 0.8539182
-:EIG00361: 0.8594963 0.8594963 0.8595222 0.8600261 0.8600261
-:EIG00366: 0.8700573 0.8700573 0.8724394 0.8724394 0.8728284
-:EIG00371: 0.8755875 0.8757906 0.8757906 0.8778656 0.8778656
-:EIG00376: 0.8778862 0.8780335 0.8783234 0.8783234 0.8803589
-:EIG00381: 0.8809760 0.8815474 0.8821543 0.8821543 0.8833536
-:EIG00386: 0.8833536 0.8839989 0.9003118 0.9004529 0.9004529
-:EIG00391: 0.9008650 0.9008650 0.9048654 0.9052871 0.9057137
-:EIG00396: 0.9057137 0.9058518 0.9059606 0.9059606 0.9067569
-
-:EIG00401: 0.9067569 0.9070253 0.9092102 0.9092102 0.9116038
-:EIG00406: 0.9203226 0.9242216 0.9242216 0.9252670 0.9252670
-:EIG00411: 0.9255201 0.9255201 0.9258330 0.9522428 0.9584211
-:EIG00416: 0.9584211 0.9585848 0.9585848 0.9589189 0.9616082
-:EIG00421: 0.9622835 0.9622835 0.9649868 0.9724093 0.9724093
-:EIG00426: 0.9809700 0.9812122 0.9812122 0.9815334 0.9823154
-:EIG00431: 0.9823154 0.9935338 0.9939217 0.9939217 0.9951923
-:EIG00436: 0.9951923 0.9955304 0.9986748 1.0020745 1.0020745
-:EIG00441: 1.0029694 1.0029694 1.0031916 1.0038823 1.0123418
-:EIG00446: 1.0125752 1.0125752 1.0127200 1.0127200 1.0170801
-
-:EIG00451: 1.0228199 1.0229668 1.0229668 1.0250749 1.0313289
-:EIG00456: 1.0313289 1.0317626 1.0317626 1.0319967 1.0323908
-:EIG00461: 1.0323908 1.0390711 1.0396755 1.0400558 1.0400558
-:EIG00466: 1.0460317 1.0460317 1.0513589 1.0585656 1.0598475
-:EIG00471: 1.0602868 1.0602868 1.0623265 1.0623265 1.0660696
-:EIG00476: 1.0660696 1.0666255 1.0714334 1.0714334 1.0806898
-:EIG00481: 1.0952649 1.1295299 1.1295299 1.1295995 1.1316187
-:EIG00486: 1.1316187 1.1480174 1.1538836 1.1545847 1.1545847
-:EIG00491: 1.1561242 1.1561242 1.1588320 1.1588320 1.1597658
-:EIG00496: 1.1648972 1.1662220 1.1662220 1.1807848 1.1815000
-
-:EIG00501: 1.1864949 1.1870428 1.1870428 1.1878839 1.1878839
-:EIG00506: 1.1920714 1.2021999 1.2021999 1.2034414 1.2064196
-:EIG00511: 1.2064196 1.2077831 1.2111926 1.2111926 1.2114039
-:EIG00516: 1.2114039 1.2117271 1.2133524 1.2172037 1.2173724
-:EIG00521: 1.2173724 1.2184910 1.2184910 1.2187790 1.2222782
-:EIG00526: 1.2222782 1.2257433 1.2257433 1.2266694 1.2286021
-:EIG00531: 1.2287233 1.2287233 1.2288358 1.2291665 1.2291665
-:EIG00536: 1.2292983 1.2292983 1.2324096 1.2328498 1.2382116
-:EIG00541: 1.2382116 1.2400933 1.2400951 1.2400951 1.2409349
-:EIG00546: 1.2414835 1.2414835 1.2415326 1.2417232 1.2421230
-
-:EIG00551: 1.2421230 1.2424059 1.2426174 1.2426174 1.2513733
-:EIG00556: 1.2513733 1.2546455 1.2581860 1.2743183 1.2743183
-:EIG00561: 1.2768735 1.2768735 1.2768919 1.2799751 1.2799751
-:EIG00566: 1.2802071 1.2803877 1.2803877 1.2817003 1.2843001
-:EIG00571: 1.2949090 1.2949171 1.2951730 1.2951730 1.2954851
-:EIG00576: 1.2954851 1.3030867 1.3030867 1.3035142 1.3164727
-:EIG00581: 1.3173140 1.3173140 1.3183674 1.3199242 1.3199242
-:EIG00586: 1.3240815 1.3240815 1.3243352 1.3243352 1.3249509
-:EIG00591: 1.3255585 1.3265736 1.3265736 1.3333545 1.3343351
-:EIG00596: 1.3370673 1.3370673 1.3464761 1.3470055 1.3470055
-
-:EIG00601: 1.3474571 1.3474571 1.3479350 1.3479350 1.3491010
-:EIG00606: 1.3493478 1.3493478 1.3530890 1.3530890 1.3540795
-:EIG00611: 1.3591087 1.3603432 1.3603432 1.3616515 1.3618913
-:EIG00616: 1.3622040 1.3622040 1.3630316 1.3667004 1.3672714
-:EIG00621: 1.3672714 1.3678288 1.3678288 1.3754698 1.3754698
-:EIG00626: 1.3759687 1.3760575 1.3763464 1.3763464 1.3767796
-:EIG00631: 1.3779706 1.3789616 1.3789616 1.3793942 1.3802416
-:EIG00636: 1.3802416 1.3802992 1.3805009 1.3805009 1.3809206
-:EIG00641: 1.3809206 1.3881638 1.3882370 1.3884829 1.3884829
-:EIG00646: 1.3995299 1.3995945 1.3995945 1.4220124 1.4251020
-
-:EIG00651: 1.4269303 1.4269303 1.4270130 1.4316938 1.4316938
-:EIG00656: 1.4321222 1.4327313 1.4327313 1.4331954 1.4331954
-:EIG00661: 1.4333502 1.4333502 1.4335341 1.4366477 1.4366477
-:EIG00666: 1.4385867 1.4428180 1.4467507 1.4490101 1.4492492
-:EIG00671: 1.4492492 1.4495864 1.4495864 1.4498987 1.4498987
-:EIG00676: 1.4509435 1.4566370 1.4566370 1.4637620 1.4653283
-:EIG00681: 1.4653283 1.4707872 1.4716804 1.4716804 1.4729531
-:EIG00686: 1.4741074 1.4741074 1.4751511 1.4759069 1.4759069
-:EIG00691: 1.4768380 1.4800917 1.4819996 1.4819996 1.4881018
-:EIG00696: 1.4885706 1.4885706 1.4888250 1.4888250 1.4964362
-
-:EIG00701: 1.4974251 1.4974251 1.4982824 1.5024106 1.5028109
-:EIG00706: 1.5028109 1.5036373 1.5039332 1.5039332 1.5039379
-:EIG00711: 1.5044577 1.5044577 1.5045012 1.5045012 1.5063698
-:EIG00716: 1.5063698 1.5098105 1.5237424 1.5241956 1.5241956
-:EIG00721: 1.5261645 1.5261645 1.5291995 1.5292166 1.5292166
-:EIG00726: 1.5305443 1.5415848 1.5465488 1.5465488 1.5501991
-:EIG00731: 1.5525725 1.5525725 1.5528948 1.5536049 1.5536049
-:EIG00736: 1.5590190 1.5597467 1.5744875 1.5744875 1.5758746
-:EIG00741: 1.5760893 1.5760893 1.5765844 1.5765844 1.5767872
-:EIG00746: 1.5767872 1.5802154 1.5811737 1.5811737 1.5815729
-
-:EIG00751: 1.5818382 1.5820044 1.5820044 1.5820713 1.5835379
-:EIG00756: 1.5835379 1.5859358 1.5930862 1.5953535 1.6023438
-:EIG00761: 1.6023438 1.6030588 1.6030588 1.6036307 1.6036307
-:EIG00766: 1.6040557 1.6091589 1.6091589 1.6124795 1.6129404
-:EIG00771: 1.6151626 1.6162422 1.6173783 1.6173783 1.6199741
-:EIG00776: 1.6199741 1.6272786 1.6399306 1.6401452 1.6401452
-:EIG00781: 1.6405605 1.6405605 1.6426437 1.6438205 1.6438205
-:EIG00786: 1.6480587 1.6481682 1.6481682 1.6486929 1.6486929
-:EIG00791: 1.6488837 1.6491473 1.6491473 1.6492536 1.6545967
-:EIG00796: 1.6545967 1.6586716 1.6597500 1.6597500 1.6598473
-
-:EIG00801: 1.6600885 1.6600885 1.6607286 1.6612060 1.6612060
-:EIG00806: 1.6615474 1.6615474 1.6619604 1.6619615 1.6619615
-:EIG00811: 1.6639026 1.6645670 1.6672424 1.6672424 1.6733536
-:EIG00816: 1.6772897 1.6871599 1.6917367 1.6917367 1.6951108
-:EIG00821: 1.6951108 1.6960448 1.6962436 1.6962436 1.7005187
-:EIG00826: 1.7012551 1.7012551 1.7034376 1.7062186 1.7062186
-:EIG00831: 1.7090422 1.7262542 1.7266604 1.7266604 1.7275844
-:EIG00836: 1.7275844 1.7317428 1.7406698 1.7548951 1.7548951
-:EIG00841: 1.7562851 1.7570198 1.7570198 1.7586699 1.7586699
-:EIG00846: 1.7591967 1.7595894 1.7595894 1.7603901 1.7656967
-
-:EIG00851: 1.7656967 1.7664372 1.7717258 1.7717696 1.7717696
-:EIG00856: 1.7740126 1.7740126 1.7794243 1.7802602 1.7802602
-:EIG00861: 1.7843234 1.7845177 1.7845177 1.7845572 1.7853166
-:EIG00866: 1.7854258 1.7860335 1.7860335 1.7863669 1.7863669
-:EIG00871: 1.7866409 1.7866409 1.7901242 1.7902376 1.7902376
-:EIG00876: 1.7950459 1.7950459 1.7973545 1.7973825 1.7973825
-:EIG00881: 1.7990081 1.8028771 1.8037085 1.8037085 1.8112355
-:EIG00886: 1.8129820 1.8283587 1.8293725 1.8293725 1.8296362
-:EIG00891: 1.8296362 1.8337035 1.8370309 1.8371034 1.8371034
-:EIG00896: 1.8375294 1.8375294 1.8480999 1.8480999 1.8485646
-
-:EIG00901: 1.8499149 1.8535967 1.8535967 1.8582569 1.8661011
-:EIG00906: 1.8661011 1.8676494 1.8676494 1.8689028 1.8710057
-:EIG00911: 1.8710057 1.8772825 1.8773725 1.8773725 1.8818807
-:EIG00916: 1.8852171 1.8852171 1.8854427 1.8871473 1.8871473
-:EIG00921: 1.8930066 1.9010125 1.9010125 1.9032245 1.9032245
-:EIG00926: 1.9034374 1.9039358 1.9040089 1.9040089 1.9040226
-:EIG00931: 1.9058414 1.9058414 1.9094474 1.9112465 1.9133211
-:EIG00936: 1.9133211 1.9220723 1.9220723 1.9242619 1.9242619
-:EIG00941: 1.9251265 1.9252596 1.9253263 1.9253263 1.9280970
-:EIG00946: 1.9280970 1.9285817 1.9315603 1.9363763 1.9363763
-
-:EIG00951: 1.9367113 1.9373052 1.9373052 1.9437307 1.9437307
-:EIG00956: 1.9448668 1.9453344 1.9458229 1.9458229 1.9495209
-:EIG00961: 1.9510162 1.9510162 1.9520346 1.9520346 1.9527306
-:EIG00966: 1.9561784 1.9564036 1.9564440 1.9564440 1.9567742
-:EIG00971: 1.9574870 1.9574870 1.9607153 1.9643722 1.9643722
-:EIG00976: 1.9648553 1.9652212 1.9652323 1.9652323 1.9654066
-:EIG00981: 1.9654066 1.9657559 1.9664629 1.9664629 1.9665662
-:EIG00986: 1.9699235 1.9709254 1.9709254 1.9738559 1.9738559
-:EIG00991: 1.9744695 1.9744695 1.9748184 1.9748184 1.9753074
-:EIG00996: 1.9814922 1.9823962 1.9914927 1.9914927 1.9924267
-
-:EIG01001: 1.9979492 1.9979492 2.0004843 2.0004843 2.0089789
-:EIG01006: 2.0118216 2.0126945 2.0126945 2.0187756 2.0187756
-:EIG01011: 2.0191366 2.0192315 2.0192315 2.0220976 2.0225056
-:EIG01016: 2.0226092 2.0236160 2.0236160 2.0257777 2.0257777
-:EIG01021: 2.0367758 2.0475390 2.0475390 2.0476400 2.0485192
-:EIG01026: 2.0486442 2.0486442 2.0497542 2.0504467 2.0505436
-:EIG01031: 2.0505436 2.0531738 2.0531738 2.0545572 2.0545572
-:EIG01036: 2.0545579 2.0556873 2.0556873 2.0587960 2.0591692
-:EIG01041: 2.0591692 2.0595539 2.0620707 2.0620707 2.0623300
-:EIG01046: 2.0623300 2.0632108 2.0632108 2.0634891 2.0674350
-
-:EIG01051: 2.0738899 2.0747106 2.0747106 2.0750263 2.0750263
-:EIG01056: 2.0770016 2.0917096 2.0918460 2.0918460 2.0973970
-:EIG01061: 2.0985766 2.0985766 2.1046841 2.1080567 2.1080567
-:EIG01066: 2.1088593 2.1088593 2.1089711 2.1097158 2.1113200
-:EIG01071: 2.1113200 2.1123297 2.1155272 2.1155272 2.1158473
-:EIG01076: 2.1158473 2.1171399 2.1178276 2.1183630 2.1183630
-:EIG01081: 2.1197936 2.1197936 2.1201019 2.1201019 2.1205382
-:EIG01086: 2.1218308 2.1283836 2.1458056 2.1458056 2.1499180
-:EIG01091: 2.1513609 2.1518461 2.1518461 2.1522246 2.1526718
-:EIG01096: 2.1526718 2.1575579 2.1581755 2.1581755 2.1591990
-
-:EIG01101: 2.1593041 2.1593041 2.1594937 2.1594937 2.1595342
-:EIG01106: 2.1595342 2.1596903 2.1597590 2.1600001 2.1600001
-:EIG01111: 2.1612762 2.1619804 2.1619804 2.1662428 2.1662428
-:EIG01116: 2.1688747 2.1695868 2.1715088 2.1715088 2.1718977
-:EIG01121: 2.1732135 2.1732135 2.1776222 2.1776222 2.1778099
-:EIG01126: 2.1820913 2.1832036 2.1832036 2.1832808 2.1832808
-:EIG01131: 2.1836151 2.1836151 2.1838923 2.1841683 2.1841683
-:EIG01136: 2.1842646 2.1856229 2.1920941 2.1920941 2.1933322
-:EIG01141: 2.1940857 2.1969302 2.1969302 2.1985954 2.1989637
-:EIG01146: 2.1989637 2.1993790 2.2000631 2.2000631 2.2017259
-
-:EIG01151: 2.2060134 2.2060134 2.2061637 2.2061637 2.2061995
-:EIG01156: 2.2065153 2.2073908 2.2073908 2.2074779 2.2087063
-:EIG01161: 2.2090891 2.2090891 2.2104400 2.2104400 2.2104445
-:EIG01166: 2.2130247 2.2145585 2.2145585 2.2167770 2.2181153
-:EIG01171: 2.2181153 2.2189115 2.2189115 2.2191688 2.2191688
-:EIG01176: 2.2194149 2.2212202 2.2212202 2.2212915 2.2215141
-:EIG01181: 2.2220856 2.2220856 2.2244909 2.2244909 2.2245408
-:EIG01186: 2.2249335 2.2249335 2.2252006 2.2294324 2.2302563
-:EIG01191: 2.2419098 2.2419098 2.2442305 2.2442305 2.2446848
-:EIG01196: 2.2453764 2.2461803 2.2461803 2.2477073 2.2477073
-
-:EIG01201: 2.2485673 2.2497003 2.2497003 2.2508015 2.2520959
-:EIG01206: 2.2525614 2.2529557 2.2529557 2.2585974 2.2585974
-:EIG01211: 2.2729985 2.2729985 2.2734449 2.2734449 2.2745218
-:EIG01216: 2.2770387 2.2919934 2.3041819 2.3041819 2.3052859
-:EIG01221: 2.3081426 2.3081426 2.3358929 2.3416098 2.3416098
-:EIG01226: 2.3438893 2.3441670 2.3441670 2.3469296 2.3481525
-:EIG01231: 2.3481525 2.3503201 2.3512303 2.3512303 2.3520140
-:EIG01236: 2.3567504 2.3579928 2.3579928 2.3585546 2.3585546
-:EIG01241: 2.3627744 2.3808395 2.3808395 2.3810912 2.3813043
-:EIG01246: 2.3813043 2.3873722 2.3941302 2.3941302 2.3946989
-
-:EIG01251: 2.3946989 2.3948248 2.3965577 2.3965577 2.3967439
-:EIG01256: 2.3972289 2.3975773 2.3975773 2.3978854 2.3980015
-:EIG01261: 2.3980015 2.3990314 2.3990526 2.3990526 2.4038107
-:EIG01266: 2.4038107 2.4067060 2.4072810 2.4083554 2.4083554
-:EIG01271: 2.4107123 2.4107123 2.4149131 2.4156478 2.4160440
-:EIG01276: 2.4160440 2.4167869 2.4168407 2.4168407 2.4172856
-:EIG01281: 2.4172856 2.4176345 2.4198377 2.4198377 2.4198535
-:EIG01286: 2.4198937 2.4198937 2.4216600 2.4217105 2.4217105
-:EIG01291: 2.4221530 2.4227343 2.4227343 2.4266860 2.4266860
-:EIG01296: 2.4327215 2.4347522 2.4394133 2.4394133 2.4395081
-
-:EIG01301: 2.4395081 2.4397520 2.4403553 2.4403553 2.4403638
-:EIG01306: 2.4408420 2.4408420 2.4448111 2.4523221 2.4523221
-:EIG01311: 2.4534158 2.4538602 2.4538602 2.4540677 2.4556724
-:EIG01316: 2.4556724 2.4595974 2.4597032 2.4597032 2.4604783
-:EIG01321: 2.4701178 2.4701178 2.4701435 2.4701435 2.4707020
-:EIG01326: 2.4707020 2.4710041 2.4710298 2.4710816 2.4710816
-:EIG01331: 2.4723581 2.4723581 2.4723907 2.4776825 2.4803252
-:EIG01336: 2.4833321 2.4842322 2.4842322 2.4889694 2.4902153
-:EIG01341: 2.4902153 2.4915316 2.4915316 2.4966729
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.443027 -0.387451 2.00000000
-:BAN00090: 90 -0.421073 -0.386540 2.00000000
-:BAN00091: 91 -0.418940 -0.379517 2.00000000
-:BAN00092: 92 -0.386120 -0.359011 2.00000000
-:BAN00093: 93 -0.370195 -0.297018 2.00000000
-:BAN00094: 94 -0.370146 -0.296779 2.00000000
-:BAN00095: 95 -0.363783 -0.296779 2.00000000
-:BAN00096: 96 -0.328446 -0.288703 2.00000000
-:BAN00097: 97 -0.292991 -0.258944 2.00000000
-:BAN00098: 98 -0.214087 -0.204750 1.86186423
-:BAN00099: 99 -0.205292 -0.192881 0.13813576
-:BAN00100: 100 -0.197329 -0.184166 0.00000000
-:BAN00101: 101 -0.146217 -0.089637 0.00000000
-:BAN00102: 102 -0.087823 -0.060760 0.00000000
-:BAN00103: 103 -0.085861 -0.047736 0.00000000
-:BAN00104: 104 -0.080366 -0.030394 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2051075543
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.847318
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6613 1.1617 0.0209 0.0030 0.3829 0.4889 0.2897 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6613 -1.1715 1.1617 -0.6380 0.0209 -0.8060 0.0030 -0.8212
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.30669 -4.94112 4.63444 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.971161
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6464 1.2897 0.0304 0.0043 0.4600 0.4796 0.3501 0.0031 0.0097 0.0115 0.0023 0.0039
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6464 -1.2721 1.2897 -0.7286 0.0304 -0.7338 0.0043 -0.8246
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52861 -0.55760 -2.50534 4.03396 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.963919
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6450 1.2844 0.0299 0.0041 0.4563 0.4823 0.3457 0.0031 0.0108 0.0107 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6450 -1.2605 1.2844 -0.7152 0.0299 -0.7490 0.0041 -0.8432
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.42140 -0.11969 -2.72573 4.14715 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.975174
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6454 1.2951 0.0301 0.0041 0.4763 0.4780 0.3411 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6454 -1.2536 1.2951 -0.7067 0.0301 -0.7386 0.0041 -0.8346
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.24057 -0.21887 -2.31641 4.55698 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.972503
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6445 1.2929 0.0301 0.0041 0.3406 0.4737 0.4785 0.0089 0.0051 0.0023 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6445 -1.2515 1.2929 -0.7046 0.0301 -0.7382 0.0041 -0.8345
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.53738 -2.15337 -2.38398 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.988409
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6455 1.3078 0.0308 0.0043 0.3602 0.4647 0.4829 0.0087 0.0051 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6455 -1.2552 1.3078 -0.7026 0.0308 -0.7533 0.0043 -0.8434
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.80490 -1.44874 -2.35618 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.981842
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6460 1.3010 0.0303 0.0043 0.3404 0.4800 0.4805 0.0085 0.0051 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6460 -1.2595 1.3010 -0.7124 0.0303 -0.7460 0.0043 -0.8366
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.67894 -2.32194 -2.35699 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.975701
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6456 1.2951 0.0307 0.0041 0.3368 0.4786 0.4800 0.0093 0.0051 0.0023 0.0029 0.0107
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6456 -1.2485 1.2951 -0.7023 0.0307 -0.7275 0.0041 -0.8264
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.77386 -2.35600 -2.41785 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.974401
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6445 1.2950 0.0301 0.0041 0.3408 0.4789 0.4755 0.0093 0.0051 0.0023 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6445 -1.2513 1.2950 -0.7035 0.0301 -0.7385 0.0041 -0.8353
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.55953 -2.36838 -2.19115 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.977125
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6455 1.2967 0.0304 0.0041 0.3383 0.4790 0.4793 0.0089 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6455 -1.2506 1.2967 -0.7038 0.0304 -0.7353 0.0041 -0.8317
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.71889 -2.35538 -2.36352 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.977513
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6458 1.2966 0.0306 0.0041 0.3377 0.4789 0.4800 0.0087 0.0051 0.0024 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6458 -1.2439 1.2966 -0.6971 0.0306 -0.7241 0.0041 -0.8233
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.75286 -2.34112 -2.41173 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.975956
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6443 1.2966 0.0304 0.0041 0.4775 0.4779 0.3416 0.0031 0.0111 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6443 -1.2466 1.2966 -0.6981 0.0304 -0.7338 0.0041 -0.8306
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.26417 -0.06288 -2.28797 4.55214 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.979182
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6433 1.3009 0.0301 0.0041 0.3469 0.9538 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6433 -1.2402 1.3009 -0.6890 0.0301 -0.7281 0.0041 -0.8262
-:VZZ013: EFG INSIDE SPHERE 13 = 4.346371 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 195.999999
-
-:SUM : SUM OF EIGENVALUES = -170.074787090
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 171.730847291 0.000000000 0.000000000 171.730847291
-
-:1S 001: 1S -19.802948636 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.050176137 3.205540542 20.804673158 0.000000000
-
-:1S 002: 1S -19.731051605 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 39.673397478 -39.564437862 -2.938319943 0.000000000
-
-:1S 003: 1S -19.712700709 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.447412029 -2.069716158 13.287180488 0.000000000
-
-:1S 004: 1S -19.697434399 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 4.712242019 0.000000000 0.000000000 -4.712242019
-
-:1S 005: 1S -19.692643877 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 18.951626068 0.000000000 0.000000000 -18.951626068
-
-:1S 006: 1S -19.686862210 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.173797991 0.000000000 0.000000000 -1.173797991
-
-:1S 007: 1S -19.698268255 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 5.514148245 0.000000000 0.000000000 5.514148245
-
-:1S 008: 1S -19.690701783 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 8.024357106 0.000000000 0.000000000 -8.024357106
-
-:1S 009: 1S -19.689773634 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 1.590464623 0.000000000 0.000000000 -1.590464623
-
-:1S 010: 1S -19.692052720 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 3.086013745 0.000000000 0.000000000 -3.086013745
-
-:1S 011: 1S -19.686594652 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 6.330477732 -3.239630372 -5.438726264 0.000000000
-
-:1S 012: 1S -19.683047829 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.674314759 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975442
-:CINT Core integral, Spin Up atom 3 1.99975409
-:CINT Core integral, Spin Up atom 4 1.99975377
-:CINT Core integral, Spin Up atom 5 1.99975367
-:CINT Core integral, Spin Up atom 6 1.99975321
-:CINT Core integral, Spin Up atom 7 1.99975355
-:CINT Core integral, Spin Up atom 8 1.99975370
-:CINT Core integral, Spin Up atom 9 1.99975357
-:CINT Core integral, Spin Up atom 10 1.99975366
-:CINT Core integral, Spin Up atom 11 1.99975371
-:CINT Core integral, Spin Up atom 12 1.99975348
-:CINT Core integral, Spin Up atom 13 1.99975342
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.808614 0.000000 122.817639 127.626253
-:RTO002: 2 4.614182 0.000000 122.770335 127.384518
-:RTO003: 3 4.601504 0.000000 122.763363 127.364867
-:RTO004: 4 4.600102 0.000000 122.759956 127.360058
-:RTO005: 5 4.594938 0.000000 122.758045 127.352983
-:RTO006: 6 4.597721 0.000000 122.751479 127.349200
-:RTO007: 7 4.603636 0.000000 122.756688 127.360323
-:RTO008: 8 4.601544 0.000000 122.758715 127.360259
-:RTO009: 9 4.592243 0.000000 122.756629 127.348872
-:RTO010: 10 4.600864 0.000000 122.758468 127.359332
-:RTO011: 11 4.602992 0.000000 122.759176 127.362168
-:RTO012: 12 4.590347 0.000000 122.755795 127.346141
-:RTO013: 13 4.582856 0.000000 122.755375 127.338231
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.6191156
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8470763
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9709163
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9636725
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9749289
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9722559
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9881619
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9815943
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9754543
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9741555
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9768781
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9772675
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9757103
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9789362
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98795
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 98.9265790
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8259528
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9765827
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9819005
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9911780
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9931459
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 4.0044752
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9975436
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9929706
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9956201
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9940764
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9929652
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9977120
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9989325
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0279511
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0097284
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0219653
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0197039
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0250490
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0199125
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0193908
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0211530
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0257373
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0207789
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0190932
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0263623
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0240992
-
-:DIS : CHARGE DISTANCE ( 0.0279511 for atom 1 spin 1) 0.0209767
-:BIG check (qbig,qrms,qtot) 0.932D-02 0.153D-01 0.210D-01
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 6 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.72235 DISTAN 1.082E+00 %
-:CHARG: CLM CHARGE /ATOM 10.34424 DISTAN 2.926E-01 %
- Step History
- 1 3.5000E-02 9.5799E-01 1.0000E+00 2.5000E+00
- 2 8.7500E-02 8.9381E-01 1.0000E+00 1.0000E+00
- 3 9.4503E-02 3.9153E-01 5.8294E-01 1.0000E+00
- 4 1.2387E-01 5.0219E-01 7.5121E-01 1.0000E+00
- 5 1.7255E-01 6.9242E-01 8.6930E-01 1.0000E+00
- 6 1.9692E-01 1.0000E+00 7.6174E-01 1.0000E+00
-:INFO : Number of Memory Steps 6 Skipping 0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 3.665736E+00 0.000000E+00 9.239783E-01 3.795913E+00 7.456068E+00 0.000000E+00
- 2 6.980605E-01 0.000000E+00 9.295303E-01 1.664720E+00 2.297159E+00 0.000000E+00
- 3 1.035608E-01 0.000000E+00 9.436412E-01 4.944468E-01 6.700308E-01 0.000000E+00
- 4 8.360976E-03 0.000000E+00 6.312438E-01 4.453626E-02 5.207372E-02 0.000000E+00
- 5 2.723393E-05 0.000000E+00 5.097877E-01 3.632074E-04 3.918613E-04 0.000000E+00
- 6 3.498969E-16 0.000000E+00 5.375638E-01 2.098374E-05 2.204017E-05 0.000000E+00
-
-:INFO : <Y>/<S> 0.121D+01 0.104D+01
-:INFO : Ratio Explained 9.107E-04
-Expected diagonalization 2.9811E-05 2.5000E-04
-:INFO : Singular value 7.458E+00 Weight 1.000E+00 Projections 3.437E+00 4.332E-02
-:INFO : Singular value 2.298E+00 Weight 1.000E+00 Projections -1.293E+00 -1.258E-01
-:INFO : Singular value 6.699E-01 Weight 1.000E+00 Projections -2.074E+00 -5.321E-01
-:INFO : Singular value 5.206E-02 Weight 1.000E+00 Projections -1.621E-01 -8.231E-01
-:INFO : Singular value 3.924E-04 Weight 7.113E-01 Projections 3.864E-01 -4.163E+00
-:INFO : Singular value 2.201E-05 Weight 7.692E-03 Projections -5.856E-01 -3.162E-02
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 35.42 1.412E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 46.31 5.937E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 0.86
-:INFO : Bounds 0.306D+00 0.200D+00 0.396D+00 0.200D+00
-:DIRM : MEMORY 6/8 RESCALE 4.75 RED 0.381 PRED 0.762 NEXT 0.379 COND 1.24E+00
-:INFOA : Angle MSEC to MSR1 Full 0.93
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.718E-01 |PRATT|= 2.426E-01 ANGLE= 18.5 DEGREES
-:DIRQ : |MSR1|= 1.933E-01 |PRATT|= 3.935E-01 ANGLE= 27.9 DEGREES
-:DIR : |MSR1|= 2.586E-01 |PRATT|= 4.623E-01 ANGLE= 26.8 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.3709834
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8245892
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9684643
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9727681
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9816815
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9830019
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9942233
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9879758
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9834851
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9853354
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9843623
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9836071
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9871364
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9889743
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.23380808
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 66.273 0.000 0.000 -66.273 partial forces
-:FOR002: 2.ATOM 41.180 -40.969 -4.169 0.000 partial forces
-:FOR003: 3.ATOM 19.488 18.533 6.026 0.000 partial forces
-:FOR004: 4.ATOM 7.612 -0.731 -7.577 0.000 partial forces
-:FOR005: 5.ATOM 2.927 0.000 0.000 2.927 partial forces
-:FOR006: 6.ATOM 51.272 0.000 0.000 51.272 partial forces
-:FOR007: 7.ATOM 5.071 0.000 0.000 5.071 partial forces
-:FOR008: 8.ATOM 5.718 0.000 0.000 -5.718 partial forces
-:FOR009: 9.ATOM 10.169 0.000 0.000 10.169 partial forces
-:FOR010: 10.ATOM 3.577 0.000 0.000 3.577 partial forces
-:FOR011: 11.ATOM 1.738 0.000 0.000 1.738 partial forces
-:FOR012: 12.ATOM 7.681 3.823 6.662 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -33.136 57.394 0.000 partial forces
-:FCA002: 2.ATOM -40.969 -4.169 0.000 partial forces
-:FCA003: 3.ATOM 18.533 6.026 0.000 partial forces
-:FCA004: 4.ATOM -0.731 -7.577 0.000 partial forces
-:FCA005: 5.ATOM 1.464 2.535 0.000 partial forces
-:FCA006: 6.ATOM 25.636 44.403 0.000 partial forces
-:FCA007: 7.ATOM 5.071 0.000 0.000 partial forces
-:FCA008: 8.ATOM -2.859 -4.952 0.000 partial forces
-:FCA009: 9.ATOM 10.169 0.000 0.000 partial forces
-:FCA010: 10.ATOM 1.789 3.098 0.000 partial forces
-:FCA011: 11.ATOM 1.738 0.000 0.000 partial forces
-:FCA012: 12.ATOM 3.823 6.662 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -38.262548215 38.262548215 0.000000000 partial forces
-:FGL002: 2.ATOM -47.306808159 -27.822448294 0.000000000 partial forces
-:FGL003: 3.ATOM 21.400292935 16.725983174 0.000000000 partial forces
-:FGL004: 4.ATOM -0.843882060 -7.999147913 0.000000000 partial forces
-:FGL005: 5.ATOM 1.690002936 3.380005872 0.000000000 partial forces
-:FGL006: 6.ATOM 29.601842623 59.203685245 0.000000000 partial forces
-:FGL007: 7.ATOM 5.855206168 2.927603084 0.000000000 partial forces
-:FGL008: 8.ATOM -3.301425921 -6.602851842 0.000000000 partial forces
-:FGL009: 9.ATOM 11.741616222 5.870808111 0.000000000 partial forces
-:FGL010: 10.ATOM 2.065302198 4.130604396 0.000000000 partial forces
-:FGL011: 11.ATOM 2.007271784 1.003635892 0.000000000 partial forces
-:FGL012: 12.ATOM 4.414386880 8.868748880 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE008: 8. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11425E+01
-:EFG001: EFG = 4.38101 *10**21 V / m**2
- V20 TOT/SRF= 3.79406 0.17352
- V22 TOT/SRF= 1.29229 -0.99686
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.89821 0.00000 0.00000 -0.89821 0.00000 0.00000
- 0.00000 -3.48279 0.00000 0.00000 -3.48279 0.00000
- 0.00000 0.00000 4.38101 0.00000 0.00000 4.38101
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.58995
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11749E+01
-:EFG002: EFG = 2.18974 *10**21 V / m**2
- V20 TOT/SRF= 1.89637 -1.04427
- V22 TOT/SRF= 0.34714 -0.10078
- V22M TOT/SRF= -0.49590 -0.03794
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74772 -0.49590 0.00000 -0.48954 0.00000 0.00000
- -0.49590 -1.44201 0.00000 0.00000 -1.70020 0.00000
- 0.00000 0.00000 2.18974 0.00000 0.00000 2.18974
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5206 0.0000
- -0.5206 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.5
-
-:ETA002: ASYMM. ETA = 0.55288
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11709E+01
-:EFG003: EFG = 2.22526 *10**21 V / m**2
- V20 TOT/SRF= 1.92714 -1.00499
- V22 TOT/SRF= 0.51699 -0.00385
- V22M TOT/SRF= -0.08865 0.02044
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.59565 -0.08865 0.00000 -0.58810 0.00000 0.00000
- -0.08865 -1.62962 0.00000 0.00000 -1.63716 0.00000
- 0.00000 0.00000 2.22526 0.00000 0.00000 2.22526
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0851 0.0000
- -0.0851 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.9
-
-:ETA003: ASYMM. ETA = 0.47143
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11659E+01
-:EFG004: EFG = 2.63244 *10**21 V / m**2
- V20 TOT/SRF= 2.27976 -0.99171
- V22 TOT/SRF= 0.02810 -0.01030
- V22M TOT/SRF= -0.16885 0.00035
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28813 -0.16885 0.00000 -1.14505 0.00000 0.00000
- -0.16885 -1.34432 0.00000 0.00000 -1.48739 0.00000
- 0.00000 0.00000 2.63244 0.00000 0.00000 2.63244
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8474 0.0000
- -0.8474 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.3
-
-:ETA004: ASYMM. ETA = 0.13005
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11648E+01
-:EFG005: EFG = 2.54542 *10**21 V / m**2
- V20 TOT/SRF= -1.17472 0.50108
- V22 TOT/SRF= 1.86720 -0.85949
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.54542 0.00000 0.00000 2.54542 0.00000 0.00000
- 0.00000 -1.18897 0.00000 0.00000 -1.18897 0.00000
- 0.00000 0.00000 -1.35645 0.00000 0.00000 -1.35645
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06580
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11577E+01
-:EFG006: EFG = 1.88744 *10**21 V / m**2
- V20 TOT/SRF= -1.13486 0.53117
- V22 TOT/SRF= 1.23223 -0.94806
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.88744 0.00000 0.00000 1.88744 0.00000 0.00000
- 0.00000 -0.57701 0.00000 0.00000 -0.57701 0.00000
- 0.00000 0.00000 -1.31042 0.00000 0.00000 -1.31042
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.38857
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11693E+01
-:EFG007: EFG = 2.71527 *10**21 V / m**2
- V20 TOT/SRF= -1.18673 0.48519
- V22 TOT/SRF= 2.03012 -0.87912
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.71527 0.00000 0.00000 2.71527 0.00000 0.00000
- 0.00000 -1.34496 0.00000 0.00000 -1.34496 0.00000
- 0.00000 0.00000 -1.37032 0.00000 0.00000 -1.37032
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.00934
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11589E+01
-:EFG008: EFG = 2.84256 *10**21 V / m**2
- V20 TOT/SRF= -1.27311 0.50127
- V22 TOT/SRF= 2.10753 -0.84257
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.84256 0.00000 0.00000 2.84256 0.00000 0.00000
- 0.00000 -1.37250 0.00000 0.00000 -1.37250 0.00000
- 0.00000 0.00000 -1.47006 0.00000 0.00000 -1.47006
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03432
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11643E+01
-:EFG009: EFG = 2.56562 *10**21 V / m**2
- V20 TOT/SRF= -1.05508 0.50121
- V22 TOT/SRF= 1.95647 -0.86137
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.56562 0.00000 0.00000 2.56562 0.00000 0.00000
- 0.00000 -1.34732 0.00000 0.00000 -1.34732 0.00000
- 0.00000 0.00000 -1.21830 0.00000 0.00000 -1.21830
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.05029
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11649E+01
-:EFG010: EFG = 2.74321 *10**21 V / m**2
- V20 TOT/SRF= -1.18857 0.49395
- V22 TOT/SRF= 2.05699 -0.85164
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.74321 0.00000 0.00000 2.74321 0.00000 0.00000
- 0.00000 -1.37077 0.00000 0.00000 -1.37077 0.00000
- 0.00000 0.00000 -1.37244 0.00000 0.00000 -1.37244
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00061
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11576E+01
-:EFG011: EFG = 2.81815 *10**21 V / m**2
- V20 TOT/SRF= -1.24431 0.48478
- V22 TOT/SRF= 2.09974 -0.85039
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81815 0.00000 0.00000 2.81815 0.00000 0.00000
- 0.00000 -1.38134 0.00000 0.00000 -1.38134 0.00000
- 0.00000 0.00000 -1.43681 0.00000 0.00000 -1.43681
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.01968
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11578E+01
-:EFG012: EFG = 2.51562 *10**21 V / m**2
- V20 TOT/SRF= 2.17859 -1.00350
- V22 TOT/SRF= 0.01649 0.00962
- V22M TOT/SRF= -0.04302 0.00413
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.24131 -0.04302 0.00000 -1.21173 0.00000 0.00000
- -0.04302 -1.27430 0.00000 0.00000 -1.30388 0.00000
- 0.00000 0.00000 2.51562 0.00000 0.00000 2.51562
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.6876 0.0000
- -0.6876 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 34.5
-
-:ETA012: ASYMM. ETA = 0.03663
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11503E+01
-:EFG013: EFG = 2.35729 *10**21 V / m**2
- V20 TOT/SRF= 2.04147 -1.01445
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.17864 0.00000 0.00000 -1.17864 0.00000 0.00000
- 0.00000 -1.17864 0.00000 0.00000 -1.17864 0.00000
- 0.00000 0.00000 2.35729 0.00000 0.00000 2.35729
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 168.692287030 0.000000000 0.000000000 -168.692287030
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 64.624847422 -63.470599201 -12.159520606 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 42.046922205 39.598505066 14.138672620 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.675217829 -7.291785600 -16.101030653 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.296584875 0.000000000 0.000000000 9.296584875
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.193295078 0.000000000 0.000000000 48.193295078
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 7.654456063 0.000000000 0.000000000 -7.654456063
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 19.106099685 0.000000000 0.000000000 -19.106099685
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.592524297 0.000000000 0.000000000 11.592524297
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 0.657952923 0.000000000 0.000000000 0.657952923
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.856795572 0.000000000 0.000000000 6.856795572
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 7.304677853 5.405693087 4.912921817 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8453660E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8453660E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7588654E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7588654E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7592267E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7592267E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7555925E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7555925E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7582194E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7582194E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.7813776E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.7813776E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7579284E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7579284E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7578585E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7578585E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7596105E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7596105E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7577135E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7577135E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7575232E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7575232E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7648971E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7648971E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7662171E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7662171E-03
-:DEN : DENSITY INTEGRAL = -1607.65717827 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69237 0.12973
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83182 -2.69237 -1.13945 v5,v5c,v5x 0.00666 0.12973 -0.12308
-:VZERY:v0,v0c,v0x -0.17303 0.00000 -0.17303 v5,v5c,v5x -0.17303 0.00000 -0.17303
-:VZERX:v0,v0c,v0x -0.26018 -0.08330 -0.17688 v5,v5c,v5x -0.12417 0.04160 -0.16577
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1710
- APW+lo
-:E1_0001: E( 1)= -0.6380
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2720
- APW+lo
-:E1_0002: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2600
- APW+lo
-:E1_0003: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2540
- APW+lo
-:E1_0004: E( 1)= -0.7070
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2520
- APW+lo
-:E1_0005: E( 1)= -0.7050
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2550
- APW+lo
-:E1_0006: E( 1)= -0.7030
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2600
- APW+lo
-:E1_0007: E( 1)= -0.7120
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2480
- APW+lo
-:E1_0008: E( 1)= -0.7020
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2510
- APW+lo
-:E1_0009: E( 1)= -0.7040
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2510
- APW+lo
-:E1_0010: E( 1)= -0.7040
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2440
- APW+lo
-:E1_0011: E( 1)= -0.6970
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2470
- APW+lo
-:E1_0012: E( 1)= -0.6980
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2400
- APW+lo
-:E1_0013: E( 1)= -0.6890
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6653079 -1.6019918 -1.6019918 -1.5973757 -1.5973757
-:EIG00006: -1.5970289 -1.5631368 -1.4633365 -1.4625439 -1.4625439
-:EIG00011: -1.4558804 -1.4558804 -1.4325138 -1.3955873 -1.3955873
-:EIG00016: -1.3942412 -1.3872957 -1.3872957 -1.3281857 -1.2352531
-:EIG00021: -1.2338772 -1.2338772 -1.2296965 -1.2296965 -1.1873722
-:EIG00026: -1.1580734 -1.1578640 -1.1578640 -1.1376277 -1.1376277
-:EIG00031: -1.0996383 -1.0589198 -1.0576113 -1.0576113 -1.0369003
-:EIG00036: -1.0369003 -0.9590526 -0.8812949 -0.8812949 -0.8808805
-:EIG00041: -0.8747921 -0.8747921 -0.8685283 -0.8663516 -0.8639152
-:EIG00046: -0.8639152 -0.8288838 -0.8288838 -0.7745167 -0.7635145
-
-:EIG00051: -0.7593752 -0.7573346 -0.7573346 -0.7301665 -0.7301665
-:EIG00056: -0.7132110 -0.6853213 -0.6853213 -0.6819886 -0.6815039
-:EIG00061: -0.6815039 -0.6697833 -0.6694997 -0.6694997 -0.6663307
-:EIG00066: -0.6663307 -0.6662608 -0.6660744 -0.6633646 -0.6633646
-:EIG00071: -0.6467852 -0.5846824 -0.5846824 -0.5432168 -0.5367916
-:EIG00076: -0.5367916 -0.5333027 -0.5265881 -0.5255753 -0.5255753
-:EIG00081: -0.5223852 -0.5223852 -0.5066293 -0.4990698 -0.4576530
-:EIG00086: -0.4576530 -0.4575276 -0.4554095 -0.4554095 -0.4341594
-:EIG00091: -0.4341594 -0.3957411 -0.3086018 -0.3086018 -0.3082763
-:EIG00096: -0.3063413 -0.3063413 -0.2205009 -0.1876527 -0.1876527
-
-:EIG00101: -0.1010357 -0.0997226 -0.0997226 -0.0912069 -0.0912069
-:EIG00106: -0.0381090 0.0409737 0.0409737 0.0456429 0.0483843
-:EIG00111: 0.0520654 0.0520654 0.1019723 0.1082269 0.1152209
-:EIG00116: 0.1401832 0.1402211 0.1402211 0.1436677 0.1436677
-:EIG00121: 0.1541501 0.1712354 0.1780668 0.1780668 0.1851040
-:EIG00126: 0.1851040 0.1920549 0.1982883 0.1982883 0.1984113
-:EIG00131: 0.2000573 0.2000573 0.2028644 0.2104312 0.2110246
-:EIG00136: 0.2110246 0.2134700 0.2134700 0.2154581 0.2163958
-:EIG00141: 0.2851906 0.2871495 0.2871495 0.2892209 0.2892209
-:EIG00146: 0.2905294 0.3100512 0.3100512 0.3101991 0.3123499
-
-:EIG00151: 0.3123499 0.3149702 0.3257162 0.3299645 0.3306596
-:EIG00156: 0.3306596 0.3328519 0.3328519 0.3373641 0.3380067
-:EIG00161: 0.3380067 0.3397846 0.3453431 0.3460986 0.3460986
-:EIG00166: 0.3658770 0.3886639 0.3892605 0.3892605 0.3895606
-:EIG00171: 0.3902237 0.3902237 0.3932519 0.4045680 0.4045680
-:EIG00176: 0.4052692 0.4052692 0.4060701 0.4068181 0.4074694
-:EIG00181: 0.4074694 0.4079707 0.4091015 0.4091015 0.4240461
-:EIG00186: 0.4257985 0.4257985 0.4277070 0.4277070 0.4280123
-:EIG00191: 0.4354520 0.4354520 0.4365008 0.4365008 0.4368306
-:EIG00196: 0.4422012 0.4422469 0.4500199 0.4500199 0.4609107
-
-:EIG00201: 0.4609107 0.4642353 0.4648322 0.4648322 0.4768941
-:EIG00206: 0.4768941 0.4769809 0.4783173 0.4786673 0.4786673
-:EIG00211: 0.4837559 0.4837559 0.4855096 0.4867138 0.4867138
-:EIG00216: 0.4871489 0.4878905 0.4878905 0.4885518 0.4885518
-:EIG00221: 0.4891714 0.4897274 0.5012732 0.5027396 0.5027396
-:EIG00226: 0.5027548 0.5037639 0.5047888 0.5047888 0.5051095
-:EIG00231: 0.5051095 0.5056609 0.5056609 0.5095092 0.5614308
-:EIG00236: 0.5730582 0.5745487 0.5761490 0.5761490 0.5765262
-:EIG00241: 0.5765262 0.5930290 0.5985310 0.5995887 0.5995887
-:EIG00246: 0.6005511 0.6005511 0.6014027 0.6014027 0.6016676
-
-:EIG00251: 0.6041266 0.6041266 0.6051954 0.6060262 0.6078273
-:EIG00256: 0.6200491 0.6200491 0.6208774 0.6212010 0.6220537
-:EIG00261: 0.6220537 0.6247238 0.6266805 0.6266805 0.6297002
-:EIG00266: 0.6303475 0.6303475 0.6320816 0.6348224 0.6348224
-:EIG00271: 0.6477324 0.6477324 0.6478203 0.6548516 0.6548516
-:EIG00276: 0.6559961 0.6559961 0.6573444 0.6671785 0.6760839
-:EIG00281: 0.6760839 0.6768674 0.6781904 0.6781904 0.6784310
-:EIG00286: 0.6808290 0.6862930 0.6862930 0.6875724 0.6875724
-:EIG00291: 0.6883502 0.6887065 0.6887065 0.6913381 0.6921839
-:EIG00296: 0.6921839 0.6950133 0.6988022 0.6992610 0.7002378
-
-:EIG00301: 0.7003348 0.7003348 0.7017285 0.7017285 0.7064865
-:EIG00306: 0.7138967 0.7138967 0.7152354 0.7155342 0.7158633
-:EIG00311: 0.7158633 0.7186810 0.7186810 0.7187715 0.7201881
-:EIG00316: 0.7201881 0.7208408 0.7208408 0.7272544 0.7678880
-:EIG00321: 0.7691108 0.7704417 0.7704417 0.7713437 0.7713437
-:EIG00326: 0.7753501 0.7761413 0.7769807 0.7769807 0.7782212
-:EIG00331: 0.7782212 0.7792684 0.7901781 0.7901781 0.7911744
-:EIG00336: 0.7916444 0.7928978 0.7928978 0.7932915 0.7932915
-:EIG00341: 0.7967231 0.7967940 0.7967940 0.8008794 0.8032275
-:EIG00346: 0.8094533 0.8094533 0.8102397 0.8104105 0.8104105
-
-:EIG00351: 0.8114456 0.8118653 0.8119230 0.8119230 0.8140391
-:EIG00356: 0.8140391 0.8189513 0.8189513 0.8378761 0.8576171
-:EIG00361: 0.8576171 0.8594019 0.8616521 0.8640642 0.8640642
-:EIG00366: 0.8659482 0.8659482 0.8685060 0.8685060 0.8687488
-:EIG00371: 0.8688869 0.8688869 0.8707435 0.8716755 0.8766568
-:EIG00376: 0.8766568 0.8796316 0.8796316 0.8802852 0.8809981
-:EIG00381: 0.8813579 0.8813579 0.8816477 0.8838282 0.8839027
-:EIG00386: 0.8839027 0.8841250 0.9039949 0.9039949 0.9041573
-:EIG00391: 0.9041573 0.9049587 0.9053890 0.9061016 0.9061016
-:EIG00396: 0.9073785 0.9079768 0.9079768 0.9085483 0.9097284
-
-:EIG00401: 0.9114986 0.9114986 0.9120689 0.9120689 0.9144241
-:EIG00406: 0.9221782 0.9221782 0.9229639 0.9276648 0.9276648
-:EIG00411: 0.9294621 0.9294621 0.9306815 0.9522340 0.9585217
-:EIG00416: 0.9585217 0.9590163 0.9596064 0.9597758 0.9597758
-:EIG00421: 0.9610833 0.9610833 0.9637254 0.9710837 0.9710837
-:EIG00426: 0.9842642 0.9859470 0.9874337 0.9874337 0.9886433
-:EIG00431: 0.9886433 0.9957059 0.9974987 0.9980081 0.9982721
-:EIG00436: 0.9982721 0.9992402 0.9992402 1.0032981 1.0032981
-:EIG00441: 1.0038308 1.0059178 1.0059178 1.0086354 1.0144998
-:EIG00446: 1.0144998 1.0173704 1.0173704 1.0191134 1.0203722
-
-:EIG00451: 1.0245053 1.0245053 1.0276086 1.0282655 1.0350201
-:EIG00456: 1.0350201 1.0387944 1.0387944 1.0395542 1.0395542
-:EIG00461: 1.0397209 1.0406356 1.0419875 1.0431084 1.0431084
-:EIG00466: 1.0480541 1.0480541 1.0512899 1.0594648 1.0612781
-:EIG00471: 1.0612781 1.0615354 1.0640902 1.0640902 1.0661245
-:EIG00476: 1.0668073 1.0668073 1.0734210 1.0734210 1.0827755
-:EIG00481: 1.0997471 1.1297662 1.1304603 1.1304603 1.1351159
-:EIG00486: 1.1351159 1.1504518 1.1524024 1.1524024 1.1565076
-:EIG00491: 1.1565975 1.1568195 1.1568195 1.1586382 1.1586382
-:EIG00496: 1.1593960 1.1593960 1.1675339 1.1759178 1.1829464
-
-:EIG00501: 1.1878175 1.1878175 1.1891580 1.1902105 1.1902105
-:EIG00506: 1.1930347 1.1936231 1.2025200 1.2025200 1.2043040
-:EIG00511: 1.2056095 1.2056095 1.2068643 1.2068643 1.2082732
-:EIG00516: 1.2082732 1.2097707 1.2108210 1.2136590 1.2142978
-:EIG00521: 1.2142978 1.2144223 1.2156473 1.2156473 1.2160756
-:EIG00526: 1.2160756 1.2167761 1.2167761 1.2196984 1.2230795
-:EIG00531: 1.2230795 1.2237354 1.2241748 1.2316202 1.2316202
-:EIG00536: 1.2342347 1.2342347 1.2351774 1.2361836 1.2391432
-:EIG00541: 1.2391432 1.2408790 1.2411004 1.2413594 1.2413594
-:EIG00546: 1.2417982 1.2422458 1.2423212 1.2423212 1.2425710
-
-:EIG00551: 1.2425710 1.2429291 1.2434335 1.2434335 1.2516446
-:EIG00556: 1.2516446 1.2569769 1.2613932 1.2747057 1.2747057
-:EIG00561: 1.2761742 1.2787913 1.2787913 1.2830616 1.2849326
-:EIG00566: 1.2849326 1.2853815 1.2858883 1.2858883 1.2870870
-:EIG00571: 1.2987266 1.2997162 1.3005218 1.3005218 1.3024811
-:EIG00576: 1.3024811 1.3039319 1.3039319 1.3070534 1.3146608
-:EIG00581: 1.3155290 1.3155290 1.3165880 1.3199929 1.3199929
-:EIG00586: 1.3259441 1.3259441 1.3269052 1.3272644 1.3272644
-:EIG00591: 1.3302597 1.3302597 1.3313654 1.3341815 1.3354377
-:EIG00596: 1.3367879 1.3367879 1.3477168 1.3479939 1.3479939
-
-:EIG00601: 1.3487861 1.3487861 1.3505344 1.3505344 1.3507311
-:EIG00606: 1.3512409 1.3512409 1.3535932 1.3535932 1.3538683
-:EIG00611: 1.3611523 1.3611523 1.3620306 1.3642125 1.3645020
-:EIG00616: 1.3652796 1.3652796 1.3658658 1.3722071 1.3722071
-:EIG00621: 1.3729738 1.3742391 1.3742391 1.3777639 1.3785723
-:EIG00626: 1.3785723 1.3788698 1.3788698 1.3791366 1.3794090
-:EIG00631: 1.3799324 1.3818969 1.3818969 1.3829254 1.3829254
-:EIG00636: 1.3836997 1.3839377 1.3842827 1.3842827 1.3860257
-:EIG00641: 1.3860257 1.3894095 1.3910587 1.3910587 1.3923141
-:EIG00646: 1.3995310 1.3995310 1.4018199 1.4158054 1.4162342
-
-:EIG00651: 1.4162342 1.4202011 1.4207529 1.4263856 1.4263856
-:EIG00656: 1.4293872 1.4293872 1.4322438 1.4322438 1.4340701
-:EIG00661: 1.4374071 1.4390229 1.4399383 1.4399383 1.4402690
-:EIG00666: 1.4402690 1.4420276 1.4432359 1.4466949 1.4466949
-:EIG00671: 1.4499588 1.4521968 1.4521968 1.4532122 1.4549345
-:EIG00676: 1.4549345 1.4561840 1.4561840 1.4631675 1.4631675
-:EIG00681: 1.4654248 1.4657456 1.4730862 1.4730862 1.4739099
-:EIG00686: 1.4751983 1.4751983 1.4764353 1.4764930 1.4771810
-:EIG00691: 1.4771810 1.4821453 1.4821453 1.4831704 1.4924244
-:EIG00696: 1.4924244 1.4927483 1.4949705 1.4949705 1.4991435
-
-:EIG00701: 1.4995350 1.4995350 1.5003788 1.5050606 1.5050606
-:EIG00706: 1.5058214 1.5058214 1.5061021 1.5064187 1.5073315
-:EIG00711: 1.5073315 1.5085669 1.5085669 1.5094655 1.5094655
-:EIG00716: 1.5095982 1.5108301 1.5270663 1.5270663 1.5277383
-:EIG00721: 1.5277924 1.5286963 1.5286963 1.5303311 1.5303311
-:EIG00726: 1.5341002 1.5431129 1.5431129 1.5438599 1.5488291
-:EIG00731: 1.5575438 1.5575438 1.5579992 1.5593477 1.5597000
-:EIG00736: 1.5597000 1.5628153 1.5686562 1.5686562 1.5732384
-:EIG00741: 1.5732384 1.5771664 1.5786294 1.5786294 1.5802546
-:EIG00746: 1.5802546 1.5803714 1.5803714 1.5811384 1.5833231
-
-:EIG00751: 1.5844654 1.5853890 1.5861099 1.5863675 1.5863675
-:EIG00756: 1.5872504 1.5872504 1.5892053 1.5982190 1.6037660
-:EIG00761: 1.6037660 1.6047149 1.6051939 1.6053432 1.6053432
-:EIG00766: 1.6059838 1.6059888 1.6059888 1.6096128 1.6096128
-:EIG00771: 1.6119553 1.6119553 1.6127705 1.6185031 1.6219626
-:EIG00776: 1.6219626 1.6305035 1.6350789 1.6350789 1.6402819
-:EIG00781: 1.6419840 1.6419840 1.6421536 1.6451444 1.6451444
-:EIG00786: 1.6493056 1.6494432 1.6494432 1.6506003 1.6506003
-:EIG00791: 1.6506276 1.6513185 1.6520231 1.6520231 1.6546068
-:EIG00796: 1.6554022 1.6554022 1.6563303 1.6563303 1.6580089
-
-:EIG00801: 1.6623221 1.6623221 1.6641110 1.6646590 1.6646590
-:EIG00806: 1.6652722 1.6652722 1.6656626 1.6659374 1.6663523
-:EIG00811: 1.6663523 1.6678673 1.6678673 1.6693366 1.6695417
-:EIG00816: 1.6723690 1.6762852 1.6762852 1.6816859 1.6939687
-:EIG00821: 1.6986573 1.6986573 1.7005741 1.7006918 1.7006918
-:EIG00826: 1.7027294 1.7027294 1.7039054 1.7039054 1.7052618
-:EIG00831: 1.7097973 1.7277736 1.7280474 1.7280474 1.7297353
-:EIG00836: 1.7297353 1.7321974 1.7421392 1.7577129 1.7577129
-:EIG00841: 1.7583829 1.7583829 1.7590499 1.7595095 1.7601867
-:EIG00846: 1.7601867 1.7611461 1.7614984 1.7614984 1.7628087
-
-:EIG00851: 1.7628087 1.7675648 1.7739010 1.7739010 1.7764902
-:EIG00856: 1.7768481 1.7775178 1.7775178 1.7792515 1.7792515
-:EIG00861: 1.7853189 1.7880405 1.7889593 1.7889593 1.7890337
-:EIG00866: 1.7894306 1.7894306 1.7908594 1.7908594 1.7909093
-:EIG00871: 1.7911891 1.7911891 1.7912164 1.7923898 1.7923898
-:EIG00876: 1.7949559 1.7949559 1.7968268 1.7968268 1.7982137
-:EIG00881: 1.7998930 1.8002384 1.8025978 1.8025978 1.8091090
-:EIG00886: 1.8159049 1.8301437 1.8301437 1.8304726 1.8316961
-:EIG00891: 1.8316961 1.8350928 1.8396158 1.8396158 1.8419593
-:EIG00896: 1.8419593 1.8429891 1.8439786 1.8439786 1.8444905
-
-:EIG00901: 1.8489134 1.8527947 1.8527947 1.8599594 1.8637452
-:EIG00906: 1.8637452 1.8687893 1.8687893 1.8705887 1.8717448
-:EIG00911: 1.8717448 1.8720652 1.8736617 1.8736617 1.8832656
-:EIG00916: 1.8897632 1.8897632 1.8916799 1.8922655 1.8922655
-:EIG00921: 1.8950446 1.8966935 1.8966935 1.9027444 1.9027444
-:EIG00926: 1.9042888 1.9057240 1.9058663 1.9058663 1.9058988
-:EIG00931: 1.9076009 1.9076009 1.9097520 1.9135802 1.9142406
-:EIG00936: 1.9142406 1.9225635 1.9225635 1.9245405 1.9269452
-:EIG00941: 1.9275055 1.9275055 1.9280560 1.9280560 1.9296531
-:EIG00946: 1.9296531 1.9312579 1.9327944 1.9383713 1.9383713
-
-:EIG00951: 1.9383721 1.9407282 1.9407282 1.9476059 1.9476059
-:EIG00956: 1.9476363 1.9496295 1.9496295 1.9523576 1.9527024
-:EIG00961: 1.9541604 1.9541604 1.9559950 1.9566517 1.9566517
-:EIG00966: 1.9589336 1.9596656 1.9596656 1.9605267 1.9605267
-:EIG00971: 1.9608385 1.9623112 1.9641990 1.9661582 1.9698685
-:EIG00976: 1.9698685 1.9700664 1.9704401 1.9711767 1.9711767
-:EIG00981: 1.9714705 1.9720105 1.9720105 1.9731580 1.9731580
-:EIG00986: 1.9741836 1.9741836 1.9753843 1.9763317 1.9763317
-:EIG00991: 1.9768956 1.9775997 1.9775997 1.9780664 1.9780664
-:EIG00996: 1.9841220 1.9843751 1.9905925 1.9905925 1.9934671
-
-:EIG01001: 1.9975918 1.9975918 2.0001067 2.0001067 2.0102032
-:EIG01006: 2.0112744 2.0113288 2.0113288 2.0204358 2.0238737
-:EIG01011: 2.0242798 2.0253501 2.0253501 2.0274523 2.0274523
-:EIG01016: 2.0278723 2.0278723 2.0298187 2.0298187 2.0307722
-:EIG01021: 2.0377718 2.0469504 2.0469504 2.0472296 2.0478905
-:EIG01026: 2.0481364 2.0482951 2.0482951 2.0486373 2.0486373
-:EIG01031: 2.0496877 2.0521296 2.0521296 2.0535368 2.0535368
-:EIG01036: 2.0538153 2.0567850 2.0567850 2.0614369 2.0623338
-:EIG01041: 2.0623338 2.0644188 2.0644188 2.0648678 2.0648678
-:EIG01046: 2.0652265 2.0667897 2.0669905 2.0669905 2.0690481
-
-:EIG01051: 2.0767035 2.0767035 2.0770219 2.0775262 2.0785227
-:EIG01056: 2.0785227 2.0934357 2.0953542 2.0953542 2.0978861
-:EIG01061: 2.1025048 2.1025048 2.1087653 2.1087653 2.1088005
-:EIG01066: 2.1111449 2.1113608 2.1125192 2.1125192 2.1130152
-:EIG01071: 2.1141444 2.1141444 2.1158850 2.1158850 2.1169023
-:EIG01076: 2.1169023 2.1177101 2.1178693 2.1178693 2.1193379
-:EIG01081: 2.1227090 2.1233466 2.1233466 2.1247411 2.1247411
-:EIG01086: 2.1275967 2.1295310 2.1398472 2.1398472 2.1538671
-:EIG01091: 2.1544893 2.1551179 2.1551179 2.1563357 2.1563357
-:EIG01096: 2.1564227 2.1609841 2.1614436 2.1614436 2.1632554
-
-:EIG01101: 2.1632554 2.1633235 2.1644026 2.1645297 2.1645297
-:EIG01106: 2.1648646 2.1648646 2.1651942 2.1659128 2.1659128
-:EIG01111: 2.1660609 2.1666146 2.1666146 2.1703214 2.1703214
-:EIG01116: 2.1718895 2.1741056 2.1744317 2.1744317 2.1750001
-:EIG01121: 2.1754261 2.1754261 2.1773487 2.1787976 2.1787976
-:EIG01126: 2.1840165 2.1876134 2.1876134 2.1877938 2.1881674
-:EIG01131: 2.1881674 2.1882117 2.1886375 2.1890370 2.1890370
-:EIG01136: 2.1893440 2.1893440 2.1913923 2.1913923 2.1930509
-:EIG01141: 2.1941419 2.1974706 2.1974706 2.2006723 2.2017574
-:EIG01146: 2.2034082 2.2034082 2.2049950 2.2060294 2.2060294
-
-:EIG01151: 2.2097746 2.2097746 2.2099079 2.2106386 2.2106386
-:EIG01156: 2.2113028 2.2113028 2.2118155 2.2119293 2.2119293
-:EIG01161: 2.2124169 2.2127209 2.2132765 2.2132765 2.2141228
-:EIG01166: 2.2141228 2.2142945 2.2144568 2.2154398 2.2187245
-:EIG01171: 2.2187245 2.2189398 2.2189398 2.2195310 2.2205261
-:EIG01176: 2.2217147 2.2217147 2.2230869 2.2230869 2.2239636
-:EIG01181: 2.2239636 2.2240428 2.2240428 2.2245559 2.2253451
-:EIG01186: 2.2258876 2.2258876 2.2272185 2.2299852 2.2325168
-:EIG01191: 2.2446058 2.2448617 2.2448617 2.2451429 2.2451429
-:EIG01196: 2.2459933 2.2469326 2.2469326 2.2499421 2.2516691
-
-:EIG01201: 2.2516691 2.2547422 2.2547422 2.2582816 2.2582904
-:EIG01206: 2.2586374 2.2586374 2.2591301 2.2637664 2.2637664
-:EIG01211: 2.2759928 2.2759928 2.2769352 2.2769352 2.2778277
-:EIG01216: 2.2799956 2.2985485 2.3082103 2.3082103 2.3096226
-:EIG01221: 2.3147272 2.3147272 2.3386781 2.3453935 2.3453935
-:EIG01226: 2.3463258 2.3463258 2.3475016 2.3485848 2.3485848
-:EIG01231: 2.3511219 2.3513955 2.3520147 2.3520836 2.3520836
-:EIG01236: 2.3547960 2.3568845 2.3568845 2.3583242 2.3583242
-:EIG01241: 2.3637417 2.3847428 2.3847428 2.3850893 2.3862290
-:EIG01246: 2.3862290 2.3893735 2.3954814 2.3969076 2.3969076
-
-:EIG01251: 2.3975957 2.3975957 2.3991991 2.3997968 2.3997968
-:EIG01256: 2.4002859 2.4010818 2.4010818 2.4011396 2.4027638
-:EIG01261: 2.4029306 2.4029306 2.4036247 2.4036247 2.4077320
-:EIG01266: 2.4077320 2.4121828 2.4128745 2.4128745 2.4137651
-:EIG01271: 2.4142717 2.4142717 2.4147930 2.4155908 2.4155908
-:EIG01276: 2.4156145 2.4165700 2.4165700 2.4181261 2.4199547
-:EIG01281: 2.4199547 2.4204997 2.4204997 2.4213874 2.4216065
-:EIG01286: 2.4219796 2.4219796 2.4236202 2.4236202 2.4236661
-:EIG01291: 2.4243688 2.4243688 2.4257935 2.4297906 2.4297906
-:EIG01296: 2.4337383 2.4385770 2.4435690 2.4435690 2.4439011
-
-:EIG01301: 2.4439011 2.4441935 2.4449360 2.4450288 2.4450288
-:EIG01306: 2.4466378 2.4466378 2.4489003 2.4510451 2.4510451
-:EIG01311: 2.4553911 2.4553911 2.4563577 2.4566047 2.4574890
-:EIG01316: 2.4574890 2.4617340 2.4617340 2.4617710 2.4635291
-:EIG01321: 2.4696210 2.4708970 2.4708970 2.4715166 2.4715166
-:EIG01326: 2.4716483 2.4725852 2.4725852 2.4743541 2.4752922
-:EIG01331: 2.4752922 2.4783923 2.4783923 2.4812668 2.4834324
-:EIG01336: 2.4859075 2.4859968 2.4859968 2.4893154 2.4923278
-:EIG01341: 2.4923278 2.4938758 2.4938758 2.4989110
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.455410 -0.399714 2.00000000
-:BAN00090: 90 -0.438215 -0.397655 2.00000000
-:BAN00091: 91 -0.434159 -0.391749 2.00000000
-:BAN00092: 92 -0.395741 -0.370750 2.00000000
-:BAN00093: 93 -0.384138 -0.308602 2.00000000
-:BAN00094: 94 -0.383202 -0.308602 2.00000000
-:BAN00095: 95 -0.376892 -0.308276 2.00000000
-:BAN00096: 96 -0.340945 -0.300493 2.00000000
-:BAN00097: 97 -0.306341 -0.267786 2.00000000
-:BAN00098: 98 -0.221093 -0.199178 1.96785150
-:BAN00099: 99 -0.199225 -0.187653 0.03214834
-:BAN00100: 100 -0.192343 -0.187653 0.00000000
-:BAN00101: 101 -0.156954 -0.101036 0.00000000
-:BAN00102: 102 -0.100260 -0.072430 0.00000000
-:BAN00103: 103 -0.099723 -0.059447 0.00000000
-:BAN00104: 104 -0.091207 -0.044334 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.1992046141
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.800429
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6515 1.1247 0.0208 0.0029 0.3735 0.4852 0.2664 0.0023 0.0045 0.0029 0.0011 0.0098
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6515 -1.1770 1.1247 -0.6461 0.0208 -0.8165 0.0029 -0.8282
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18581 -5.35964 5.17386 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.972749
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6464 1.2917 0.0301 0.0043 0.4603 0.4806 0.3510 0.0031 0.0096 0.0110 0.0023 0.0035
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6464 -1.2805 1.2917 -0.7356 0.0301 -0.7470 0.0043 -0.8347
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.50899 -0.51133 -2.52207 4.03107 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970073
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6453 1.2901 0.0299 0.0041 0.4586 0.4821 0.3491 0.0031 0.0107 0.0107 0.0023 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6453 -1.2764 1.2901 -0.7291 0.0299 -0.7642 0.0041 -0.8571
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44414 -0.11701 -2.63224 4.07637 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.982664
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6463 1.3015 0.0306 0.0042 0.4773 0.4793 0.3447 0.0031 0.0107 0.0109 0.0028 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6463 -1.2732 1.3015 -0.7245 0.0306 -0.7564 0.0042 -0.8510
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.19678 -0.18728 -2.28825 4.48502 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.983184
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3025 0.0307 0.0042 0.3468 0.4757 0.4796 0.0093 0.0051 0.0026 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2726 1.3025 -0.7229 0.0307 -0.7579 0.0042 -0.8530
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.39163 -2.10479 -2.28683 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.994786
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6464 1.3130 0.0309 0.0043 0.3634 0.4668 0.4828 0.0087 0.0053 0.0029 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6464 -1.2669 1.3130 -0.7128 0.0309 -0.7646 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.72740 -1.45805 -2.26933 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.989766
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6469 1.3075 0.0308 0.0043 0.3449 0.4815 0.4810 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6469 -1.2772 1.3075 -0.7282 0.0308 -0.7626 0.0043 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.57341 -2.29842 -2.27501 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982928
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6465 1.3008 0.0309 0.0043 0.3401 0.4789 0.4819 0.0093 0.0051 0.0024 0.0030 0.0107
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6465 -1.2665 1.3008 -0.7189 0.0309 -0.7435 0.0043 -0.8413
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.70471 -2.27725 -2.42744 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984912
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3041 0.0307 0.0042 0.3466 0.4800 0.4777 0.0093 0.0052 0.0026 0.0024 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2727 1.3041 -0.7224 0.0307 -0.7580 0.0042 -0.8537
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.42760 -2.27548 -2.15213 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.986083
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6465 1.3044 0.0307 0.0043 0.3437 0.4800 0.4805 0.0093 0.0051 0.0028 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6465 -1.2724 1.3044 -0.7235 0.0307 -0.7551 0.0043 -0.8502
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.58493 -2.28797 -2.29699 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.984485
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6466 1.3023 0.0308 0.0043 0.3411 0.4800 0.4810 0.0087 0.0051 0.0027 0.0029 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6466 -1.2649 1.3023 -0.7168 0.0308 -0.7424 0.0043 -0.8407
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.68083 -2.30979 -2.37104 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.987036
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3064 0.0307 0.0042 0.4788 0.4792 0.3485 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2669 1.3064 -0.7156 0.0307 -0.7532 0.0042 -0.8487
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.17530 -0.04770 -2.20165 4.37695 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.990315
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6442 1.3108 0.0307 0.0042 0.3552 0.9559 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6442 -1.2611 1.3108 -0.7066 0.0307 -0.7491 0.0042 -0.8455
-:VZZ013: EFG INSIDE SPHERE 13 = 4.117210 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -173.007488059
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 146.178495689 0.000000000 0.000000000 146.178495689
-
-:1S 001: 1S -19.796266013 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 20.005211370 6.982460627 18.747099123 0.000000000
-
-:1S 002: 1S -19.746222068 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.617461739 -35.360121948 -4.273798842 0.000000000
-
-:1S 003: 1S -19.737538220 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 12.734502629 0.226869333 12.732481593 0.000000000
-
-:1S 004: 1S -19.727078514 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.547400479 0.000000000 0.000000000 -5.547400479
-
-:1S 005: 1S -19.724743714 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 12.822609237 0.000000000 0.000000000 -12.822609237
-
-:1S 006: 1S -19.709467162 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 2.593736966 0.000000000 0.000000000 2.593736966
-
-:1S 007: 1S -19.726230570 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 7.315214315 0.000000000 0.000000000 7.315214315
-
-:1S 008: 1S -19.718983732 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.400888252 0.000000000 0.000000000 -6.400888252
-
-:1S 009: 1S -19.722590130 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.157411237 0.000000000 0.000000000 -0.157411237
-
-:1S 010: 1S -19.724340781 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.040315571 0.000000000 0.000000000 -4.040315571
-
-:1S 011: 1S -19.717654535 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 4.450504686 -2.982079157 -3.303664005 0.000000000
-
-:1S 012: 1S -19.714983654 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.705911480 Ry
-:CINT Core integral, Spin Up atom 1 1.99975939
-:CINT Core integral, Spin Up atom 2 1.99975486
-:CINT Core integral, Spin Up atom 3 1.99975461
-:CINT Core integral, Spin Up atom 4 1.99975432
-:CINT Core integral, Spin Up atom 5 1.99975426
-:CINT Core integral, Spin Up atom 6 1.99975380
-:CINT Core integral, Spin Up atom 7 1.99975410
-:CINT Core integral, Spin Up atom 8 1.99975425
-:CINT Core integral, Spin Up atom 9 1.99975417
-:CINT Core integral, Spin Up atom 10 1.99975423
-:CINT Core integral, Spin Up atom 11 1.99975425
-:CINT Core integral, Spin Up atom 12 1.99975409
-:CINT Core integral, Spin Up atom 13 1.99975400
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.727423 0.000000 122.818800 127.546223
-:RTO002: 2 4.613846 0.000000 122.778893 127.392739
-:RTO003: 3 4.605717 0.000000 122.774019 127.379736
-:RTO004: 4 4.608640 0.000000 122.770980 127.379621
-:RTO005: 5 4.605174 0.000000 122.769906 127.375080
-:RTO006: 6 4.606600 0.000000 122.763606 127.370206
-:RTO007: 7 4.612707 0.000000 122.767812 127.380519
-:RTO008: 8 4.611158 0.000000 122.769808 127.380966
-:RTO009: 9 4.603853 0.000000 122.768744 127.372596
-:RTO010: 10 4.610438 0.000000 122.769717 127.380156
-:RTO011: 11 4.612061 0.000000 122.770065 127.382126
-:RTO012: 12 4.601837 0.000000 122.768172 127.370009
-:RTO013: 13 4.591456 0.000000 122.767301 127.358757
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4148462
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8001880
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9725043
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9698256
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9824182
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9829392
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9945406
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9895217
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9826821
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9846661
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9858373
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9842394
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9867884
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9900678
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98798
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.3709834
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8245892
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9684643
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9727681
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9816815
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9830019
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9942233
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9879758
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9834851
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9853354
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9843623
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9836071
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9871364
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9889743
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0285162
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0121936
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0089596
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0098197
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0092762
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0094383
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0102144
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0092629
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0091446
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0101574
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0098145
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0093604
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0093843
-
-:DIS : CHARGE DISTANCE ( 0.0285162 for atom 1 spin 1) 0.0109971
-:BIG check (qbig,qrms,qtot) 0.951D-02 0.842D-02 0.110D-01
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 7 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70295 DISTAN 4.052E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33776 DISTAN 1.563E-01 %
- Step History
- 1 3.5000E-02 9.5799E-01 1.0000E+00 2.5000E+00
- 2 8.7500E-02 8.9381E-01 1.0000E+00 1.0000E+00
- 3 9.4503E-02 3.9153E-01 5.8294E-01 1.0000E+00
- 4 1.2387E-01 5.0219E-01 7.5121E-01 1.0000E+00
- 5 1.7255E-01 6.9242E-01 8.6930E-01 1.0000E+00
- 6 1.9692E-01 3.8150E-01 7.6174E-01 1.0000E+00
- 7 2.0000E-01 1.0000E+00 3.7869E-01 1.0000E+00
-:INFO : Number of Memory Steps 7 Skipping 0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 4.019515E+00 0.000000E+00 9.470664E-01 4.047958E+00 8.067283E+00 0.000000E+00
- 2 1.115872E+00 0.000000E+00 9.522436E-01 1.764340E+00 2.856000E+00 0.000000E+00
- 3 1.611694E-01 0.000000E+00 9.627180E-01 1.120510E+00 1.306830E+00 0.000000E+00
- 4 1.186145E-02 0.000000E+00 6.162932E-01 5.999557E-02 7.108935E-02 0.000000E+00
- 5 1.747225E-03 0.000000E+00 7.015711E-01 6.855194E-03 8.618949E-03 0.000000E+00
- 6 2.465647E-05 0.000000E+00 7.318584E-01 3.231415E-04 3.481007E-04 0.000000E+00
- 7 -7.811057E-16 0.000000E+00 3.984387E-01 1.878829E-05 1.993183E-05 0.000000E+00
-
-:INFO : <Y>/<S> 0.121D+01 0.101D+01
-:INFO : Ratio Explained 9.366E-04
-Expected diagonalization 3.4710E-05 2.5000E-04
-:INFO : Singular value 8.070E+00 Weight 1.000E+00 Projections 2.998E+00 6.956E-03
-:INFO : Singular value 2.856E+00 Weight 1.000E+00 Projections -1.386E+00 -8.074E-03
-:INFO : Singular value 1.307E+00 Weight 1.000E+00 Projections -1.941E+00 -1.633E-01
-:INFO : Singular value 7.109E-02 Weight 1.000E+00 Projections 6.917E-01 -3.276E-01
-:INFO : Singular value 8.617E-03 Weight 9.992E-01 Projections -3.809E-01 6.823E-01
-:INFO : Singular value 3.485E-04 Weight 6.602E-01 Projections 3.211E-01 3.864E+00
-:INFO : Singular value 1.991E-05 Weight 6.301E-03 Projections -3.573E-01 -5.852E-02
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 33.09 1.348E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 26.07 1.475E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 0.98
-:INFO : Bounds 0.322D+00 0.200D+00 0.438D+00 0.200D+00
-:DIRM : MEMORY 7/8 RESCALE 5.25 RED 0.488 PRED 0.379 NEXT 0.342 COND 1.15E+00
-:INFOA : Angle MSEC to MSR1 Full 3.24
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 2.775E-02 |PRATT|= 9.998E-02 ANGLE= 38.8 DEGREES
-:DIRQ : |MSR1|= 4.007E-02 |PRATT|= 2.100E-01 ANGLE= 24.3 DEGREES
-:DIR : |MSR1|= 4.874E-02 |PRATT|= 2.326E-01 ANGLE= 29.9 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4074126
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8209371
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9695976
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9714757
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9812786
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9821432
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9934088
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9877766
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9824169
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9843658
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9840934
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9830191
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9860552
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9876623
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22801858
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 22.514 0.000 0.000 -22.514 partial forces
-:FOR002: 2.ATOM 56.871 -56.488 6.588 0.000 partial forces
-:FOR003: 3.ATOM 10.737 4.238 9.865 0.000 partial forces
-:FOR004: 4.ATOM 7.827 -7.065 -3.369 0.000 partial forces
-:FOR005: 5.ATOM 3.749 0.000 0.000 3.749 partial forces
-:FOR006: 6.ATOM 35.371 0.000 0.000 35.371 partial forces
-:FOR007: 7.ATOM 5.061 0.000 0.000 -5.061 partial forces
-:FOR008: 8.ATOM 11.791 0.000 0.000 -11.791 partial forces
-:FOR009: 9.ATOM 5.192 0.000 0.000 5.192 partial forces
-:FOR010: 10.ATOM 0.501 0.000 0.000 0.501 partial forces
-:FOR011: 11.ATOM 2.816 0.000 0.000 2.816 partial forces
-:FOR012: 12.ATOM 2.909 2.424 1.609 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -11.257 19.498 0.000 partial forces
-:FCA002: 2.ATOM -56.488 6.588 0.000 partial forces
-:FCA003: 3.ATOM 4.238 9.865 0.000 partial forces
-:FCA004: 4.ATOM -7.065 -3.369 0.000 partial forces
-:FCA005: 5.ATOM 1.875 3.247 0.000 partial forces
-:FCA006: 6.ATOM 17.685 30.632 0.000 partial forces
-:FCA007: 7.ATOM -5.061 0.000 0.000 partial forces
-:FCA008: 8.ATOM -5.895 -10.211 0.000 partial forces
-:FCA009: 9.ATOM 5.192 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.250 0.433 0.000 partial forces
-:FCA011: 11.ATOM 2.816 0.000 0.000 partial forces
-:FCA012: 12.ATOM 2.424 1.609 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -12.998343491 12.998343491 0.000000000 partial forces
-:FGL002: 2.ATOM -65.226884023 -26.025863495 0.000000000 partial forces
-:FGL003: 3.ATOM 4.894063268 12.311905412 0.000000000 partial forces
-:FGL004: 4.ATOM -8.157862617 -7.447480369 0.000000000 partial forces
-:FGL005: 5.ATOM 2.164592620 4.329185241 0.000000000 partial forces
-:FGL006: 6.ATOM 20.421274992 40.842549983 0.000000000 partial forces
-:FGL007: 7.ATOM -5.843615066 -2.921807533 0.000000000 partial forces
-:FGL008: 8.ATOM -6.807470842 -13.614941685 0.000000000 partial forces
-:FGL009: 9.ATOM 5.994784936 2.997392468 0.000000000 partial forces
-:FGL010: 10.ATOM 0.288987877 0.577975754 0.000000000 partial forces
-:FGL011: 11.ATOM 3.252190973 1.626095487 0.000000000 partial forces
-:FGL012: 12.ATOM 2.798548310 3.008531967 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE009: 9. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11508E+01
-:EFG001: EFG = 4.52541 *10**21 V / m**2
- V20 TOT/SRF= 3.91912 0.18415
- V22 TOT/SRF= 1.28235 -0.99761
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.98035 0.00000 0.00000 -0.98035 0.00000 0.00000
- 0.00000 -3.54505 0.00000 0.00000 -3.54505 0.00000
- 0.00000 0.00000 4.52541 0.00000 0.00000 4.52541
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.56673
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11759E+01
-:EFG002: EFG = 2.17662 *10**21 V / m**2
- V20 TOT/SRF= 1.88501 -1.05104
- V22 TOT/SRF= 0.35457 -0.09948
- V22M TOT/SRF= -0.51423 -0.04293
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.73374 -0.51423 0.00000 -0.46369 0.00000 0.00000
- -0.51423 -1.44288 0.00000 0.00000 -1.71293 0.00000
- 0.00000 0.00000 2.17662 0.00000 0.00000 2.17662
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5252 0.0000
- -0.5252 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.7
-
-:ETA002: ASYMM. ETA = 0.57394
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11713E+01
-:EFG003: EFG = 2.23747 *10**21 V / m**2
- V20 TOT/SRF= 1.93771 -1.00606
- V22 TOT/SRF= 0.52864 -0.00435
- V22M TOT/SRF= -0.08845 0.02050
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.59010 -0.08845 0.00000 -0.58275 0.00000 0.00000
- -0.08845 -1.64737 0.00000 0.00000 -1.65472 0.00000
- 0.00000 0.00000 2.23747 0.00000 0.00000 2.23747
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0831 0.0000
- -0.0831 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.7
-
-:ETA003: ASYMM. ETA = 0.47910
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11657E+01
-:EFG004: EFG = 2.64160 *10**21 V / m**2
- V20 TOT/SRF= 2.28769 -0.99499
- V22 TOT/SRF= 0.02903 -0.01067
- V22M TOT/SRF= -0.17389 0.00012
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.29177 -0.17389 0.00000 -1.14450 0.00000 0.00000
- -0.17389 -1.34983 0.00000 0.00000 -1.49710 0.00000
- 0.00000 0.00000 2.64160 0.00000 0.00000 2.64160
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8469 0.0000
- -0.8469 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.3
-
-:ETA004: ASYMM. ETA = 0.13348
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.55842 *10**21 V / m**2
- V20 TOT/SRF= -1.18099 0.50191
- V22 TOT/SRF= 1.87658 -0.86143
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.55842 0.00000 0.00000 2.55842 0.00000 0.00000
- 0.00000 -1.19473 0.00000 0.00000 -1.19473 0.00000
- 0.00000 0.00000 -1.36369 0.00000 0.00000 -1.36369
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06604
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11588E+01
-:EFG006: EFG = 1.87639 *10**21 V / m**2
- V20 TOT/SRF= -1.13687 0.53696
- V22 TOT/SRF= 1.22001 -0.94933
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.87639 0.00000 0.00000 1.87639 0.00000 0.00000
- 0.00000 -0.56364 0.00000 0.00000 -0.56364 0.00000
- 0.00000 0.00000 -1.31274 0.00000 0.00000 -1.31274
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.39923
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11687E+01
-:EFG007: EFG = 2.72080 *10**21 V / m**2
- V20 TOT/SRF= -1.19108 0.48623
- V22 TOT/SRF= 2.03313 -0.88299
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.72080 0.00000 0.00000 2.72080 0.00000 0.00000
- 0.00000 -1.34546 0.00000 0.00000 -1.34546 0.00000
- 0.00000 0.00000 -1.37534 0.00000 0.00000 -1.37534
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01098
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11601E+01
-:EFG008: EFG = 2.85889 *10**21 V / m**2
- V20 TOT/SRF= -1.27851 0.50293
- V22 TOT/SRF= 2.12074 -0.84471
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.85889 0.00000 0.00000 2.85889 0.00000 0.00000
- 0.00000 -1.38260 0.00000 0.00000 -1.38260 0.00000
- 0.00000 0.00000 -1.47629 0.00000 0.00000 -1.47629
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03277
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11634E+01
-:EFG009: EFG = 2.57969 *10**21 V / m**2
- V20 TOT/SRF= -1.06079 0.50189
- V22 TOT/SRF= 1.96724 -0.86308
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.57969 0.00000 0.00000 2.57969 0.00000 0.00000
- 0.00000 -1.35479 0.00000 0.00000 -1.35479 0.00000
- 0.00000 0.00000 -1.22490 0.00000 0.00000 -1.22490
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.05035
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11636E+01
-:EFG010: EFG = 2.75349 *10**21 V / m**2
- V20 TOT/SRF= -1.19411 0.49522
- V22 TOT/SRF= 2.06407 -0.85461
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.75349 0.00000 0.00000 2.75349 0.00000 0.00000
- 0.00000 -1.37465 0.00000 0.00000 -1.37465 0.00000
- 0.00000 0.00000 -1.37884 0.00000 0.00000 -1.37884
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00152
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11581E+01
-:EFG011: EFG = 2.83509 *10**21 V / m**2
- V20 TOT/SRF= -1.25552 0.48560
- V22 TOT/SRF= 2.11022 -0.85349
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.83509 0.00000 0.00000 2.83509 0.00000 0.00000
- 0.00000 -1.38534 0.00000 0.00000 -1.38534 0.00000
- 0.00000 0.00000 -1.44975 0.00000 0.00000 -1.44975
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02272
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11586E+01
-:EFG012: EFG = 2.53421 *10**21 V / m**2
- V20 TOT/SRF= 2.19469 -1.00565
- V22 TOT/SRF= 0.01953 0.00962
- V22M TOT/SRF= -0.04301 0.00424
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.24758 -0.04301 0.00000 -1.21987 0.00000 0.00000
- -0.04301 -1.28664 0.00000 0.00000 -1.31434 0.00000
- 0.00000 0.00000 2.53421 0.00000 0.00000 2.53421
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.6442 0.0000
- -0.6442 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 32.8
-
-:ETA012: ASYMM. ETA = 0.03728
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11511E+01
-:EFG013: EFG = 2.35887 *10**21 V / m**2
- V20 TOT/SRF= 2.04284 -1.01823
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.17943 0.00000 0.00000 -1.17943 0.00000 0.00000
- 0.00000 -1.17943 0.00000 0.00000 -1.17943 0.00000
- 0.00000 0.00000 2.35887 0.00000 0.00000 2.35887
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 192.070071070 0.000000000 0.000000000 -192.070071070
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 56.049573722 -53.009632101 -18.208064667 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 41.327104886 38.428973809 15.203406535 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 16.846008465 -4.936736743 -16.106415850 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 10.381336678 0.000000000 0.000000000 10.381336678
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 50.314745316 0.000000000 0.000000000 50.314745316
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 5.512869207 0.000000000 0.000000000 -5.512869207
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 18.506507593 0.000000000 0.000000000 -18.506507593
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 12.586590538 0.000000000 0.000000000 12.586590538
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.636242562 0.000000000 0.000000000 1.636242562
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 5.321434287 0.000000000 0.000000000 5.321434287
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 7.429245143 3.734792384 6.422227747 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8504522E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8504522E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7640176E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7640176E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7653132E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7653132E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7612717E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7612717E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7642313E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7642313E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.7884702E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.7884702E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7638055E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7638055E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7633755E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7633755E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7658947E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7658947E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7634904E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7634904E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7634052E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7634052E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7704384E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7704384E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7723444E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7723444E-03
-:DEN : DENSITY INTEGRAL = -1607.52536920 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69364 0.12980
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83293 -2.69364 -1.13929 v5,v5c,v5x -0.00008 0.12980 -0.12988
-:VZERY:v0,v0c,v0x -0.17296 0.00000 -0.17296 v5,v5c,v5x -0.17296 0.00000 -0.17296
-:VZERX:v0,v0c,v0x -0.26535 -0.08314 -0.18221 v5,v5c,v5x -0.12448 0.04160 -0.16608
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1770
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2730
- APW+lo
-:E1_0004: E( 1)= -0.7250
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2730
- APW+lo
-:E1_0005: E( 1)= -0.7230
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2670
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2770
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7190
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2730
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2720
- APW+lo
-:E1_0010: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2650
- APW+lo
-:E1_0011: E( 1)= -0.7170
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2670
- APW+lo
-:E1_0012: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.3992
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2610
- APW+lo
-:E1_0013: E( 1)= -0.7070
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6653708 -1.6020353 -1.6020353 -1.5978304 -1.5978304
-:EIG00006: -1.5967579 -1.5644616 -1.4634438 -1.4628300 -1.4628300
-:EIG00011: -1.4564489 -1.4564489 -1.4325818 -1.3959674 -1.3959674
-:EIG00016: -1.3944835 -1.3880712 -1.3880712 -1.3296212 -1.2358190
-:EIG00021: -1.2338560 -1.2338560 -1.2304041 -1.2304041 -1.1882585
-:EIG00026: -1.1584008 -1.1582278 -1.1582278 -1.1383535 -1.1383535
-:EIG00031: -1.0999792 -1.0593741 -1.0581192 -1.0581192 -1.0376566
-:EIG00036: -1.0376566 -0.9602411 -0.8816806 -0.8816806 -0.8815828
-:EIG00041: -0.8753015 -0.8753015 -0.8684610 -0.8668582 -0.8643997
-:EIG00046: -0.8643997 -0.8294627 -0.8294627 -0.7750941 -0.7634289
-
-:EIG00051: -0.7599224 -0.7579614 -0.7579614 -0.7305433 -0.7305433
-:EIG00056: -0.7145028 -0.6851545 -0.6851545 -0.6818128 -0.6818128
-:EIG00061: -0.6814956 -0.6712234 -0.6700712 -0.6700712 -0.6665934
-:EIG00066: -0.6665934 -0.6665010 -0.6660716 -0.6638246 -0.6638246
-:EIG00071: -0.6480309 -0.5852346 -0.5852346 -0.5437149 -0.5373054
-:EIG00076: -0.5373054 -0.5336073 -0.5265291 -0.5255504 -0.5255504
-:EIG00081: -0.5229490 -0.5229490 -0.5127391 -0.4989404 -0.4576873
-:EIG00086: -0.4576873 -0.4574731 -0.4561137 -0.4561137 -0.4347790
-:EIG00091: -0.4347790 -0.3968934 -0.3085433 -0.3085433 -0.3085378
-:EIG00096: -0.3069396 -0.3069396 -0.2226366 -0.1946464 -0.1946464
-
-:EIG00101: -0.1013283 -0.0996118 -0.0996118 -0.0918929 -0.0918929
-:EIG00106: -0.0384945 0.0410012 0.0410012 0.0455835 0.0485992
-:EIG00111: 0.0512464 0.0512464 0.1021299 0.1081935 0.1152465
-:EIG00116: 0.1406307 0.1407268 0.1407268 0.1436868 0.1436868
-:EIG00121: 0.1534552 0.1711911 0.1780481 0.1780481 0.1842047
-:EIG00126: 0.1842047 0.1922338 0.1982763 0.1989671 0.1989671
-:EIG00131: 0.2003666 0.2003666 0.2022542 0.2086560 0.2115769
-:EIG00136: 0.2115769 0.2136232 0.2146693 0.2146693 0.2167444
-:EIG00141: 0.2841245 0.2877846 0.2877846 0.2884993 0.2899606
-:EIG00146: 0.2899606 0.3091088 0.3108032 0.3108032 0.3130531
-
-:EIG00151: 0.3130531 0.3148626 0.3245689 0.3302842 0.3309292
-:EIG00156: 0.3309292 0.3328498 0.3328498 0.3374382 0.3381994
-:EIG00161: 0.3381994 0.3395073 0.3452789 0.3453330 0.3453330
-:EIG00166: 0.3658603 0.3893009 0.3897332 0.3897332 0.3899360
-:EIG00171: 0.3902273 0.3902273 0.3929595 0.4048646 0.4048646
-:EIG00176: 0.4050548 0.4050548 0.4051529 0.4064012 0.4066834
-:EIG00181: 0.4066834 0.4087589 0.4087589 0.4103577 0.4241682
-:EIG00186: 0.4259296 0.4259296 0.4276820 0.4276820 0.4279646
-:EIG00191: 0.4358123 0.4358123 0.4363861 0.4363861 0.4368962
-:EIG00196: 0.4408748 0.4417404 0.4490388 0.4490388 0.4609946
-
-:EIG00201: 0.4609946 0.4642879 0.4642879 0.4645508 0.4771607
-:EIG00206: 0.4771607 0.4775626 0.4782217 0.4782217 0.4784895
-:EIG00211: 0.4842177 0.4848825 0.4848825 0.4873338 0.4879807
-:EIG00216: 0.4879807 0.4881401 0.4881401 0.4886653 0.4886653
-:EIG00221: 0.4891414 0.4894721 0.5007813 0.5024489 0.5024489
-:EIG00226: 0.5038530 0.5038530 0.5039382 0.5049948 0.5049948
-:EIG00231: 0.5054571 0.5065219 0.5065219 0.5092540 0.5601961
-:EIG00236: 0.5731885 0.5748378 0.5756353 0.5756353 0.5764446
-:EIG00241: 0.5764446 0.5928046 0.5984142 0.5996154 0.5996154
-:EIG00246: 0.6004337 0.6004337 0.6020645 0.6020645 0.6026004
-
-:EIG00251: 0.6038729 0.6038729 0.6045277 0.6061555 0.6073450
-:EIG00256: 0.6203577 0.6203577 0.6212564 0.6212564 0.6213955
-:EIG00261: 0.6225623 0.6253193 0.6255509 0.6255509 0.6302434
-:EIG00266: 0.6303927 0.6303927 0.6309375 0.6349097 0.6349097
-:EIG00271: 0.6468720 0.6468720 0.6473692 0.6540736 0.6544139
-:EIG00276: 0.6544139 0.6554051 0.6554051 0.6661306 0.6770026
-:EIG00281: 0.6770026 0.6775042 0.6781107 0.6781107 0.6791871
-:EIG00286: 0.6807552 0.6863848 0.6863848 0.6875278 0.6875278
-:EIG00291: 0.6882255 0.6882255 0.6882791 0.6908706 0.6921293
-:EIG00296: 0.6921293 0.6951581 0.6986414 0.6992915 0.7000369
-
-:EIG00301: 0.7003893 0.7003893 0.7014670 0.7014670 0.7063523
-:EIG00306: 0.7146370 0.7146370 0.7161409 0.7164084 0.7170571
-:EIG00311: 0.7170571 0.7191529 0.7195217 0.7195217 0.7195515
-:EIG00316: 0.7195515 0.7206172 0.7206172 0.7270861 0.7678576
-:EIG00321: 0.7694068 0.7704190 0.7704190 0.7723501 0.7723501
-:EIG00326: 0.7752286 0.7763677 0.7774228 0.7774228 0.7781778
-:EIG00331: 0.7781778 0.7794597 0.7901720 0.7914533 0.7917189
-:EIG00336: 0.7917189 0.7938284 0.7938284 0.7943183 0.7943183
-:EIG00341: 0.7949578 0.7963743 0.7963743 0.7986041 0.8017848
-:EIG00346: 0.8078239 0.8078239 0.8107298 0.8110583 0.8110583
-
-:EIG00351: 0.8116034 0.8116034 0.8119302 0.8121922 0.8130253
-:EIG00356: 0.8130253 0.8177602 0.8177602 0.8375046 0.8576299
-:EIG00361: 0.8576299 0.8582702 0.8617580 0.8640588 0.8640588
-:EIG00366: 0.8666373 0.8666373 0.8682614 0.8682614 0.8684627
-:EIG00371: 0.8684627 0.8687679 0.8693780 0.8716611 0.8768377
-:EIG00376: 0.8768377 0.8800463 0.8800463 0.8802635 0.8811370
-:EIG00381: 0.8813147 0.8821112 0.8821112 0.8830654 0.8831064
-:EIG00386: 0.8847157 0.8847157 0.9046988 0.9046988 0.9048454
-:EIG00391: 0.9051220 0.9051220 0.9057557 0.9057557 0.9072079
-:EIG00396: 0.9073284 0.9073284 0.9075945 0.9096648 0.9100481
-
-:EIG00401: 0.9114414 0.9114414 0.9128225 0.9128225 0.9147147
-:EIG00406: 0.9215420 0.9215420 0.9225120 0.9285505 0.9285505
-:EIG00411: 0.9295750 0.9304074 0.9304074 0.9515353 0.9584992
-:EIG00416: 0.9584992 0.9591551 0.9595793 0.9595793 0.9596150
-:EIG00421: 0.9607722 0.9607722 0.9630147 0.9701852 0.9701852
-:EIG00426: 0.9850584 0.9859236 0.9860324 0.9860324 0.9894584
-:EIG00431: 0.9894584 0.9959558 0.9978633 0.9982270 0.9993360
-:EIG00436: 0.9993360 1.0005459 1.0005459 1.0021171 1.0032773
-:EIG00441: 1.0032773 1.0057936 1.0057936 1.0070542 1.0150518
-:EIG00446: 1.0150518 1.0161220 1.0161220 1.0165506 1.0191052
-
-:EIG00451: 1.0249257 1.0249257 1.0275957 1.0287118 1.0351929
-:EIG00456: 1.0351929 1.0381119 1.0381119 1.0388334 1.0388334
-:EIG00461: 1.0405097 1.0408469 1.0408546 1.0449115 1.0449115
-:EIG00466: 1.0483526 1.0483526 1.0509233 1.0593648 1.0616385
-:EIG00471: 1.0616385 1.0618953 1.0640020 1.0640020 1.0661878
-:EIG00476: 1.0662355 1.0662355 1.0739887 1.0739887 1.0824105
-:EIG00481: 1.0991981 1.1303707 1.1308832 1.1308832 1.1344433
-:EIG00486: 1.1344433 1.1501656 1.1527638 1.1527638 1.1565370
-:EIG00491: 1.1574388 1.1574388 1.1583054 1.1590326 1.1590326
-:EIG00496: 1.1594067 1.1594067 1.1675900 1.1755296 1.1847331
-
-:EIG00501: 1.1876081 1.1876081 1.1889055 1.1889055 1.1894883
-:EIG00506: 1.1919535 1.1924651 1.2024023 1.2024023 1.2041725
-:EIG00511: 1.2057713 1.2057713 1.2069932 1.2069932 1.2083104
-:EIG00516: 1.2083104 1.2103757 1.2106573 1.2138104 1.2145892
-:EIG00521: 1.2145892 1.2147027 1.2147027 1.2149563 1.2161954
-:EIG00526: 1.2161954 1.2163739 1.2163739 1.2199499 1.2226497
-:EIG00531: 1.2226497 1.2229472 1.2234628 1.2316387 1.2316387
-:EIG00536: 1.2323528 1.2324123 1.2324123 1.2343269 1.2411292
-:EIG00541: 1.2411292 1.2414931 1.2417176 1.2417176 1.2420120
-:EIG00546: 1.2422217 1.2424769 1.2424769 1.2426600 1.2431145
-
-:EIG00551: 1.2431145 1.2436529 1.2453521 1.2453521 1.2521988
-:EIG00556: 1.2521988 1.2561373 1.2613138 1.2744907 1.2744907
-:EIG00561: 1.2757264 1.2783164 1.2783164 1.2823528 1.2844922
-:EIG00566: 1.2844922 1.2846879 1.2865800 1.2867456 1.2867456
-:EIG00571: 1.2980437 1.2990489 1.3004741 1.3004741 1.3023993
-:EIG00576: 1.3023993 1.3027701 1.3027701 1.3055819 1.3149373
-:EIG00581: 1.3158230 1.3158230 1.3166377 1.3205165 1.3205165
-:EIG00586: 1.3265461 1.3265461 1.3272943 1.3274302 1.3274302
-:EIG00591: 1.3301832 1.3301832 1.3315424 1.3339557 1.3356858
-:EIG00596: 1.3367809 1.3367809 1.3480430 1.3481479 1.3481479
-
-:EIG00601: 1.3488130 1.3488130 1.3502118 1.3509268 1.3509268
-:EIG00606: 1.3515771 1.3515771 1.3529601 1.3539669 1.3539669
-:EIG00611: 1.3610436 1.3610436 1.3611819 1.3636766 1.3648783
-:EIG00616: 1.3650640 1.3650640 1.3664162 1.3727624 1.3727624
-:EIG00621: 1.3733886 1.3739720 1.3739720 1.3781181 1.3783669
-:EIG00626: 1.3783669 1.3783988 1.3796794 1.3803274 1.3803274
-:EIG00631: 1.3816135 1.3816135 1.3816589 1.3836959 1.3836959
-:EIG00636: 1.3843264 1.3844735 1.3846028 1.3846028 1.3860416
-:EIG00641: 1.3860416 1.3888098 1.3898253 1.3898253 1.3922691
-:EIG00646: 1.3993319 1.3993319 1.4023305 1.4161495 1.4165310
-
-:EIG00651: 1.4165310 1.4193936 1.4199360 1.4264866 1.4264866
-:EIG00656: 1.4300265 1.4300265 1.4322611 1.4322611 1.4340426
-:EIG00661: 1.4381973 1.4389834 1.4392917 1.4392917 1.4398198
-:EIG00666: 1.4398198 1.4427517 1.4432851 1.4471292 1.4471292
-:EIG00671: 1.4493117 1.4515141 1.4515141 1.4555614 1.4555614
-:EIG00676: 1.4562801 1.4570393 1.4570393 1.4630762 1.4630762
-:EIG00681: 1.4660183 1.4661546 1.4719269 1.4719269 1.4741748
-:EIG00686: 1.4755309 1.4762324 1.4762324 1.4763925 1.4763925
-:EIG00691: 1.4773710 1.4821084 1.4821084 1.4831022 1.4917962
-:EIG00696: 1.4922236 1.4922236 1.4955298 1.4955298 1.4996143
-
-:EIG00701: 1.4996143 1.5001679 1.5004586 1.5047727 1.5047727
-:EIG00706: 1.5058404 1.5058404 1.5058493 1.5072109 1.5082209
-:EIG00711: 1.5082209 1.5084514 1.5084514 1.5091162 1.5094669
-:EIG00716: 1.5094669 1.5109473 1.5274275 1.5274275 1.5286260
-:EIG00721: 1.5286734 1.5291570 1.5291570 1.5303250 1.5303250
-:EIG00726: 1.5320843 1.5435160 1.5435160 1.5440683 1.5487113
-:EIG00731: 1.5578173 1.5578173 1.5588876 1.5595157 1.5598838
-:EIG00736: 1.5598838 1.5619190 1.5688200 1.5688200 1.5729093
-:EIG00741: 1.5729093 1.5765545 1.5779611 1.5779611 1.5792378
-:EIG00746: 1.5792378 1.5796428 1.5796428 1.5808274 1.5821117
-
-:EIG00751: 1.5841271 1.5846796 1.5871259 1.5871259 1.5871826
-:EIG00756: 1.5880847 1.5880847 1.5888847 1.5986178 1.6030417
-:EIG00761: 1.6030417 1.6045924 1.6055468 1.6055468 1.6059732
-:EIG00766: 1.6060472 1.6069944 1.6069944 1.6094439 1.6094439
-:EIG00771: 1.6112368 1.6112368 1.6123919 1.6187023 1.6211160
-:EIG00776: 1.6211160 1.6302414 1.6348131 1.6348131 1.6418663
-:EIG00781: 1.6429367 1.6432045 1.6432045 1.6446319 1.6446319
-:EIG00786: 1.6492017 1.6497695 1.6497695 1.6505597 1.6510190
-:EIG00791: 1.6510190 1.6516230 1.6524588 1.6524588 1.6540238
-:EIG00796: 1.6552625 1.6552625 1.6554854 1.6554854 1.6566386
-
-:EIG00801: 1.6624207 1.6624207 1.6630905 1.6648924 1.6648924
-:EIG00806: 1.6656632 1.6657208 1.6657208 1.6665986 1.6665986
-:EIG00811: 1.6670696 1.6679953 1.6679953 1.6686519 1.6694715
-:EIG00816: 1.6722244 1.6758298 1.6758298 1.6812801 1.6933260
-:EIG00821: 1.6990072 1.6990072 1.6994760 1.7015498 1.7015498
-:EIG00826: 1.7028439 1.7028439 1.7038976 1.7038976 1.7044070
-:EIG00831: 1.7091687 1.7271874 1.7277673 1.7277673 1.7287778
-:EIG00836: 1.7287778 1.7308770 1.7411251 1.7571887 1.7571887
-:EIG00841: 1.7578678 1.7586043 1.7586043 1.7597404 1.7600061
-:EIG00846: 1.7600061 1.7618429 1.7618429 1.7622483 1.7622483
-
-:EIG00851: 1.7622960 1.7657450 1.7723537 1.7723537 1.7759176
-:EIG00856: 1.7759176 1.7763802 1.7763815 1.7789033 1.7789033
-:EIG00861: 1.7846280 1.7885270 1.7888828 1.7894284 1.7894284
-:EIG00866: 1.7896884 1.7896884 1.7916917 1.7917072 1.7917072
-:EIG00871: 1.7918063 1.7921597 1.7921597 1.7933255 1.7933255
-:EIG00876: 1.7958539 1.7958539 1.7974032 1.7974032 1.7984741
-:EIG00881: 1.8000062 1.8012344 1.8030694 1.8030694 1.8082465
-:EIG00886: 1.8148006 1.8310600 1.8310726 1.8310726 1.8315576
-:EIG00891: 1.8315576 1.8349729 1.8411265 1.8411265 1.8420938
-:EIG00896: 1.8420938 1.8423739 1.8442979 1.8442979 1.8448900
-
-:EIG00901: 1.8485434 1.8524899 1.8524899 1.8602337 1.8632417
-:EIG00906: 1.8632417 1.8691358 1.8691358 1.8718503 1.8718912
-:EIG00911: 1.8729548 1.8729548 1.8730725 1.8730725 1.8833061
-:EIG00916: 1.8906977 1.8906977 1.8929205 1.8929205 1.8931596
-:EIG00921: 1.8942440 1.8964813 1.8964813 1.9038407 1.9038407
-:EIG00926: 1.9054331 1.9054331 1.9056941 1.9060327 1.9064238
-:EIG00931: 1.9064238 1.9069739 1.9100247 1.9115678 1.9136070
-:EIG00936: 1.9136070 1.9228664 1.9228664 1.9249620 1.9265520
-:EIG00941: 1.9274306 1.9274306 1.9280316 1.9280316 1.9294441
-:EIG00946: 1.9294441 1.9307233 1.9331757 1.9386727 1.9390038
-
-:EIG00951: 1.9390038 1.9406130 1.9406130 1.9475659 1.9479845
-:EIG00956: 1.9479845 1.9493885 1.9493885 1.9514247 1.9520205
-:EIG00961: 1.9553777 1.9553777 1.9561975 1.9566368 1.9566368
-:EIG00966: 1.9599150 1.9601165 1.9603026 1.9603026 1.9616573
-:EIG00971: 1.9616573 1.9621042 1.9633548 1.9667724 1.9698230
-:EIG00976: 1.9701196 1.9701196 1.9706438 1.9715719 1.9715719
-:EIG00981: 1.9719537 1.9722286 1.9722286 1.9723977 1.9723977
-:EIG00986: 1.9739397 1.9739833 1.9739833 1.9764782 1.9764782
-:EIG00991: 1.9777069 1.9777069 1.9778257 1.9790711 1.9790711
-:EIG00996: 1.9826586 1.9842961 1.9892519 1.9892519 1.9935661
-
-:EIG01001: 1.9969409 1.9969409 1.9997559 1.9997559 2.0105757
-:EIG01006: 2.0113141 2.0113141 2.0116007 2.0196320 2.0232572
-:EIG01011: 2.0234699 2.0257854 2.0257854 2.0265077 2.0265077
-:EIG01016: 2.0286080 2.0286080 2.0293252 2.0293252 2.0298384
-:EIG01021: 2.0382951 2.0467578 2.0467578 2.0473003 2.0479714
-:EIG01026: 2.0481613 2.0482796 2.0482796 2.0490161 2.0490161
-:EIG01031: 2.0492712 2.0523093 2.0523093 2.0528924 2.0532410
-:EIG01036: 2.0532410 2.0568131 2.0568131 2.0616257 2.0619394
-:EIG01041: 2.0619394 2.0643840 2.0643840 2.0649634 2.0658789
-:EIG01046: 2.0658789 2.0670711 2.0677333 2.0677333 2.0689051
-
-:EIG01051: 2.0764731 2.0764731 2.0767986 2.0771401 2.0773686
-:EIG01056: 2.0773686 2.0937055 2.0959873 2.0959873 2.0982989
-:EIG01061: 2.1026334 2.1026334 2.1087700 2.1096579 2.1096579
-:EIG01066: 2.1119085 2.1124093 2.1124686 2.1124686 2.1127300
-:EIG01071: 2.1142445 2.1142445 2.1162714 2.1162714 2.1172310
-:EIG01076: 2.1172310 2.1175909 2.1187679 2.1187679 2.1193075
-:EIG01081: 2.1224862 2.1238785 2.1238785 2.1259301 2.1259301
-:EIG01086: 2.1267994 2.1292964 2.1397426 2.1397426 2.1545293
-:EIG01091: 2.1545293 2.1550997 2.1560470 2.1560470 2.1561128
-:EIG01096: 2.1586247 2.1611981 2.1630783 2.1632258 2.1632258
-
-:EIG01101: 2.1638471 2.1638471 2.1641179 2.1641179 2.1649464
-:EIG01106: 2.1649868 2.1649868 2.1652917 2.1660771 2.1664796
-:EIG01111: 2.1664796 2.1676044 2.1676044 2.1699006 2.1699006
-:EIG01116: 2.1722246 2.1734504 2.1734504 2.1736717 2.1745268
-:EIG01121: 2.1747695 2.1747695 2.1772652 2.1785639 2.1785639
-:EIG01126: 2.1840518 2.1861657 2.1868945 2.1868945 2.1874807
-:EIG01131: 2.1885502 2.1886334 2.1886334 2.1896817 2.1896817
-:EIG01136: 2.1903940 2.1903940 2.1907138 2.1907138 2.1935473
-:EIG01141: 2.1938002 2.1967801 2.1967801 2.2014311 2.2015267
-:EIG01146: 2.2038231 2.2038231 2.2045192 2.2045192 2.2048630
-
-:EIG01151: 2.2093638 2.2098900 2.2098900 2.2104550 2.2104550
-:EIG01156: 2.2113245 2.2113245 2.2118200 2.2120993 2.2122416
-:EIG01161: 2.2122416 2.2132843 2.2139430 2.2139430 2.2144161
-:EIG01166: 2.2147658 2.2147658 2.2150291 2.2160444 2.2182865
-:EIG01171: 2.2184526 2.2184526 2.2194372 2.2194372 2.2207869
-:EIG01176: 2.2216497 2.2216497 2.2237485 2.2237485 2.2241804
-:EIG01181: 2.2241804 2.2245233 2.2245233 2.2245413 2.2246133
-:EIG01186: 2.2260073 2.2260073 2.2268979 2.2298920 2.2315287
-:EIG01191: 2.2446072 2.2446072 2.2452489 2.2454977 2.2454977
-:EIG01196: 2.2465308 2.2465308 2.2466246 2.2503816 2.2518779
-
-:EIG01201: 2.2518779 2.2547974 2.2547974 2.2582050 2.2586406
-:EIG01206: 2.2586406 2.2601646 2.2609379 2.2633188 2.2633188
-:EIG01211: 2.2761561 2.2761561 2.2776153 2.2785251 2.2790911
-:EIG01216: 2.2790911 2.2969513 2.3081007 2.3081007 2.3092254
-:EIG01221: 2.3139961 2.3139961 2.3385173 2.3442188 2.3442188
-:EIG01226: 2.3459169 2.3459169 2.3483194 2.3488163 2.3498542
-:EIG01231: 2.3498542 2.3509592 2.3520792 2.3532320 2.3532320
-:EIG01236: 2.3556170 2.3575273 2.3575273 2.3585894 2.3585894
-:EIG01241: 2.3625503 2.3842630 2.3842630 2.3842686 2.3849243
-:EIG01246: 2.3849243 2.3890288 2.3967232 2.3967232 2.3969786
-
-:EIG01251: 2.3974312 2.3974312 2.3988369 2.3998167 2.3998167
-:EIG01256: 2.4003762 2.4012566 2.4012566 2.4019405 2.4032340
-:EIG01261: 2.4034382 2.4034382 2.4049369 2.4049369 2.4072585
-:EIG01266: 2.4072585 2.4125567 2.4125567 2.4137251 2.4144821
-:EIG01271: 2.4144821 2.4148974 2.4148974 2.4152599 2.4154432
-:EIG01276: 2.4160511 2.4167569 2.4167569 2.4177122 2.4199598
-:EIG01281: 2.4199598 2.4205269 2.4205269 2.4205944 2.4223048
-:EIG01286: 2.4223048 2.4231622 2.4232695 2.4232695 2.4236809
-:EIG01291: 2.4236809 2.4247092 2.4266704 2.4301787 2.4301787
-:EIG01296: 2.4327801 2.4380475 2.4435912 2.4438122 2.4440154
-
-:EIG01301: 2.4440154 2.4447581 2.4447581 2.4450500 2.4450500
-:EIG01306: 2.4464971 2.4464971 2.4471483 2.4510775 2.4510775
-:EIG01311: 2.4543191 2.4543191 2.4543359 2.4554745 2.4570165
-:EIG01316: 2.4570165 2.4617858 2.4632338 2.4632338 2.4638928
-:EIG01321: 2.4693183 2.4707123 2.4707123 2.4717733 2.4717733
-:EIG01326: 2.4722068 2.4722068 2.4723333 2.4756759 2.4769334
-:EIG01331: 2.4769334 2.4794169 2.4794169 2.4814709 2.4836887
-:EIG01336: 2.4857338 2.4857338 2.4870497 2.4893733 2.4923868
-:EIG01341: 2.4923868 2.4931928 2.4931928 2.4983955
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.456114 -0.400045 2.00000000
-:BAN00090: 90 -0.438796 -0.398074 2.00000000
-:BAN00091: 91 -0.434779 -0.392082 2.00000000
-:BAN00092: 92 -0.396893 -0.370507 2.00000000
-:BAN00093: 93 -0.384258 -0.308543 2.00000000
-:BAN00094: 94 -0.383974 -0.308543 2.00000000
-:BAN00095: 95 -0.377131 -0.308538 2.00000000
-:BAN00096: 96 -0.341358 -0.301015 2.00000000
-:BAN00097: 97 -0.306940 -0.269768 2.00000000
-:BAN00098: 98 -0.223153 -0.205896 1.89918181
-:BAN00099: 99 -0.206408 -0.194646 0.10081819
-:BAN00100: 100 -0.198821 -0.194646 0.00000000
-:BAN00101: 101 -0.157636 -0.101328 0.00000000
-:BAN00102: 102 -0.100571 -0.072750 0.00000000
-:BAN00103: 103 -0.099612 -0.059749 0.00000000
-:BAN00104: 104 -0.091893 -0.044143 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2063658699
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.829296
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6578 1.1473 0.0208 0.0030 0.3755 0.4872 0.2843 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6578 -1.1762 1.1473 -0.6444 0.0208 -0.8158 0.0030 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.44133 -5.09406 4.65269 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.971042
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6462 1.2899 0.0304 0.0043 0.4603 0.4804 0.3492 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6462 -1.2813 1.2899 -0.7374 0.0304 -0.7458 0.0043 -0.8354
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53571 -0.50873 -2.54371 4.07941 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.969961
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2895 0.0300 0.0041 0.4592 0.4823 0.3478 0.0031 0.0107 0.0107 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2760 1.2895 -0.7295 0.0300 -0.7645 0.0041 -0.8575
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48405 -0.12321 -2.65427 4.13831 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981586
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6462 1.3005 0.0305 0.0042 0.4773 0.4793 0.3440 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6462 -1.2729 1.3005 -0.7247 0.0305 -0.7572 0.0042 -0.8519
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21074 -0.18792 -2.29956 4.51029 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980917
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3000 0.0306 0.0042 0.3446 0.4757 0.4797 0.0092 0.0051 0.0023 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2717 1.3000 -0.7231 0.0306 -0.7578 0.0042 -0.8528
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46770 -2.13312 -2.33458 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992979
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6466 1.3112 0.0309 0.0043 0.3608 0.4672 0.4832 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6466 -1.2678 1.3112 -0.7146 0.0309 -0.7662 0.0043 -0.8554
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.82762 -1.51567 -2.31197 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987739
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6468 1.3057 0.0306 0.0043 0.3435 0.4811 0.4810 0.0086 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6468 -1.2768 1.3057 -0.7284 0.0306 -0.7632 0.0043 -0.8524
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61735 -2.31588 -2.30146 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982885
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6466 1.3008 0.0308 0.0043 0.3399 0.4790 0.4819 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6466 -1.2674 1.3008 -0.7199 0.0308 -0.7454 0.0043 -0.8430
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.71749 -2.28786 -2.42961 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.982651
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6458 1.3020 0.0307 0.0042 0.3445 0.4800 0.4775 0.0093 0.0052 0.0025 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6458 -1.2716 1.3020 -0.7223 0.0307 -0.7578 0.0042 -0.8533
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.50442 -2.31872 -2.18571 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.984104
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6463 1.3026 0.0306 0.0043 0.3423 0.4800 0.4801 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6463 -1.2712 1.3026 -0.7229 0.0306 -0.7554 0.0043 -0.8503
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62788 -2.31083 -2.31705 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.983816
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6465 1.3018 0.0307 0.0043 0.3406 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6465 -1.2652 1.3018 -0.7173 0.0307 -0.7442 0.0043 -0.8422
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.69581 -2.31811 -2.37771 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.985377
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6456 1.3048 0.0307 0.0042 0.4789 0.4793 0.3464 0.0031 0.0113 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6456 -1.2673 1.3048 -0.7168 0.0307 -0.7539 0.0042 -0.8493
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21688 -0.05006 -2.23279 4.44966 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.987876
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6444 1.3084 0.0307 0.0042 0.3521 0.9562 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6444 -1.2616 1.3084 -0.7083 0.0307 -0.7498 0.0042 -0.8462
-:VZZ013: EFG INSIDE SPHERE 13 = 4.223695 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 195.999999
-
-:SUM : SUM OF EIGENVALUES = -173.108089926
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 158.783796892 0.000000000 0.000000000 158.783796892
-
-:1S 001: 1S -19.806941458 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.266053172 2.939827679 21.061871492 0.000000000
-
-:1S 002: 1S -19.744951537 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.891519497 -35.610176212 -4.485144586 0.000000000
-
-:1S 003: 1S -19.738110671 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.044348747 -0.624854398 13.029374168 0.000000000
-
-:1S 004: 1S -19.726146360 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.789461474 0.000000000 0.000000000 -5.789461474
-
-:1S 005: 1S -19.723895555 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 14.053496455 0.000000000 0.000000000 -14.053496455
-
-:1S 006: 1S -19.710307378 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.809638933 0.000000000 0.000000000 1.809638933
-
-:1S 007: 1S -19.724733921 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.997879629 0.000000000 0.000000000 6.997879629
-
-:1S 008: 1S -19.719993031 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.840647782 0.000000000 0.000000000 -6.840647782
-
-:1S 009: 1S -19.721509881 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.488102644 0.000000000 0.000000000 -0.488102644
-
-:1S 010: 1S -19.722163329 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 3.744888406 0.000000000 0.000000000 -3.744888406
-
-:1S 011: 1S -19.717515631 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 4.682924247 -2.628294095 -3.875803098 0.000000000
-
-:1S 012: 1S -19.715593648 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.706937091 Ry
-:CINT Core integral, Spin Up atom 1 1.99975953
-:CINT Core integral, Spin Up atom 2 1.99975474
-:CINT Core integral, Spin Up atom 3 1.99975462
-:CINT Core integral, Spin Up atom 4 1.99975428
-:CINT Core integral, Spin Up atom 5 1.99975424
-:CINT Core integral, Spin Up atom 6 1.99975378
-:CINT Core integral, Spin Up atom 7 1.99975405
-:CINT Core integral, Spin Up atom 8 1.99975425
-:CINT Core integral, Spin Up atom 9 1.99975416
-:CINT Core integral, Spin Up atom 10 1.99975418
-:CINT Core integral, Spin Up atom 11 1.99975422
-:CINT Core integral, Spin Up atom 12 1.99975409
-:CINT Core integral, Spin Up atom 13 1.99975401
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.780539 0.000000 122.819883 127.600422
-:RTO002: 2 4.613053 0.000000 122.774654 127.387707
-:RTO003: 3 4.609644 0.000000 122.772612 127.382256
-:RTO004: 4 4.608686 0.000000 122.768499 127.377185
-:RTO005: 5 4.606050 0.000000 122.767992 127.374042
-:RTO006: 6 4.607714 0.000000 122.761665 127.369379
-:RTO007: 7 4.611317 0.000000 122.765134 127.376451
-:RTO008: 8 4.611995 0.000000 122.768044 127.380039
-:RTO009: 9 4.604309 0.000000 122.766956 127.371265
-:RTO010: 10 4.609111 0.000000 122.767093 127.376204
-:RTO011: 11 4.611708 0.000000 122.767734 127.379442
-:RTO012: 12 4.602771 0.000000 122.766401 127.369172
-:RTO013: 13 4.592832 0.000000 122.765958 127.358790
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.3911578
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8290552
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9707974
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9697157
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9813404
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9806707
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9927320
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9874928
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9826395
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9824054
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9838578
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9835709
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9851324
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9876292
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98798
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4074126
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8209371
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9695976
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9714757
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9812786
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9821432
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9934088
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9877766
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9824169
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9843658
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9840934
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9830191
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9860552
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9876623
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0128668
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0080281
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0073644
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0077003
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0074722
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0075706
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0076383
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0077647
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0075206
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0076434
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0078953
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0075983
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0075664
-
-:DIS : CHARGE DISTANCE ( 0.0128668 for atom 1 spin 1) 0.0079761
-:BIG check (qbig,qrms,qtot) 0.429D-02 0.571D-02 0.798D-02
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 8 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70087 DISTAN 1.146E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33793 DISTAN 8.205E-02 %
- Step History
- 1 3.5000E-02 9.5799E-01 1.0000E+00 2.5000E+00
- 2 8.7500E-02 8.9381E-01 1.0000E+00 1.0000E+00
- 3 9.4503E-02 3.9153E-01 5.8294E-01 1.0000E+00
- 4 1.2387E-01 5.0219E-01 7.5121E-01 1.0000E+00
- 5 1.7255E-01 6.9242E-01 8.6930E-01 1.0000E+00
- 6 1.9692E-01 3.8150E-01 7.6174E-01 1.0000E+00
- 7 2.0000E-01 4.8849E-01 3.7869E-01 1.0000E+00
- 8 2.0000E-01 1.0000E+00 3.4223E-01 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 0
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 4.322387E+00 0.000000E+00 9.545653E-01 4.372490E+00 8.687848E+00 0.000000E+00
- 2 1.169277E+00 0.000000E+00 9.593510E-01 1.911663E+00 2.970454E+00 0.000000E+00
- 3 2.098767E-01 0.000000E+00 9.705231E-01 1.542096E+00 1.872972E+00 0.000000E+00
- 4 4.595336E-02 0.000000E+00 6.939147E-01 1.542523E-01 1.960900E-01 0.000000E+00
- 5 4.102206E-03 0.000000E+00 6.725726E-01 1.392522E-02 1.868919E-02 0.000000E+00
- 6 9.610754E-04 0.000000E+00 6.993943E-01 5.304983E-03 6.241807E-03 0.000000E+00
- 7 1.931953E-05 0.000000E+00 6.552824E-01 2.561698E-04 2.682096E-04 0.000000E+00
- 8 -4.769399E-16 0.000000E+00 1.469731E-01 1.265086E-05 1.308966E-05 0.000000E+00
-
-:INFO : <Y>/<S> 0.125D+01 0.101D+01
-:INFO : Ratio Explained 8.245E-04
-Expected diagonalization 3.0747E-05 2.5000E-04
-:INFO : Singular value 8.692E+00 Weight 1.000E+00 Projections 2.336E+00 -2.783E-03
-:INFO : Singular value 2.970E+00 Weight 1.000E+00 Projections -8.259E-01 -1.063E-03
-:INFO : Singular value 1.873E+00 Weight 1.000E+00 Projections -1.469E+00 3.581E-02
-:INFO : Singular value 1.960E-01 Weight 1.000E+00 Projections 1.839E-02 -1.049E-01
-:INFO : Singular value 1.870E-02 Weight 9.998E-01 Projections -2.404E-01 -4.441E-01
-:INFO : Singular value 6.239E-03 Weight 9.984E-01 Projections 3.817E-01 -1.481E-02
-:INFO : Singular value 2.688E-04 Weight 5.361E-01 Projections -1.423E-01 2.885E+00
-:INFO : Singular value 1.306E-05 Weight 2.721E-03 Projections -1.011E-01 6.930E-03
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 46.61 1.647E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 26.96 2.175E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 0.84
-:INFO : Bounds 0.327D+00 0.200D+00 0.342D+00 0.200D+00
-:DIRM : MEMORY 8/8 RESCALE 5.98 RED 0.481 PRED 0.342 NEXT 0.439 COND 1.08E+00
-:INFOA : Angle MSEC to MSR1 Full 2.61
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.096E-02 |PRATT|= 3.221E-02 ANGLE= 45.9 DEGREES
-:DIRQ : |MSR1|= 3.022E-02 |PRATT|= 1.103E-01 ANGLE= 17.4 DEGREES
-:DIR : |MSR1|= 3.214E-02 |PRATT|= 1.149E-01 ANGLE= 21.9 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4181733
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8220320
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9700592
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9706464
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9812059
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9815326
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9926351
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9876114
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9822037
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9835596
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9840005
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9830376
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9855428
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9872634
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22732100
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 33.286 0.000 0.000 -33.286 partial forces
-:FOR002: 2.ATOM 50.151 -50.070 2.854 0.000 partial forces
-:FOR003: 3.ATOM 11.083 2.819 10.718 0.000 partial forces
-:FOR004: 4.ATOM 6.356 -5.562 -3.077 0.000 partial forces
-:FOR005: 5.ATOM 4.592 0.000 0.000 4.592 partial forces
-:FOR006: 6.ATOM 36.261 0.000 0.000 36.261 partial forces
-:FOR007: 7.ATOM 3.703 0.000 0.000 -3.703 partial forces
-:FOR008: 8.ATOM 11.509 0.000 0.000 -11.509 partial forces
-:FOR009: 9.ATOM 5.746 0.000 0.000 5.746 partial forces
-:FOR010: 10.ATOM 1.148 0.000 0.000 1.148 partial forces
-:FOR011: 11.ATOM 1.577 0.000 0.000 1.577 partial forces
-:FOR012: 12.ATOM 2.776 1.106 2.546 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -16.643 28.827 0.000 partial forces
-:FCA002: 2.ATOM -50.070 2.854 0.000 partial forces
-:FCA003: 3.ATOM 2.819 10.718 0.000 partial forces
-:FCA004: 4.ATOM -5.562 -3.077 0.000 partial forces
-:FCA005: 5.ATOM 2.296 3.977 0.000 partial forces
-:FCA006: 6.ATOM 18.131 31.403 0.000 partial forces
-:FCA007: 7.ATOM -3.703 0.000 0.000 partial forces
-:FCA008: 8.ATOM -5.754 -9.967 0.000 partial forces
-:FCA009: 9.ATOM 5.746 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.574 0.994 0.000 partial forces
-:FCA011: 11.ATOM 1.577 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.106 2.546 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -19.217839357 19.217839357 0.000000000 partial forces
-:FGL002: 2.ATOM -57.815630123 -26.054008236 0.000000000 partial forces
-:FGL003: 3.ATOM 3.254867103 12.345695500 0.000000000 partial forces
-:FGL004: 4.ATOM -6.421972285 -6.288027824 0.000000000 partial forces
-:FGL005: 5.ATOM 2.651120385 5.302240770 0.000000000 partial forces
-:FGL006: 6.ATOM 20.935441791 41.870883582 0.000000000 partial forces
-:FGL007: 7.ATOM -4.276121991 -2.138060996 0.000000000 partial forces
-:FGL008: 8.ATOM -6.644509453 -13.289018906 0.000000000 partial forces
-:FGL009: 9.ATOM 6.634843194 3.317421597 0.000000000 partial forces
-:FGL010: 10.ATOM 0.662878891 1.325757781 0.000000000 partial forces
-:FGL011: 11.ATOM 1.820438378 0.910219189 0.000000000 partial forces
-:FGL012: 12.ATOM 1.277674170 3.185261734 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE010: 10. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11478E+01
-:EFG001: EFG = 4.52862 *10**21 V / m**2
- V20 TOT/SRF= 3.92190 0.18010
- V22 TOT/SRF= 1.28898 -0.99732
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.97533 0.00000 0.00000 -0.97533 0.00000 0.00000
- 0.00000 -3.55329 0.00000 0.00000 -3.55329 0.00000
- 0.00000 0.00000 4.52862 0.00000 0.00000 4.52862
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.56926
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11745E+01
-:EFG002: EFG = 2.18831 *10**21 V / m**2
- V20 TOT/SRF= 1.89514 -1.05149
- V22 TOT/SRF= 0.36192 -0.09804
- V22M TOT/SRF= -0.51964 -0.04249
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.73224 -0.51964 0.00000 -0.46091 0.00000 0.00000
- -0.51964 -1.45607 0.00000 0.00000 -1.72741 0.00000
- 0.00000 0.00000 2.18831 0.00000 0.00000 2.18831
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5222 0.0000
- -0.5222 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.6
-
-:ETA002: ASYMM. ETA = 0.57876
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11718E+01
-:EFG003: EFG = 2.26823 *10**21 V / m**2
- V20 TOT/SRF= 1.96434 -1.00493
- V22 TOT/SRF= 0.52943 -0.00549
- V22M TOT/SRF= -0.08955 0.02132
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.60468 -0.08955 0.00000 -0.59716 0.00000 0.00000
- -0.08955 -1.66354 0.00000 0.00000 -1.67106 0.00000
- 0.00000 0.00000 2.26823 0.00000 0.00000 2.26823
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0840 0.0000
- -0.0840 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47345
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11660E+01
-:EFG004: EFG = 2.65362 *10**21 V / m**2
- V20 TOT/SRF= 2.29810 -0.99680
- V22 TOT/SRF= 0.03039 -0.01055
- V22M TOT/SRF= -0.17435 0.00029
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.29642 -0.17435 0.00000 -1.14983 0.00000 0.00000
- -0.17435 -1.35720 0.00000 0.00000 -1.50379 0.00000
- 0.00000 0.00000 2.65362 0.00000 0.00000 2.65362
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8408 0.0000
- -0.8408 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13339
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11649E+01
-:EFG005: EFG = 2.58487 *10**21 V / m**2
- V20 TOT/SRF= -1.19386 0.50176
- V22 TOT/SRF= 1.89559 -0.86165
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.58487 0.00000 0.00000 2.58487 0.00000 0.00000
- 0.00000 -1.20632 0.00000 0.00000 -1.20632 0.00000
- 0.00000 0.00000 -1.37855 0.00000 0.00000 -1.37855
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06663
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11589E+01
-:EFG006: EFG = 1.89640 *10**21 V / m**2
- V20 TOT/SRF= -1.14694 0.53753
- V22 TOT/SRF= 1.23421 -0.94887
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.89640 0.00000 0.00000 1.89640 0.00000 0.00000
- 0.00000 -0.57202 0.00000 0.00000 -0.57202 0.00000
- 0.00000 0.00000 -1.32438 0.00000 0.00000 -1.32438
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.39673
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11693E+01
-:EFG007: EFG = 2.73241 *10**21 V / m**2
- V20 TOT/SRF= -1.19667 0.48663
- V22 TOT/SRF= 2.04152 -0.88526
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.73241 0.00000 0.00000 2.73241 0.00000 0.00000
- 0.00000 -1.35062 0.00000 0.00000 -1.35062 0.00000
- 0.00000 0.00000 -1.38179 0.00000 0.00000 -1.38179
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01141
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11602E+01
-:EFG008: EFG = 2.87042 *10**21 V / m**2
- V20 TOT/SRF= -1.28551 0.50371
- V22 TOT/SRF= 2.12823 -0.84649
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.87042 0.00000 0.00000 2.87042 0.00000 0.00000
- 0.00000 -1.38603 0.00000 0.00000 -1.38603 0.00000
- 0.00000 0.00000 -1.48438 0.00000 0.00000 -1.48438
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03426
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11646E+01
-:EFG009: EFG = 2.61034 *10**21 V / m**2
- V20 TOT/SRF= -1.07484 0.50159
- V22 TOT/SRF= 1.98977 -0.86308
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.61034 0.00000 0.00000 2.61034 0.00000 0.00000
- 0.00000 -1.36921 0.00000 0.00000 -1.36921 0.00000
- 0.00000 0.00000 -1.24112 0.00000 0.00000 -1.24112
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04907
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11645E+01
-:EFG010: EFG = 2.76530 *10**21 V / m**2
- V20 TOT/SRF= -1.19953 0.49609
- V22 TOT/SRF= 2.07275 -0.85679
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.76530 0.00000 0.00000 2.76530 0.00000 0.00000
- 0.00000 -1.38020 0.00000 0.00000 -1.38020 0.00000
- 0.00000 0.00000 -1.38509 0.00000 0.00000 -1.38509
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00177
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11576E+01
-:EFG011: EFG = 2.84785 *10**21 V / m**2
- V20 TOT/SRF= -1.26264 0.48601
- V22 TOT/SRF= 2.11887 -0.85532
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.84785 0.00000 0.00000 2.84785 0.00000 0.00000
- 0.00000 -1.38988 0.00000 0.00000 -1.38988 0.00000
- 0.00000 0.00000 -1.45797 0.00000 0.00000 -1.45797
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02391
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11587E+01
-:EFG012: EFG = 2.56022 *10**21 V / m**2
- V20 TOT/SRF= 2.21721 -1.00588
- V22 TOT/SRF= 0.02007 0.00973
- V22M TOT/SRF= -0.04163 0.00444
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.26004 -0.04163 0.00000 -1.23389 0.00000 0.00000
- -0.04163 -1.30018 0.00000 0.00000 -1.32633 0.00000
- 0.00000 0.00000 2.56022 0.00000 0.00000 2.56022
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.6280 0.0000
- -0.6280 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 32.1
-
-:ETA012: ASYMM. ETA = 0.03610
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11505E+01
-:EFG013: EFG = 2.36497 *10**21 V / m**2
- V20 TOT/SRF= 2.04813 -1.02023
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.18249 0.00000 0.00000 -1.18249 0.00000 0.00000
- 0.00000 -1.18249 0.00000 0.00000 -1.18249 0.00000
- 0.00000 0.00000 2.36497 0.00000 0.00000 2.36497
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 186.463185538 0.000000000 0.000000000 -186.463185538
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 54.632404306 -52.902393107 -13.639516259 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 37.400419355 34.063120695 15.443289040 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.915216289 -4.457406897 -17.351844237 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 8.623989055 0.000000000 0.000000000 8.623989055
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 47.590046780 0.000000000 0.000000000 47.590046780
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 6.123152694 0.000000000 0.000000000 -6.123152694
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 16.921299314 0.000000000 0.000000000 -16.921299314
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 12.006994889 0.000000000 0.000000000 12.006994889
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.223974417 0.000000000 0.000000000 1.223974417
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 5.882882849 0.000000000 0.000000000 5.882882849
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.892266140 4.597347161 7.611622442 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8569355E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8569355E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7709994E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7709994E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7716119E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7716119E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7674441E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7674441E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7704942E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7704942E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.7952145E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.7952145E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7700265E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7700265E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7695672E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7695672E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7722571E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7722571E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7697028E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7697028E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7696586E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7696586E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7766121E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7766121E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7786943E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7786943E-03
-:DEN : DENSITY INTEGRAL = -1607.70408438 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69355 0.12976
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83261 -2.69355 -1.13906 v5,v5c,v5x -0.01425 0.12976 -0.14400
-:VZERY:v0,v0c,v0x -0.17399 0.00000 -0.17399 v5,v5c,v5x -0.17399 0.00000 -0.17399
-:VZERX:v0,v0c,v0x -0.27121 -0.08318 -0.18804 v5,v5c,v5x -0.12187 0.04162 -0.16348
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1760
- APW+lo
-:E1_0001: E( 1)= -0.6440
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2810
- APW+lo
-:E1_0002: E( 1)= -0.7370
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7300
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2730
- APW+lo
-:E1_0004: E( 1)= -0.7250
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2720
- APW+lo
-:E1_0005: E( 1)= -0.7230
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2680
- APW+lo
-:E1_0006: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2770
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2670
- APW+lo
-:E1_0008: E( 1)= -0.7200
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2720
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7230
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2650
- APW+lo
-:E1_0011: E( 1)= -0.7170
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2670
- APW+lo
-:E1_0012: E( 1)= -0.7170
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4064
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2620
- APW+lo
-:E1_0013: E( 1)= -0.7080
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6653202 -1.6019751 -1.6019751 -1.5975922 -1.5975922
-:EIG00006: -1.5968804 -1.5635664 -1.4634016 -1.4626606 -1.4626606
-:EIG00011: -1.4560767 -1.4560767 -1.4324992 -1.3956550 -1.3956550
-:EIG00016: -1.3944044 -1.3877007 -1.3877007 -1.3290836 -1.2352149
-:EIG00021: -1.2339482 -1.2339482 -1.2300487 -1.2300487 -1.1877185
-:EIG00026: -1.1583214 -1.1580665 -1.1580665 -1.1380450 -1.1380450
-:EIG00031: -1.0999449 -1.0590860 -1.0578956 -1.0578956 -1.0372628
-:EIG00036: -1.0372628 -0.9597947 -0.8814690 -0.8814690 -0.8812681
-:EIG00041: -0.8749548 -0.8749548 -0.8685481 -0.8667144 -0.8642036
-:EIG00046: -0.8642036 -0.8292634 -0.8292634 -0.7749816 -0.7633566
-
-:EIG00051: -0.7596266 -0.7576643 -0.7576643 -0.7304526 -0.7304526
-:EIG00056: -0.7141370 -0.6851377 -0.6851377 -0.6815974 -0.6815444
-:EIG00061: -0.6815444 -0.6704697 -0.6697149 -0.6697149 -0.6666064
-:EIG00066: -0.6666064 -0.6664961 -0.6661326 -0.6635912 -0.6635912
-:EIG00071: -0.6471772 -0.5850589 -0.5850589 -0.5435953 -0.5371411
-:EIG00076: -0.5371411 -0.5334916 -0.5264559 -0.5254578 -0.5254578
-:EIG00081: -0.5225037 -0.5225037 -0.5104804 -0.4988855 -0.4574633
-:EIG00086: -0.4574633 -0.4574263 -0.4556587 -0.4556587 -0.4346331
-:EIG00091: -0.4346331 -0.3964252 -0.3085603 -0.3085603 -0.3080128
-:EIG00096: -0.3065812 -0.3065812 -0.2217404 -0.1920433 -0.1920433
-
-:EIG00101: -0.1008887 -0.0996253 -0.0996253 -0.0915146 -0.0915146
-:EIG00106: -0.0382730 0.0411709 0.0411709 0.0457001 0.0486734
-:EIG00111: 0.0517558 0.0517558 0.1020055 0.1082805 0.1129623
-:EIG00116: 0.1405482 0.1407369 0.1407369 0.1438837 0.1438837
-:EIG00121: 0.1537408 0.1713424 0.1781923 0.1781923 0.1847720
-:EIG00126: 0.1847720 0.1908315 0.1977165 0.1986799 0.1986799
-:EIG00131: 0.2003032 0.2003032 0.2018926 0.2067650 0.2095341
-:EIG00136: 0.2095341 0.2107368 0.2120463 0.2120463 0.2155472
-:EIG00141: 0.2836119 0.2854184 0.2867635 0.2867635 0.2877602
-:EIG00146: 0.2877602 0.3075447 0.3096038 0.3096038 0.3120667
-
-:EIG00151: 0.3120667 0.3140788 0.3249345 0.3303917 0.3310480
-:EIG00156: 0.3310480 0.3329527 0.3329527 0.3374479 0.3381797
-:EIG00161: 0.3381797 0.3396553 0.3446616 0.3457842 0.3457842
-:EIG00166: 0.3659534 0.3884632 0.3892955 0.3895197 0.3895197
-:EIG00171: 0.3899486 0.3899486 0.3929285 0.4027531 0.4027531
-:EIG00176: 0.4039808 0.4039808 0.4043792 0.4050602 0.4050602
-:EIG00181: 0.4055686 0.4079001 0.4088993 0.4088993 0.4243032
-:EIG00186: 0.4260163 0.4260163 0.4278598 0.4278598 0.4281798
-:EIG00191: 0.4352906 0.4352906 0.4358603 0.4358603 0.4359758
-:EIG00196: 0.4403480 0.4417687 0.4495889 0.4495889 0.4609417
-
-:EIG00201: 0.4609417 0.4644410 0.4647115 0.4647115 0.4750865
-:EIG00206: 0.4750865 0.4764523 0.4766334 0.4766334 0.4769390
-:EIG00211: 0.4822758 0.4837356 0.4837356 0.4867167 0.4867167
-:EIG00216: 0.4874381 0.4875418 0.4875418 0.4884665 0.4884665
-:EIG00221: 0.4886585 0.4891467 0.4988189 0.5000222 0.5000222
-:EIG00226: 0.5022160 0.5022746 0.5022746 0.5030186 0.5030186
-:EIG00231: 0.5044098 0.5045538 0.5045538 0.5083767 0.5588260
-:EIG00236: 0.5720234 0.5732238 0.5732238 0.5738237 0.5747940
-:EIG00241: 0.5747940 0.5930759 0.5976336 0.5983920 0.5983920
-:EIG00246: 0.5999892 0.5999892 0.6011370 0.6011370 0.6020201
-
-:EIG00251: 0.6040639 0.6040639 0.6048460 0.6060668 0.6071787
-:EIG00256: 0.6198914 0.6198914 0.6204442 0.6204442 0.6209286
-:EIG00261: 0.6214964 0.6249274 0.6259675 0.6259675 0.6301620
-:EIG00266: 0.6303603 0.6303603 0.6316694 0.6351341 0.6351341
-:EIG00271: 0.6471634 0.6472592 0.6472592 0.6519016 0.6534467
-:EIG00276: 0.6534467 0.6535657 0.6535657 0.6661719 0.6753533
-:EIG00281: 0.6753533 0.6765883 0.6767849 0.6767849 0.6776703
-:EIG00286: 0.6809750 0.6865000 0.6865000 0.6876936 0.6876936
-:EIG00291: 0.6883612 0.6885919 0.6885919 0.6911760 0.6922688
-:EIG00296: 0.6922688 0.6953307 0.6988772 0.6995166 0.7001854
-
-:EIG00301: 0.7005734 0.7005734 0.7017515 0.7017515 0.7062118
-:EIG00306: 0.7143954 0.7143954 0.7148965 0.7156272 0.7165204
-:EIG00311: 0.7165204 0.7186752 0.7186752 0.7188814 0.7188814
-:EIG00316: 0.7189662 0.7201350 0.7201350 0.7260187 0.7674882
-:EIG00321: 0.7681906 0.7681906 0.7690988 0.7710157 0.7710157
-:EIG00326: 0.7751736 0.7760748 0.7771278 0.7771278 0.7781926
-:EIG00331: 0.7781926 0.7791952 0.7885380 0.7891498 0.7900094
-:EIG00336: 0.7900094 0.7916514 0.7916514 0.7921682 0.7922450
-:EIG00341: 0.7922450 0.7939189 0.7939189 0.7949738 0.8013079
-:EIG00346: 0.8080981 0.8080981 0.8091776 0.8100759 0.8100759
-
-:EIG00351: 0.8109269 0.8109269 0.8112069 0.8112069 0.8112714
-:EIG00356: 0.8117703 0.8165708 0.8165708 0.8371032 0.8570645
-:EIG00361: 0.8577982 0.8577982 0.8618538 0.8641412 0.8641412
-:EIG00366: 0.8656660 0.8656660 0.8661036 0.8661036 0.8671457
-:EIG00371: 0.8686474 0.8686474 0.8689523 0.8716520 0.8763916
-:EIG00376: 0.8763916 0.8787923 0.8787923 0.8792379 0.8799585
-:EIG00381: 0.8800355 0.8812995 0.8812995 0.8816901 0.8826231
-:EIG00386: 0.8840990 0.8840990 0.9036453 0.9036453 0.9038600
-:EIG00391: 0.9038600 0.9046442 0.9048809 0.9048809 0.9057196
-:EIG00396: 0.9065790 0.9065790 0.9069049 0.9084883 0.9095077
-
-:EIG00401: 0.9095077 0.9095748 0.9125237 0.9125237 0.9135841
-:EIG00406: 0.9212644 0.9212644 0.9226332 0.9281132 0.9282479
-:EIG00411: 0.9282479 0.9297820 0.9297820 0.9514833 0.9577599
-:EIG00416: 0.9577599 0.9585984 0.9590551 0.9592781 0.9592781
-:EIG00421: 0.9606704 0.9606704 0.9631640 0.9700132 0.9700132
-:EIG00426: 0.9831488 0.9834851 0.9834851 0.9845627 0.9870013
-:EIG00431: 0.9870013 0.9952838 0.9971891 0.9976696 0.9980896
-:EIG00436: 0.9980896 0.9993298 0.9993298 1.0000015 1.0014908
-:EIG00441: 1.0014908 1.0042943 1.0042943 1.0059476 1.0139210
-:EIG00446: 1.0139210 1.0148240 1.0150972 1.0150972 1.0182292
-
-:EIG00451: 1.0235237 1.0235237 1.0262808 1.0285768 1.0338525
-:EIG00456: 1.0338525 1.0354787 1.0354787 1.0368254 1.0368254
-:EIG00461: 1.0382735 1.0389733 1.0398514 1.0430455 1.0430455
-:EIG00466: 1.0472013 1.0472013 1.0503587 1.0590783 1.0614892
-:EIG00471: 1.0616527 1.0616527 1.0636226 1.0636226 1.0652267
-:EIG00476: 1.0652267 1.0655567 1.0728840 1.0728840 1.0820258
-:EIG00481: 1.0989115 1.1302108 1.1304431 1.1304431 1.1341315
-:EIG00486: 1.1341315 1.1499704 1.1523028 1.1523028 1.1560849
-:EIG00491: 1.1567778 1.1567778 1.1580375 1.1588279 1.1588279
-:EIG00496: 1.1590367 1.1590367 1.1674020 1.1753974 1.1840032
-
-:EIG00501: 1.1861133 1.1861133 1.1868207 1.1868207 1.1876638
-:EIG00506: 1.1904433 1.1927406 1.2010169 1.2010169 1.2028470
-:EIG00511: 1.2045773 1.2045773 1.2068813 1.2068813 1.2083584
-:EIG00516: 1.2083584 1.2099365 1.2107279 1.2139486 1.2140215
-:EIG00521: 1.2140215 1.2143298 1.2147417 1.2147417 1.2154154
-:EIG00526: 1.2154154 1.2162830 1.2162830 1.2199703 1.2229176
-:EIG00531: 1.2229176 1.2235920 1.2236393 1.2302806 1.2302806
-:EIG00536: 1.2305808 1.2308967 1.2308967 1.2331446 1.2401569
-:EIG00541: 1.2401569 1.2407532 1.2412093 1.2412093 1.2412139
-:EIG00546: 1.2416266 1.2420693 1.2420693 1.2423811 1.2425757
-
-:EIG00551: 1.2425757 1.2431044 1.2445988 1.2445988 1.2516814
-:EIG00556: 1.2516814 1.2556757 1.2605994 1.2731036 1.2731036
-:EIG00561: 1.2743636 1.2766136 1.2766136 1.2801838 1.2816128
-:EIG00566: 1.2816128 1.2841441 1.2841976 1.2847992 1.2847992
-:EIG00571: 1.2971266 1.2978556 1.2978556 1.2978663 1.3009824
-:EIG00576: 1.3009824 1.3023258 1.3023258 1.3052965 1.3150848
-:EIG00581: 1.3158387 1.3158387 1.3167454 1.3201543 1.3201543
-:EIG00586: 1.3251178 1.3251178 1.3261357 1.3261357 1.3268115
-:EIG00591: 1.3292201 1.3292201 1.3298578 1.3329327 1.3353137
-:EIG00596: 1.3360885 1.3360885 1.3479817 1.3480977 1.3480977
-
-:EIG00601: 1.3488574 1.3488574 1.3489687 1.3502221 1.3502221
-:EIG00606: 1.3508277 1.3508277 1.3515869 1.3527590 1.3527590
-:EIG00611: 1.3597844 1.3597844 1.3606937 1.3622750 1.3642597
-:EIG00616: 1.3642597 1.3650472 1.3653354 1.3722119 1.3722119
-:EIG00621: 1.3723204 1.3730224 1.3730224 1.3762244 1.3762244
-:EIG00626: 1.3766733 1.3780868 1.3788724 1.3788724 1.3791638
-:EIG00631: 1.3792864 1.3792864 1.3806114 1.3832130 1.3832362
-:EIG00636: 1.3832362 1.3837780 1.3837780 1.3845065 1.3854394
-:EIG00641: 1.3854394 1.3869574 1.3874129 1.3874129 1.3917022
-:EIG00646: 1.3982712 1.3982712 1.4003985 1.4160811 1.4164636
-
-:EIG00651: 1.4164636 1.4190981 1.4198319 1.4264415 1.4264415
-:EIG00656: 1.4292301 1.4292301 1.4321257 1.4321257 1.4336674
-:EIG00661: 1.4371627 1.4373740 1.4373740 1.4382674 1.4382674
-:EIG00666: 1.4383021 1.4406004 1.4428862 1.4464730 1.4464730
-:EIG00671: 1.4491230 1.4512926 1.4512926 1.4538827 1.4538827
-:EIG00676: 1.4558329 1.4558329 1.4558591 1.4623772 1.4623772
-:EIG00681: 1.4651472 1.4659621 1.4708257 1.4708257 1.4734842
-:EIG00686: 1.4746703 1.4751712 1.4751712 1.4756982 1.4756982
-:EIG00691: 1.4770808 1.4806048 1.4806048 1.4821603 1.4912565
-:EIG00696: 1.4913885 1.4913885 1.4944703 1.4944703 1.4986561
-
-:EIG00701: 1.4986561 1.4990606 1.4997774 1.5035607 1.5035607
-:EIG00706: 1.5050305 1.5050305 1.5053979 1.5062723 1.5072052
-:EIG00711: 1.5072052 1.5075463 1.5075463 1.5083832 1.5084189
-:EIG00716: 1.5084189 1.5095935 1.5260135 1.5260135 1.5274601
-:EIG00721: 1.5275251 1.5277612 1.5277612 1.5292108 1.5292108
-:EIG00726: 1.5310220 1.5428064 1.5428064 1.5432778 1.5485786
-:EIG00731: 1.5561097 1.5561097 1.5571112 1.5580199 1.5580199
-:EIG00736: 1.5593901 1.5609967 1.5688798 1.5688798 1.5727697
-:EIG00741: 1.5727697 1.5763713 1.5767275 1.5767275 1.5784110
-:EIG00746: 1.5784110 1.5785934 1.5785934 1.5796383 1.5803012
-
-:EIG00751: 1.5830737 1.5842613 1.5858518 1.5858518 1.5860978
-:EIG00756: 1.5876643 1.5876643 1.5889900 1.5982286 1.6019531
-:EIG00761: 1.6019531 1.6046863 1.6049700 1.6049700 1.6051365
-:EIG00766: 1.6060782 1.6062596 1.6062596 1.6095162 1.6095162
-:EIG00771: 1.6096669 1.6096669 1.6117164 1.6180622 1.6198759
-:EIG00776: 1.6198759 1.6301894 1.6348793 1.6348793 1.6406994
-:EIG00781: 1.6415421 1.6415421 1.6422263 1.6424921 1.6424921
-:EIG00786: 1.6488811 1.6492866 1.6492866 1.6503129 1.6508196
-:EIG00791: 1.6508196 1.6513167 1.6522069 1.6522069 1.6526280
-:EIG00796: 1.6540847 1.6540847 1.6546658 1.6546658 1.6560368
-
-:EIG00801: 1.6608486 1.6612712 1.6612712 1.6639574 1.6639574
-:EIG00806: 1.6646600 1.6649295 1.6649295 1.6654253 1.6654253
-:EIG00811: 1.6656743 1.6660249 1.6663932 1.6663932 1.6685509
-:EIG00816: 1.6714714 1.6757986 1.6757986 1.6801635 1.6928053
-:EIG00821: 1.6980457 1.6985786 1.6985786 1.7003728 1.7003728
-:EIG00826: 1.7015898 1.7015898 1.7024496 1.7024496 1.7036376
-:EIG00831: 1.7069823 1.7260709 1.7266873 1.7266873 1.7275886
-:EIG00836: 1.7275886 1.7306619 1.7405581 1.7563964 1.7563964
-:EIG00841: 1.7565393 1.7573814 1.7573814 1.7592199 1.7593496
-:EIG00846: 1.7593496 1.7609029 1.7609029 1.7615711 1.7615711
-
-:EIG00851: 1.7621671 1.7646374 1.7708608 1.7708608 1.7745009
-:EIG00856: 1.7745009 1.7746871 1.7755295 1.7773205 1.7773205
-:EIG00861: 1.7832853 1.7874532 1.7880501 1.7881179 1.7881179
-:EIG00866: 1.7886918 1.7886918 1.7904341 1.7907123 1.7907123
-:EIG00871: 1.7908789 1.7908789 1.7911359 1.7924246 1.7924246
-:EIG00876: 1.7953247 1.7953247 1.7965956 1.7965956 1.7973246
-:EIG00881: 1.7990874 1.8012461 1.8024533 1.8024533 1.8081833
-:EIG00886: 1.8139973 1.8302010 1.8302010 1.8303697 1.8306667
-:EIG00891: 1.8306667 1.8341370 1.8400799 1.8400799 1.8408988
-:EIG00896: 1.8410652 1.8410652 1.8443342 1.8443342 1.8449616
-
-:EIG00901: 1.8488527 1.8526952 1.8526952 1.8599256 1.8627099
-:EIG00906: 1.8627099 1.8685671 1.8685671 1.8715298 1.8715638
-:EIG00911: 1.8726183 1.8726183 1.8726927 1.8726927 1.8826256
-:EIG00916: 1.8890375 1.8890375 1.8918180 1.8919877 1.8919877
-:EIG00921: 1.8937892 1.8961965 1.8961965 1.9031795 1.9031795
-:EIG00926: 1.9031990 1.9031990 1.9052756 1.9055296 1.9057175
-:EIG00931: 1.9057175 1.9059448 1.9087525 1.9113568 1.9123899
-:EIG00936: 1.9123899 1.9223690 1.9223690 1.9248619 1.9259071
-:EIG00941: 1.9268121 1.9268121 1.9274168 1.9274168 1.9289888
-:EIG00946: 1.9289888 1.9294340 1.9329902 1.9388977 1.9388977
-
-:EIG00951: 1.9391237 1.9407224 1.9407224 1.9467220 1.9467220
-:EIG00956: 1.9472324 1.9487319 1.9487319 1.9499251 1.9505166
-:EIG00961: 1.9542902 1.9542902 1.9551196 1.9551196 1.9551447
-:EIG00966: 1.9587217 1.9588136 1.9588136 1.9590505 1.9597246
-:EIG00971: 1.9600858 1.9600858 1.9622952 1.9653347 1.9688116
-:EIG00976: 1.9688142 1.9688142 1.9691316 1.9691316 1.9693513
-:EIG00981: 1.9693513 1.9694104 1.9710331 1.9711417 1.9711417
-:EIG00986: 1.9713531 1.9724490 1.9724490 1.9756093 1.9756093
-:EIG00991: 1.9757062 1.9757062 1.9772359 1.9781777 1.9781777
-:EIG00996: 1.9822227 1.9837332 1.9886077 1.9886077 1.9928549
-
-:EIG01001: 1.9965362 1.9965362 1.9990097 1.9990097 2.0103069
-:EIG01006: 2.0105039 2.0105039 2.0111065 2.0191825 2.0225401
-:EIG01011: 2.0235914 2.0242039 2.0242039 2.0249452 2.0249452
-:EIG01016: 2.0269776 2.0269776 2.0274373 2.0277344 2.0277344
-:EIG01021: 2.0368235 2.0459558 2.0459558 2.0469125 2.0476013
-:EIG01026: 2.0482974 2.0482985 2.0482985 2.0484924 2.0484924
-:EIG01031: 2.0487174 2.0518008 2.0518008 2.0525277 2.0530989
-:EIG01036: 2.0530989 2.0560049 2.0560049 2.0602361 2.0602361
-:EIG01041: 2.0608540 2.0630436 2.0630436 2.0634368 2.0649560
-:EIG01046: 2.0649560 2.0657285 2.0667603 2.0667603 2.0673912
-
-:EIG01051: 2.0745790 2.0745790 2.0750482 2.0759781 2.0759825
-:EIG01056: 2.0759825 2.0934330 2.0948883 2.0948883 2.0980185
-:EIG01061: 2.1010855 2.1010855 2.1080259 2.1092317 2.1092317
-:EIG01066: 2.1113386 2.1113386 2.1114105 2.1116856 2.1118528
-:EIG01071: 2.1133002 2.1133002 2.1161168 2.1161168 2.1169947
-:EIG01076: 2.1169947 2.1173177 2.1186095 2.1186095 2.1186761
-:EIG01081: 2.1222534 2.1231415 2.1231415 2.1245955 2.1246931
-:EIG01086: 2.1246931 2.1287358 2.1398419 2.1398419 2.1526152
-:EIG01091: 2.1526152 2.1540637 2.1543283 2.1543283 2.1549094
-:EIG01096: 2.1574336 2.1579233 2.1611158 2.1611158 2.1626075
-
-:EIG01101: 2.1631069 2.1631069 2.1635308 2.1635791 2.1635791
-:EIG01106: 2.1639981 2.1639981 2.1644315 2.1644315 2.1646408
-:EIG01111: 2.1653634 2.1670769 2.1670769 2.1678319 2.1678319
-:EIG01116: 2.1716229 2.1721426 2.1721426 2.1723834 2.1724858
-:EIG01121: 2.1738314 2.1738314 2.1768050 2.1777101 2.1777101
-:EIG01126: 2.1831440 2.1838623 2.1854264 2.1854264 2.1866030
-:EIG01131: 2.1872478 2.1872564 2.1872564 2.1883251 2.1883251
-:EIG01136: 2.1892714 2.1892714 2.1894499 2.1894499 2.1923084
-:EIG01141: 2.1924364 2.1951444 2.1951444 2.2004520 2.2009713
-:EIG01146: 2.2023470 2.2023470 2.2035287 2.2035287 2.2038718
-
-:EIG01151: 2.2083999 2.2090947 2.2090947 2.2096393 2.2096393
-:EIG01156: 2.2102059 2.2108430 2.2108430 2.2109990 2.2109990
-:EIG01161: 2.2111509 2.2127823 2.2130831 2.2130831 2.2134634
-:EIG01166: 2.2137744 2.2145464 2.2145464 2.2155372 2.2173810
-:EIG01171: 2.2174367 2.2174367 2.2190902 2.2190902 2.2203150
-:EIG01176: 2.2211884 2.2211884 2.2224702 2.2224702 2.2230952
-:EIG01181: 2.2230952 2.2231838 2.2237114 2.2237114 2.2239282
-:EIG01186: 2.2257005 2.2257005 2.2259732 2.2293259 2.2316522
-:EIG01191: 2.2438917 2.2438917 2.2443173 2.2450404 2.2450404
-:EIG01196: 2.2455768 2.2455768 2.2457852 2.2497380 2.2497380
-
-:EIG01201: 2.2506727 2.2530453 2.2530453 2.2562034 2.2573725
-:EIG01206: 2.2573725 2.2590221 2.2603253 2.2620171 2.2620171
-:EIG01211: 2.2745891 2.2745891 2.2753791 2.2762914 2.2778357
-:EIG01216: 2.2778357 2.2950340 2.3067906 2.3067906 2.3083784
-:EIG01221: 2.3125401 2.3125401 2.3379403 2.3430398 2.3430398
-:EIG01226: 2.3450919 2.3450919 2.3474340 2.3475546 2.3496303
-:EIG01231: 2.3496303 2.3501573 2.3521213 2.3524900 2.3524900
-:EIG01236: 2.3551002 2.3564853 2.3564853 2.3578337 2.3578337
-:EIG01241: 2.3620131 2.3820677 2.3820677 2.3825972 2.3835134
-:EIG01246: 2.3835134 2.3883287 2.3960958 2.3960958 2.3961138
-
-:EIG01251: 2.3965207 2.3965207 2.3981465 2.3981465 2.3985705
-:EIG01256: 2.3996320 2.4002183 2.4002772 2.4002772 2.4009786
-:EIG01261: 2.4009786 2.4014209 2.4037766 2.4037766 2.4059379
-:EIG01266: 2.4059379 2.4110025 2.4110025 2.4122086 2.4137615
-:EIG01271: 2.4137615 2.4143171 2.4143171 2.4143620 2.4150629
-:EIG01276: 2.4155183 2.4163288 2.4163288 2.4175463 2.4189390
-:EIG01281: 2.4189390 2.4193950 2.4198832 2.4198832 2.4216732
-:EIG01286: 2.4216732 2.4220978 2.4221440 2.4221440 2.4230508
-:EIG01291: 2.4230508 2.4243585 2.4256365 2.4293423 2.4293423
-:EIG01296: 2.4329308 2.4371189 2.4416925 2.4423010 2.4429513
-
-:EIG01301: 2.4429513 2.4437664 2.4437664 2.4443408 2.4443408
-:EIG01306: 2.4443824 2.4443824 2.4452926 2.4509336 2.4509336
-:EIG01311: 2.4527293 2.4532662 2.4532662 2.4550022 2.4565266
-:EIG01316: 2.4565266 2.4613876 2.4628519 2.4630759 2.4630759
-:EIG01321: 2.4682746 2.4696759 2.4696759 2.4705060 2.4705060
-:EIG01326: 2.4707937 2.4720741 2.4720741 2.4753686 2.4756514
-:EIG01331: 2.4756514 2.4782597 2.4782597 2.4803639 2.4826407
-:EIG01336: 2.4844938 2.4844938 2.4859685 2.4892689 2.4919090
-:EIG01341: 2.4919090 2.4924364 2.4924364 2.4979466
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.455659 -0.399845 2.00000000
-:BAN00090: 90 -0.438662 -0.397747 2.00000000
-:BAN00091: 91 -0.434633 -0.391781 2.00000000
-:BAN00092: 92 -0.396425 -0.370594 2.00000000
-:BAN00093: 93 -0.384147 -0.308560 2.00000000
-:BAN00094: 94 -0.383371 -0.308560 2.00000000
-:BAN00095: 95 -0.376876 -0.308013 2.00000000
-:BAN00096: 96 -0.341098 -0.300739 2.00000000
-:BAN00097: 97 -0.306581 -0.268875 2.00000000
-:BAN00098: 98 -0.222350 -0.203696 1.96654722
-:BAN00099: 99 -0.203735 -0.192043 0.03345260
-:BAN00100: 100 -0.196189 -0.192043 0.00000000
-:BAN00101: 101 -0.157168 -0.100889 0.00000000
-:BAN00102: 102 -0.100382 -0.072516 0.00000000
-:BAN00103: 103 -0.099625 -0.059495 0.00000000
-:BAN00104: 104 -0.091515 -0.044067 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2037153764
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.808583
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6531 1.1314 0.0206 0.0029 0.3772 0.4866 0.2673 0.0023 0.0045 0.0029 0.0011 0.0098
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6531 -1.1798 1.1314 -0.6476 0.0206 -0.8181 0.0029 -0.8295
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.09362 -5.33078 5.23717 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.968373
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6456 1.2883 0.0301 0.0043 0.4593 0.4796 0.3491 0.0031 0.0095 0.0111 0.0023 0.0035
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6456 -1.2806 1.2883 -0.7366 0.0301 -0.7479 0.0043 -0.8350
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52671 -0.52545 -2.52948 4.05618 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.971452
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2913 0.0299 0.0041 0.4586 0.4826 0.3499 0.0031 0.0107 0.0107 0.0023 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2766 1.2913 -0.7290 0.0299 -0.7647 0.0041 -0.8575
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.42848 -0.11913 -2.62985 4.05831 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981519
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6459 1.3005 0.0306 0.0043 0.4773 0.4791 0.3441 0.0031 0.0107 0.0109 0.0028 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6459 -1.2732 1.3005 -0.7248 0.0306 -0.7566 0.0043 -0.8509
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20615 -0.19065 -2.29230 4.49845 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.983408
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3027 0.0307 0.0042 0.3470 0.4757 0.4797 0.0092 0.0051 0.0023 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2723 1.3027 -0.7226 0.0307 -0.7581 0.0042 -0.8530
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.39300 -2.10165 -2.29135 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.996024
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6464 1.3141 0.0309 0.0043 0.3640 0.4669 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6464 -1.2675 1.3141 -0.7132 0.0309 -0.7656 0.0043 -0.8547
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.71586 -1.45084 -2.26504 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.988246
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6466 1.3062 0.0309 0.0043 0.3440 0.4811 0.4810 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6466 -1.2772 1.3062 -0.7285 0.0309 -0.7627 0.0043 -0.8518
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.59800 -2.30939 -2.28864 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.983326
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6465 1.3014 0.0309 0.0043 0.3402 0.4790 0.4820 0.0093 0.0051 0.0024 0.0031 0.0107
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6465 -1.2673 1.3014 -0.7197 0.0309 -0.7439 0.0043 -0.8417
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.70710 -2.28120 -2.42588 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.985813
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6458 1.3050 0.0307 0.0042 0.3471 0.4800 0.4779 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6458 -1.2724 1.3050 -0.7220 0.0307 -0.7581 0.0042 -0.8537
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.42475 -2.27721 -2.14752 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.984470
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6462 1.3030 0.0308 0.0043 0.3429 0.4800 0.4801 0.0093 0.0051 0.0028 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6462 -1.2719 1.3030 -0.7233 0.0308 -0.7549 0.0043 -0.8498
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.61013 -2.30027 -2.30987 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.983378
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6465 1.3014 0.0308 0.0043 0.3405 0.4800 0.4810 0.0087 0.0051 0.0027 0.0029 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6465 -1.2647 1.3014 -0.7168 0.0308 -0.7426 0.0043 -0.8406
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.69431 -2.31493 -2.37938 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.987872
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6456 1.3071 0.0307 0.0042 0.4789 0.4795 0.3487 0.0031 0.0113 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6456 -1.2672 1.3071 -0.7157 0.0307 -0.7537 0.0042 -0.8490
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.17548 -0.05266 -2.19739 4.37289 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.990435
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6444 1.3109 0.0307 0.0042 0.3549 0.9561 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6444 -1.2609 1.3109 -0.7066 0.0307 -0.7492 0.0042 -0.8454
-:VZZ013: EFG INSIDE SPHERE 13 = 4.132499 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -173.057418933
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 155.995540754 0.000000000 0.000000000 155.995540754
-
-:1S 001: 1S -19.801744142 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 19.650021136 2.856784321 19.441247747 0.000000000
-
-:1S 002: 1S -19.741640763 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 34.426300226 -34.127214301 -4.528067064 0.000000000
-
-:1S 003: 1S -19.737967758 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.413409148 -0.820623780 13.388282996 0.000000000
-
-:1S 004: 1S -19.725023062 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.083095370 0.000000000 0.000000000 -5.083095370
-
-:1S 005: 1S -19.723726661 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.158498156 0.000000000 0.000000000 -13.158498156
-
-:1S 006: 1S -19.709574780 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 2.017206351 0.000000000 0.000000000 2.017206351
-
-:1S 007: 1S -19.724002527 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.652099793 0.000000000 0.000000000 6.652099793
-
-:1S 008: 1S -19.718834200 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.644108041 0.000000000 0.000000000 -6.644108041
-
-:1S 009: 1S -19.722064856 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.414320884 0.000000000 0.000000000 -0.414320884
-
-:1S 010: 1S -19.721609581 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 3.990109498 0.000000000 0.000000000 -3.990109498
-
-:1S 011: 1S -19.715518381 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.167886584 -2.946952545 -4.245294152 0.000000000
-
-:1S 012: 1S -19.714748533 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.705288765 Ry
-:CINT Core integral, Spin Up atom 1 1.99975941
-:CINT Core integral, Spin Up atom 2 1.99975464
-:CINT Core integral, Spin Up atom 3 1.99975459
-:CINT Core integral, Spin Up atom 4 1.99975421
-:CINT Core integral, Spin Up atom 5 1.99975420
-:CINT Core integral, Spin Up atom 6 1.99975374
-:CINT Core integral, Spin Up atom 7 1.99975398
-:CINT Core integral, Spin Up atom 8 1.99975418
-:CINT Core integral, Spin Up atom 9 1.99975412
-:CINT Core integral, Spin Up atom 10 1.99975411
-:CINT Core integral, Spin Up atom 11 1.99975414
-:CINT Core integral, Spin Up atom 12 1.99975404
-:CINT Core integral, Spin Up atom 13 1.99975396
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.741829 0.000000 122.815766 127.557595
-:RTO002: 2 4.607473 0.000000 122.770690 127.378163
-:RTO003: 3 4.608284 0.000000 122.769988 127.378271
-:RTO004: 4 4.607141 0.000000 122.765074 127.372215
-:RTO005: 5 4.605804 0.000000 122.765085 127.370889
-:RTO006: 6 4.608300 0.000000 122.758890 127.367191
-:RTO007: 7 4.610922 0.000000 122.761799 127.372721
-:RTO008: 8 4.611917 0.000000 122.764766 127.376683
-:RTO009: 9 4.605522 0.000000 122.764234 127.369755
-:RTO010: 10 4.608503 0.000000 122.763680 127.372183
-:RTO011: 11 4.610498 0.000000 122.764201 127.374700
-:RTO012: 12 4.603119 0.000000 122.763335 127.366454
-:RTO013: 13 4.592352 0.000000 122.762931 127.355284
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4145343
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8083429
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9681276
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9712071
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9812729
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9831615
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9957775
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9879998
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9830798
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9855666
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9842251
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9831325
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9876245
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9901890
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4181733
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8220320
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9700592
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9706464
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9812059
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9815326
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9926351
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9876114
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9822037
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9835596
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9840005
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9830376
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9855428
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9872634
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0160075
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0052074
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0054592
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0052290
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0060132
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0071927
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0053597
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0055607
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0062998
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0052697
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0052416
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0063504
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0068845
-
-:DIS : CHARGE DISTANCE ( 0.0160075 for atom 1 spin 1) 0.0063509
-:BIG check (qbig,qrms,qtot) 0.534D-02 0.484D-02 0.635D-02
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 9 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70045 DISTAN 2.701E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33856 DISTAN 1.068E-01 %
- Step History
- 1 8.7500E-02 8.9381E-01 1.0000E+00 1.0000E+00
- 2 9.4503E-02 3.9153E-01 5.8294E-01 1.0000E+00
- 3 1.2387E-01 5.0219E-01 7.5121E-01 1.0000E+00
- 4 1.7255E-01 6.9242E-01 8.6930E-01 1.0000E+00
- 5 1.9692E-01 3.8150E-01 7.6174E-01 1.0000E+00
- 6 2.0000E-01 4.8849E-01 3.7869E-01 1.0000E+00
- 7 2.0000E-01 4.8080E-01 3.4223E-01 1.0000E+00
- 8 2.0000E-01 4.8080E-01 4.3877E-01 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 1
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 3.742720E+00 0.000000E+00 9.709462E-01 3.819764E+00 7.558248E+00 0.000000E+00
- 2 9.665011E-01 0.000000E+00 9.797795E-01 2.070518E+00 2.402258E+00 0.000000E+00
- 3 3.383998E-01 0.000000E+00 6.949060E-01 1.329227E+00 2.211285E+00 0.000000E+00
- 4 2.082897E-01 0.000000E+00 7.424753E-01 6.738511E-01 9.796659E-01 0.000000E+00
- 5 1.565527E-02 0.000000E+00 7.678958E-01 9.942057E-02 1.128914E-01 0.000000E+00
- 6 1.147268E-03 0.000000E+00 5.137246E-01 6.537805E-03 7.743069E-03 0.000000E+00
- 7 1.912546E-06 0.000000E+00 5.292037E-01 1.672991E-05 1.913889E-05 0.000000E+00
- 8 4.980801E-04 0.000000E+00 7.428220E-02 6.653749E-04 1.102897E-03 0.000000E+00
-
-:INFO : <Y>/<S> 0.130D+01 0.102D+01
-:INFO : Ratio Explained 5.219E-04
-Expected diagonalization 2.6042E+00 2.5000E-04
-:INFO : Singular value 7.564E+00 Weight 1.000E+00 Projections 6.585E-02 4.961E-03
-:INFO : Singular value 2.419E+00 Weight 1.000E+00 Projections -3.036E-01 -8.377E-02
-:INFO : Singular value 2.201E+00 Weight 1.000E+00 Projections 4.892E-03 -5.574E-02
-:INFO : Singular value 9.777E-01 Weight 1.000E+00 Projections 1.244E+00 -1.804E-02
-:INFO : Singular value 1.129E-01 Weight 1.000E+00 Projections -1.930E+00 8.517E-02
-:INFO : Singular value 7.741E-03 Weight 9.990E-01 Projections 1.253E+00 -5.705E-02
-:INFO : Singular value 1.103E-03 Weight 9.511E-01 Projections -1.674E-01 2.702E+00
-:INFO : Singular value 1.914E-05 Weight 5.825E-03 Projections -5.997E-01 5.396E-02
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 30.72 1.837E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 31.37 1.798E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.200D+00 0.200D+00 0.455D+00 0.200D+00
-:DIRM : MEMORY 8/8 RESCALE 6.83 RED 1.443 PRED 0.439 NEXT 0.329 COND 9.43E-01
-:INFOA : Angle MSEC to MSR1 Full 1.93
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 2.747E-02 |PRATT|= 8.674E-02 ANGLE= 36.2 DEGREES
-:DIRQ : |MSR1|= 7.004E-02 |PRATT|= 1.435E-01 ANGLE= 35.7 DEGREES
-:DIR : |MSR1|= 7.524E-02 |PRATT|= 1.677E-01 ANGLE= 37.0 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4303139
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8214774
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693418
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703415
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807858
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9814038
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9933890
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871985
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820439
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9836629
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834791
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825325
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9857109
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870445
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22709300
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 30.468 0.000 0.000 -30.468 partial forces
-:FOR002: 2.ATOM 50.381 -50.046 5.802 0.000 partial forces
-:FOR003: 3.ATOM 10.915 -0.064 10.915 0.000 partial forces
-:FOR004: 4.ATOM 6.601 -5.278 -3.964 0.000 partial forces
-:FOR005: 5.ATOM 3.541 0.000 0.000 3.541 partial forces
-:FOR006: 6.ATOM 34.432 0.000 0.000 34.432 partial forces
-:FOR007: 7.ATOM 4.106 0.000 0.000 -4.106 partial forces
-:FOR008: 8.ATOM 10.269 0.000 0.000 -10.269 partial forces
-:FOR009: 9.ATOM 5.363 0.000 0.000 5.363 partial forces
-:FOR010: 10.ATOM 0.810 0.000 0.000 0.810 partial forces
-:FOR011: 11.ATOM 1.893 0.000 0.000 1.893 partial forces
-:FOR012: 12.ATOM 3.749 1.650 3.366 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -15.234 26.386 0.000 partial forces
-:FCA002: 2.ATOM -50.046 5.802 0.000 partial forces
-:FCA003: 3.ATOM -0.064 10.915 0.000 partial forces
-:FCA004: 4.ATOM -5.278 -3.964 0.000 partial forces
-:FCA005: 5.ATOM 1.770 3.067 0.000 partial forces
-:FCA006: 6.ATOM 17.216 29.819 0.000 partial forces
-:FCA007: 7.ATOM -4.106 0.000 0.000 partial forces
-:FCA008: 8.ATOM -5.135 -8.893 0.000 partial forces
-:FCA009: 9.ATOM 5.363 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.405 0.701 0.000 partial forces
-:FCA011: 11.ATOM 1.893 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.650 3.366 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -17.590502918 17.590502918 0.000000000 partial forces
-:FGL002: 2.ATOM -57.787691409 -23.092114216 0.000000000 partial forces
-:FGL003: 3.ATOM -0.074008921 10.878217515 0.000000000 partial forces
-:FGL004: 4.ATOM -6.094544864 -7.010833673 0.000000000 partial forces
-:FGL005: 5.ATOM 2.044335922 4.088671844 0.000000000 partial forces
-:FGL006: 6.ATOM 19.879063867 39.758127733 0.000000000 partial forces
-:FGL007: 7.ATOM -4.741138453 -2.370569226 0.000000000 partial forces
-:FGL008: 8.ATOM -5.928925108 -11.857850216 0.000000000 partial forces
-:FGL009: 9.ATOM 6.192528331 3.096264165 0.000000000 partial forces
-:FGL010: 10.ATOM 0.467453685 0.934907370 0.000000000 partial forces
-:FGL011: 11.ATOM 2.185586407 1.092793204 0.000000000 partial forces
-:FGL012: 12.ATOM 1.905711552 4.319184066 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE011: 11. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11527E+01
-:EFG001: EFG = 4.82205 *10**21 V / m**2
- V20 TOT/SRF= 4.17602 0.19898
- V22 TOT/SRF= 1.22836 -1.00527
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.18267 0.00000 0.00000 -1.18267 0.00000 0.00000
- 0.00000 -3.63938 0.00000 0.00000 -3.63938 0.00000
- 0.00000 0.00000 4.82205 0.00000 0.00000 4.82205
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.50947
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11761E+01
-:EFG002: EFG = 2.19873 *10**21 V / m**2
- V20 TOT/SRF= 1.90416 -1.05439
- V22 TOT/SRF= 0.36942 -0.09633
- V22M TOT/SRF= -0.55122 -0.04637
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.72995 -0.55122 0.00000 -0.43581 0.00000 0.00000
- -0.55122 -1.46878 0.00000 0.00000 -1.76292 0.00000
- 0.00000 0.00000 2.19873 0.00000 0.00000 2.19873
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5336 0.0000
- -0.5336 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 28.1
-
-:ETA002: ASYMM. ETA = 0.60358
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11719E+01
-:EFG003: EFG = 2.28304 *10**21 V / m**2
- V20 TOT/SRF= 1.97717 -1.00757
- V22 TOT/SRF= 0.54913 -0.00400
- V22M TOT/SRF= -0.09106 0.02169
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.59239 -0.09106 0.00000 -0.58489 0.00000 0.00000
- -0.09106 -1.69065 0.00000 0.00000 -1.69815 0.00000
- 0.00000 0.00000 2.28304 0.00000 0.00000 2.28304
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0824 0.0000
- -0.0824 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.7
-
-:ETA003: ASYMM. ETA = 0.48762
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11650E+01
-:EFG004: EFG = 2.68106 *10**21 V / m**2
- V20 TOT/SRF= 2.32186 -0.99814
- V22 TOT/SRF= 0.03085 -0.01037
- V22M TOT/SRF= -0.18195 -0.00069
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.30968 -0.18195 0.00000 -1.15598 0.00000 0.00000
- -0.18195 -1.37138 0.00000 0.00000 -1.52507 0.00000
- 0.00000 0.00000 2.68106 0.00000 0.00000 2.68106
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8447 0.0000
- -0.8447 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13767
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11637E+01
-:EFG005: EFG = 2.60970 *10**21 V / m**2
- V20 TOT/SRF= -1.20714 0.50258
- V22 TOT/SRF= 1.91275 -0.86364
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.60970 0.00000 0.00000 2.60970 0.00000 0.00000
- 0.00000 -1.21581 0.00000 0.00000 -1.21581 0.00000
- 0.00000 0.00000 -1.39389 0.00000 0.00000 -1.39389
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06824
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.86993 *10**21 V / m**2
- V20 TOT/SRF= -1.14872 0.54110
- V22 TOT/SRF= 1.20671 -0.95522
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.86993 0.00000 0.00000 1.86993 0.00000 0.00000
- 0.00000 -0.54350 0.00000 0.00000 -0.54350 0.00000
- 0.00000 0.00000 -1.32643 0.00000 0.00000 -1.32643
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.41870
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11689E+01
-:EFG007: EFG = 2.76131 *10**21 V / m**2
- V20 TOT/SRF= -1.21086 0.48707
- V22 TOT/SRF= 2.06221 -0.88697
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.76131 0.00000 0.00000 2.76131 0.00000 0.00000
- 0.00000 -1.36312 0.00000 0.00000 -1.36312 0.00000
- 0.00000 0.00000 -1.39819 0.00000 0.00000 -1.39819
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01270
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11583E+01
-:EFG008: EFG = 2.89558 *10**21 V / m**2
- V20 TOT/SRF= -1.29497 0.50477
- V22 TOT/SRF= 2.14793 -0.84787
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.89558 0.00000 0.00000 2.89558 0.00000 0.00000
- 0.00000 -1.40028 0.00000 0.00000 -1.40028 0.00000
- 0.00000 0.00000 -1.49530 0.00000 0.00000 -1.49530
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03282
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11632E+01
-:EFG009: EFG = 2.63598 *10**21 V / m**2
- V20 TOT/SRF= -1.08503 0.50247
- V22 TOT/SRF= 2.00954 -0.86526
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63598 0.00000 0.00000 2.63598 0.00000 0.00000
- 0.00000 -1.38310 0.00000 0.00000 -1.38310 0.00000
- 0.00000 0.00000 -1.25288 0.00000 0.00000 -1.25288
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04940
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11634E+01
-:EFG010: EFG = 2.79989 *10**21 V / m**2
- V20 TOT/SRF= -1.21574 0.49638
- V22 TOT/SRF= 2.09798 -0.85772
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.79989 0.00000 0.00000 2.79989 0.00000 0.00000
- 0.00000 -1.39608 0.00000 0.00000 -1.39608 0.00000
- 0.00000 0.00000 -1.40381 0.00000 0.00000 -1.40381
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00276
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11557E+01
-:EFG011: EFG = 2.88385 *10**21 V / m**2
- V20 TOT/SRF= -1.28349 0.48608
- V22 TOT/SRF= 2.14283 -0.85611
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.88385 0.00000 0.00000 2.88385 0.00000 0.00000
- 0.00000 -1.40180 0.00000 0.00000 -1.40180 0.00000
- 0.00000 0.00000 -1.48205 0.00000 0.00000 -1.48205
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02783
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11567E+01
-:EFG012: EFG = 2.58543 *10**21 V / m**2
- V20 TOT/SRF= 2.23905 -1.00818
- V22 TOT/SRF= 0.02272 0.01026
- V22M TOT/SRF= -0.04285 0.00531
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.26999 -0.04285 0.00000 -1.24421 0.00000 0.00000
- -0.04285 -1.31544 0.00000 0.00000 -1.34122 0.00000
- 0.00000 0.00000 2.58543 0.00000 0.00000 2.58543
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.6016 0.0000
- -0.6016 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 31.0
-
-:ETA012: ASYMM. ETA = 0.03752
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11481E+01
-:EFG013: EFG = 2.36174 *10**21 V / m**2
- V20 TOT/SRF= 2.04533 -1.02514
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.18087 0.00000 0.00000 -1.18087 0.00000 0.00000
- 0.00000 -1.18087 0.00000 0.00000 -1.18087 0.00000
- 0.00000 0.00000 2.36174 0.00000 0.00000 2.36174
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 200.992631761 0.000000000 0.000000000 -200.992631761
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 53.711145206 -50.270251184 -18.915310341 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 39.336539995 36.433036251 14.832304215 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 19.499223630 -3.700794370 -19.144812436 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 8.373832465 0.000000000 0.000000000 8.373832465
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 51.057387995 0.000000000 0.000000000 51.057387995
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 2.443223964 0.000000000 0.000000000 -2.443223964
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 13.295308074 0.000000000 0.000000000 -13.295308074
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.914671831 0.000000000 0.000000000 11.914671831
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.682950143 0.000000000 0.000000000 1.682950143
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 5.855274903 0.000000000 0.000000000 5.855274903
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 9.715983022 6.272237671 7.420199504 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8654863E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8654863E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7842963E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7842963E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7847264E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7847264E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7804747E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7804747E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7832795E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7832795E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8085967E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8085967E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7830008E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7830008E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7823826E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7823826E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7850863E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7850863E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7828056E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7828056E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7826823E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7826823E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7894095E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7894095E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7915875E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7915875E-03
-:DEN : DENSITY INTEGRAL = -1608.17927784 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69372 0.12967
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83300 -2.69372 -1.13928 v5,v5c,v5x -0.02589 0.12967 -0.15556
-:VZERY:v0,v0c,v0x -0.17508 0.00000 -0.17508 v5,v5c,v5x -0.17508 0.00000 -0.17508
-:VZERX:v0,v0c,v0x -0.27649 -0.08281 -0.19368 v5,v5c,v5x -0.11889 0.04128 -0.16017
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1800
- APW+lo
-:E1_0001: E( 1)= -0.6480
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2810
- APW+lo
-:E1_0002: E( 1)= -0.7370
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2770
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2730
- APW+lo
-:E1_0004: E( 1)= -0.7250
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2720
- APW+lo
-:E1_0005: E( 1)= -0.7230
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2680
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2770
- APW+lo
-:E1_0007: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2670
- APW+lo
-:E1_0008: E( 1)= -0.7200
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2720
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2720
- APW+lo
-:E1_0010: E( 1)= -0.7230
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2650
- APW+lo
-:E1_0011: E( 1)= -0.7170
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2670
- APW+lo
-:E1_0012: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4037
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2610
- APW+lo
-:E1_0013: E( 1)= -0.7070
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6641579 -1.6013453 -1.6013453 -1.5963527 -1.5963527
-:EIG00006: -1.5949418 -1.5636114 -1.4625478 -1.4616387 -1.4616387
-:EIG00011: -1.4551902 -1.4551902 -1.4311635 -1.3948911 -1.3948911
-:EIG00016: -1.3931363 -1.3868877 -1.3868877 -1.3288477 -1.2345517
-:EIG00021: -1.2326707 -1.2326707 -1.2294299 -1.2294299 -1.1864951
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-:EIG01176: 2.2204293 2.2205881 2.2212721 2.2212721 2.2216548
-:EIG01181: 2.2223596 2.2223596 2.2227178 2.2227178 2.2235264
-:EIG01186: 2.2249523 2.2253027 2.2253027 2.2289016 2.2312683
-:EIG01191: 2.2434614 2.2435070 2.2435070 2.2441056 2.2441056
-:EIG01196: 2.2449107 2.2449107 2.2449552 2.2494364 2.2494364
-
-:EIG01201: 2.2505264 2.2524364 2.2524364 2.2543628 2.2563100
-:EIG01206: 2.2563100 2.2571561 2.2581154 2.2605486 2.2605486
-:EIG01211: 2.2724945 2.2724945 2.2726985 2.2750598 2.2750598
-:EIG01216: 2.2750870 2.2936627 2.3053683 2.3053683 2.3067756
-:EIG01221: 2.3104798 2.3104798 2.3371279 2.3413769 2.3413769
-:EIG01226: 2.3438050 2.3438050 2.3446601 2.3471005 2.3486346
-:EIG01231: 2.3495089 2.3495089 2.3516329 2.3516329 2.3522770
-:EIG01236: 2.3541055 2.3556472 2.3556472 2.3564591 2.3564591
-:EIG01241: 2.3606159 2.3798740 2.3798740 2.3801511 2.3813264
-:EIG01246: 2.3813264 2.3873926 2.3946368 2.3946368 2.3952015
-
-:EIG01251: 2.3958173 2.3958173 2.3968073 2.3968073 2.3985484
-:EIG01256: 2.3991379 2.3991379 2.3991693 2.3999531 2.4003256
-:EIG01261: 2.4005028 2.4005028 2.4023549 2.4023549 2.4049827
-:EIG01266: 2.4049827 2.4101856 2.4104641 2.4104641 2.4132767
-:EIG01271: 2.4132767 2.4133431 2.4138499 2.4138499 2.4139061
-:EIG01276: 2.4145394 2.4161773 2.4161773 2.4176583 2.4183092
-:EIG01281: 2.4183092 2.4185880 2.4189315 2.4189315 2.4204934
-:EIG01286: 2.4205231 2.4205231 2.4211324 2.4211324 2.4220547
-:EIG01291: 2.4220547 2.4230072 2.4244706 2.4283167 2.4283167
-:EIG01296: 2.4324740 2.4361722 2.4408326 2.4413112 2.4413112
-
-:EIG01301: 2.4414284 2.4426788 2.4426788 2.4432040 2.4432040
-:EIG01306: 2.4437746 2.4437746 2.4453654 2.4510058 2.4510058
-:EIG01311: 2.4527881 2.4528035 2.4528035 2.4543908 2.4565006
-:EIG01316: 2.4565006 2.4607051 2.4619270 2.4623909 2.4623909
-:EIG01321: 2.4668308 2.4681264 2.4681264 2.4692965 2.4692965
-:EIG01326: 2.4696021 2.4715457 2.4715457 2.4732635 2.4732635
-:EIG01331: 2.4735609 2.4763492 2.4763492 2.4782583 2.4808498
-:EIG01336: 2.4834705 2.4834705 2.4844713 2.4889266 2.4910059
-:EIG01341: 2.4910059 2.4913119 2.4913119 2.4972035
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454859 -0.398905 2.00000000
-:BAN00090: 90 -0.437443 -0.396925 2.00000000
-:BAN00091: 91 -0.433449 -0.391002 2.00000000
-:BAN00092: 92 -0.396007 -0.369718 2.00000000
-:BAN00093: 93 -0.382969 -0.307587 2.00000000
-:BAN00094: 94 -0.382591 -0.307587 2.00000000
-:BAN00095: 95 -0.375875 -0.307300 2.00000000
-:BAN00096: 96 -0.340145 -0.299994 2.00000000
-:BAN00097: 97 -0.305823 -0.269081 2.00000000
-:BAN00098: 98 -0.222240 -0.207530 1.89820870
-:BAN00099: 99 -0.208045 -0.196205 0.10179130
-:BAN00100: 100 -0.200419 -0.195112 0.00000000
-:BAN00101: 101 -0.156590 -0.100134 0.00000000
-:BAN00102: 102 -0.099440 -0.071660 0.00000000
-:BAN00103: 103 -0.098399 -0.058620 0.00000000
-:BAN00104: 104 -0.090983 -0.042810 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2079990544
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.831565
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6582 1.1492 0.0208 0.0030 0.3768 0.4876 0.2845 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6582 -1.1768 1.1492 -0.6446 0.0208 -0.8157 0.0030 -0.8288
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.41090 -5.08137 4.67048 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970345
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2894 0.0304 0.0043 0.4599 0.4803 0.3491 0.0031 0.0096 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2808 1.2894 -0.7371 0.0304 -0.7454 0.0043 -0.8348
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53252 -0.51779 -2.54503 4.07756 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970769
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6458 1.2903 0.0300 0.0041 0.4592 0.4829 0.3481 0.0031 0.0107 0.0107 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6458 -1.2757 1.2903 -0.7290 0.0300 -0.7640 0.0041 -0.8570
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.47159 -0.12133 -2.65319 4.12480 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.980999
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3435 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2716 1.3000 -0.7236 0.0305 -0.7560 0.0042 -0.8506
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21211 -0.19831 -2.30365 4.51577 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980690
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.2999 0.0306 0.0042 0.3446 0.4757 0.4797 0.0092 0.0051 0.0023 0.0025 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2706 1.2999 -0.7220 0.0306 -0.7568 0.0042 -0.8518
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46718 -2.13428 -2.33288 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.991809
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6460 1.3103 0.0309 0.0043 0.3605 0.4666 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6460 -1.2665 1.3103 -0.7135 0.0309 -0.7654 0.0043 -0.8544
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83379 -1.50758 -2.32623 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987372
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6466 1.3056 0.0308 0.0043 0.3435 0.4810 0.4810 0.0086 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6466 -1.2764 1.3056 -0.7280 0.0308 -0.7626 0.0043 -0.8518
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.62180 -2.31637 -2.30540 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.981605
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6463 1.2999 0.0308 0.0043 0.3392 0.4790 0.4816 0.0093 0.0051 0.0023 0.0029 0.0107
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6463 -1.2651 1.2999 -0.7179 0.0308 -0.7436 0.0043 -0.8411
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.73630 -2.30271 -2.43359 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.982567
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3020 0.0307 0.0042 0.3445 0.4800 0.4773 0.0093 0.0052 0.0024 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2708 1.3020 -0.7215 0.0307 -0.7572 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49849 -2.31806 -2.18042 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983610
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6462 1.3025 0.0306 0.0043 0.3420 0.4800 0.4801 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6462 -1.2704 1.3025 -0.7221 0.0306 -0.7545 0.0043 -0.8494
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.63752 -2.31374 -2.32379 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982470
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3007 0.0307 0.0043 0.3399 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2623 1.3007 -0.7147 0.0307 -0.7419 0.0043 -0.8398
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71783 -2.32472 -2.39310 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984069
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6453 1.3037 0.0307 0.0042 0.4787 0.4792 0.3458 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6453 -1.2649 1.3037 -0.7147 0.0307 -0.7520 0.0042 -0.8473
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.22006 -0.05370 -2.24802 4.46807 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.985833
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3066 0.0307 0.0042 0.3509 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2584 1.3066 -0.7055 0.0307 -0.7472 0.0042 -0.8434
-:VZZ013: EFG INSIDE SPHERE 13 = 4.258523 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000001
-
-:SUM : SUM OF EIGENVALUES = -172.891376285
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 168.724391329 0.000000000 0.000000000 168.724391329
-
-:1S 001: 1S -19.804561535 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 22.002068805 0.992708180 21.979662467 0.000000000
-
-:1S 002: 1S -19.740978071 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 36.142135475 -35.904955718 -4.133776908 0.000000000
-
-:1S 003: 1S -19.735372787 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 14.345146841 -1.308239282 14.285368314 0.000000000
-
-:1S 004: 1S -19.721530382 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 4.948012125 0.000000000 0.000000000 -4.948012125
-
-:1S 005: 1S -19.719662237 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 14.603038006 0.000000000 0.000000000 -14.603038006
-
-:1S 006: 1S -19.704979077 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 0.693037641 0.000000000 0.000000000 0.693037641
-
-:1S 007: 1S -19.721064094 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 5.441411378 0.000000000 0.000000000 5.441411378
-
-:1S 008: 1S -19.714133911 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.795317234 0.000000000 0.000000000 -6.795317234
-
-:1S 009: 1S -19.717605394 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.585670710 0.000000000 0.000000000 -0.585670710
-
-:1S 010: 1S -19.718114938 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.355250627 0.000000000 0.000000000 -4.355250627
-
-:1S 011: 1S -19.711110754 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.688757952 -3.620466337 -4.387959724 0.000000000
-
-:1S 012: 1S -19.709523707 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700183955 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975453
-:CINT Core integral, Spin Up atom 3 1.99975445
-:CINT Core integral, Spin Up atom 4 1.99975408
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975355
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975396
-:CINT Core integral, Spin Up atom 10 1.99975398
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975387
-:CINT Core integral, Spin Up atom 13 1.99975382
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.783688 0.000000 122.810370 127.594057
-:RTO002: 2 4.611830 0.000000 122.764813 127.376643
-:RTO003: 3 4.610665 0.000000 122.763463 127.374128
-:RTO004: 4 4.607689 0.000000 122.758725 127.366415
-:RTO005: 5 4.605491 0.000000 122.758368 127.363859
-:RTO006: 6 4.605336 0.000000 122.751327 127.356664
-:RTO007: 7 4.610550 0.000000 122.755435 127.365984
-:RTO008: 8 4.610318 0.000000 122.758112 127.368429
-:RTO009: 9 4.603658 0.000000 122.757232 127.360890
-:RTO010: 10 4.608396 0.000000 122.757405 127.365802
-:RTO011: 11 4.610178 0.000000 122.757867 127.368045
-:RTO012: 12 4.601070 0.000000 122.756207 127.357276
-:RTO013: 13 4.590542 0.000000 122.756454 127.346996
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4120294
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8313244
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9700990
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705243
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807526
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9804439
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9915614
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871256
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9813589
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9823198
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9833635
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9822237
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9838220
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9855853
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4303139
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8214774
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693418
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703415
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807858
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9814038
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9933890
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871985
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820439
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9836629
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834791
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825325
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9857109
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870445
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0117764
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021909
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0019387
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0020757
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0022591
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0030408
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0021123
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0022697
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0025840
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0020982
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0021354
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0030306
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0025621
-
-:DIS : CHARGE DISTANCE ( 0.0117764 for atom 1 spin 1) 0.0029144
-:BIG check (qbig,qrms,qtot) 0.393D-02 0.262D-02 0.291D-02
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 10 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70036 DISTAN 1.727E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33985 DISTAN 5.756E-02 %
- Step History
- 1 9.4503E-02 3.9153E-01 5.8294E-01 1.0000E+00
- 2 1.2387E-01 5.0219E-01 7.5121E-01 1.0000E+00
- 3 1.7255E-01 6.9242E-01 8.6930E-01 1.0000E+00
- 4 1.9692E-01 3.8150E-01 7.6174E-01 1.0000E+00
- 5 2.0000E-01 4.8849E-01 3.7869E-01 1.0000E+00
- 6 2.0000E-01 4.8080E-01 3.4223E-01 1.0000E+00
- 7 2.0000E-01 1.4427E+00 4.3877E-01 1.0000E+00
- 8 2.0000E-01 1.4427E+00 3.2936E-01 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 2
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 3.263228E+00 0.000000E+00 9.845836E-01 3.722589E+00 6.845550E+00 0.000000E+00
- 2 1.396648E+00 0.000000E+00 7.547786E-01 2.660883E+00 3.945936E+00 0.000000E+00
- 3 4.649300E-01 0.000000E+00 7.135349E-01 8.746440E-01 1.367198E+00 0.000000E+00
- 4 1.601698E-01 0.000000E+00 7.306735E-01 5.962391E-01 9.824073E-01 0.000000E+00
- 5 9.217028E-04 0.000000E+00 7.406338E-01 9.129199E-02 1.072889E-01 0.000000E+00
- 6 4.409351E-05 0.000000E+00 3.004863E-01 4.920213E-02 6.611869E-02 0.000000E+00
- 7 1.868715E-02 0.000000E+00 8.961710E-01 4.919679E-03 5.859737E-03 0.000000E+00
- 8 1.600639E-02 0.000000E+00 1.997735E-01 2.315729E-04 2.770350E-04 0.000000E+00
-
-:INFO : <Y>/<S> 0.131D+01 0.114D+01
-:INFO : Ratio Explained 5.999E-05
-Expected diagonalization 4.1248E+00 2.5000E-04
-:INFO : Singular value 6.855E+00 Weight 1.000E+00 Projections 2.013E-02 -1.301E-02
-:INFO : Singular value 3.950E+00 Weight 1.000E+00 Projections -5.160E-02 -3.516E-02
-:INFO : Singular value 1.368E+00 Weight 1.000E+00 Projections 2.717E-02 -3.656E-02
-:INFO : Singular value 9.808E-01 Weight 1.000E+00 Projections -1.229E-02 -5.102E-02
-:INFO : Singular value 1.076E-01 Weight 1.000E+00 Projections 2.335E-02 -4.061E-02
-:INFO : Singular value 6.590E-02 Weight 1.000E+00 Projections 3.316E-03 -2.968E-02
-:INFO : Singular value 5.858E-03 Weight 9.982E-01 Projections -3.739E-02 -3.496E-02
-:INFO : Singular value 2.770E-04 Weight 5.511E-01 Projections 7.846E-02 5.450E-02
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 18.10 1.455E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 17.88 1.491E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.246D+00 0.200D+00 0.582D+00 0.200D+00
-:DIRM : MEMORY 8/8 RESCALE 7.65 RED 0.573 PRED 0.329 NEXT 0.258 COND 5.74E-01
-:INFOA : Angle MSEC to MSR1 Full 6.64
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 6.685E-03 |PRATT|= 6.213E-02 ANGLE= 31.2 DEGREES
-:DIRQ : |MSR1|= 1.113E-02 |PRATT|= 7.738E-02 ANGLE= 42.0 DEGREES
-:DIR : |MSR1|= 1.298E-02 |PRATT|= 9.923E-02 ANGLE= 39.4 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4254967
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8222911
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9694751
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704613
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9809235
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9814318
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9932115
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873367
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820869
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9836102
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836295
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826298
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9855949
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870917
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22727304
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 32.268 0.000 0.000 -32.268 partial forces
-:FOR002: 2.ATOM 49.373 -49.278 3.064 0.000 partial forces
-:FOR003: 3.ATOM 10.712 0.528 10.699 0.000 partial forces
-:FOR004: 4.ATOM 6.979 -5.009 -4.859 0.000 partial forces
-:FOR005: 5.ATOM 3.426 0.000 0.000 3.426 partial forces
-:FOR006: 6.ATOM 36.454 0.000 0.000 36.454 partial forces
-:FOR007: 7.ATOM 1.750 0.000 0.000 -1.750 partial forces
-:FOR008: 8.ATOM 7.854 0.000 0.000 -7.854 partial forces
-:FOR009: 9.ATOM 5.119 0.000 0.000 5.119 partial forces
-:FOR010: 10.ATOM 1.097 0.000 0.000 1.097 partial forces
-:FOR011: 11.ATOM 1.500 0.000 0.000 1.500 partial forces
-:FOR012: 12.ATOM 4.028 2.652 3.032 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -16.134 27.945 0.000 partial forces
-:FCA002: 2.ATOM -49.278 3.064 0.000 partial forces
-:FCA003: 3.ATOM 0.528 10.699 0.000 partial forces
-:FCA004: 4.ATOM -5.009 -4.859 0.000 partial forces
-:FCA005: 5.ATOM 1.713 2.967 0.000 partial forces
-:FCA006: 6.ATOM 18.227 31.570 0.000 partial forces
-:FCA007: 7.ATOM -1.750 0.000 0.000 partial forces
-:FCA008: 8.ATOM -3.927 -6.802 0.000 partial forces
-:FCA009: 9.ATOM 5.119 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.549 0.950 0.000 partial forces
-:FCA011: 11.ATOM 1.500 0.000 0.000 partial forces
-:FCA012: 12.ATOM 2.652 3.032 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -18.630077300 18.630077300 0.000000000 partial forces
-:FGL002: 2.ATOM -56.900805437 -25.386050592 0.000000000 partial forces
-:FGL003: 3.ATOM 0.609774876 11.003414745 0.000000000 partial forces
-:FGL004: 4.ATOM -5.783933855 -7.751411049 0.000000000 partial forces
-:FGL005: 5.ATOM 1.977898295 3.955796591 0.000000000 partial forces
-:FGL006: 6.ATOM 21.046928779 42.093857559 0.000000000 partial forces
-:FGL007: 7.ATOM -2.020941089 -1.010470545 0.000000000 partial forces
-:FGL008: 8.ATOM -4.534449372 -9.068898743 0.000000000 partial forces
-:FGL009: 9.ATOM 5.911321509 2.955660755 0.000000000 partial forces
-:FGL010: 10.ATOM 0.633514576 1.267029152 0.000000000 partial forces
-:FGL011: 11.ATOM 1.732078839 0.866039420 0.000000000 partial forces
-:FGL012: 12.ATOM 3.062001787 4.563240674 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE012: 12. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11499E+01
-:EFG001: EFG = 4.80424 *10**21 V / m**2
- V20 TOT/SRF= 4.16059 0.19639
- V22 TOT/SRF= 1.23463 -1.00441
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.16749 0.00000 0.00000 -1.16749 0.00000 0.00000
- 0.00000 -3.63675 0.00000 0.00000 -3.63675 0.00000
- 0.00000 0.00000 4.80424 0.00000 0.00000 4.80424
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.51398
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11749E+01
-:EFG002: EFG = 2.20771 *10**21 V / m**2
- V20 TOT/SRF= 1.91193 -1.05313
- V22 TOT/SRF= 0.37043 -0.09670
- V22M TOT/SRF= -0.55048 -0.04544
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.73343 -0.55048 0.00000 -0.44035 0.00000 0.00000
- -0.55048 -1.47428 0.00000 0.00000 -1.76736 0.00000
- 0.00000 0.00000 2.20771 0.00000 0.00000 2.20771
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5324 0.0000
- -0.5324 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 28.0
-
-:ETA002: ASYMM. ETA = 0.60108
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11715E+01
-:EFG003: EFG = 2.29504 *10**21 V / m**2
- V20 TOT/SRF= 1.98756 -1.00643
- V22 TOT/SRF= 0.54779 -0.00434
- V22M TOT/SRF= -0.09122 0.02190
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.59973 -0.09122 0.00000 -0.59218 0.00000 0.00000
- -0.09122 -1.69531 0.00000 0.00000 -1.70286 0.00000
- 0.00000 0.00000 2.29504 0.00000 0.00000 2.29504
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0827 0.0000
- -0.0827 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.7
-
-:ETA003: ASYMM. ETA = 0.48395
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11650E+01
-:EFG004: EFG = 2.68833 *10**21 V / m**2
- V20 TOT/SRF= 2.32816 -0.99759
- V22 TOT/SRF= 0.03124 -0.01040
- V22M TOT/SRF= -0.18239 -0.00043
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31292 -0.18239 0.00000 -1.15912 0.00000 0.00000
- -0.18239 -1.37541 0.00000 0.00000 -1.52921 0.00000
- 0.00000 0.00000 2.68833 0.00000 0.00000 2.68833
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8433 0.0000
- -0.8433 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13767
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11638E+01
-:EFG005: EFG = 2.62100 *10**21 V / m**2
- V20 TOT/SRF= -1.21179 0.50229
- V22 TOT/SRF= 1.92138 -0.86270
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.62100 0.00000 0.00000 2.62100 0.00000 0.00000
- 0.00000 -1.22176 0.00000 0.00000 -1.22176 0.00000
- 0.00000 0.00000 -1.39925 0.00000 0.00000 -1.39925
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06772
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11576E+01
-:EFG006: EFG = 1.88360 *10**21 V / m**2
- V20 TOT/SRF= -1.15493 0.54008
- V22 TOT/SRF= 1.21680 -0.95411
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.88360 0.00000 0.00000 1.88360 0.00000 0.00000
- 0.00000 -0.55000 0.00000 0.00000 -0.55000 0.00000
- 0.00000 0.00000 -1.33360 0.00000 0.00000 -1.33360
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.41601
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11686E+01
-:EFG007: EFG = 2.76840 *10**21 V / m**2
- V20 TOT/SRF= -1.21396 0.48674
- V22 TOT/SRF= 2.06752 -0.88646
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.76840 0.00000 0.00000 2.76840 0.00000 0.00000
- 0.00000 -1.36663 0.00000 0.00000 -1.36663 0.00000
- 0.00000 0.00000 -1.40176 0.00000 0.00000 -1.40176
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01269
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11586E+01
-:EFG008: EFG = 2.90377 *10**21 V / m**2
- V20 TOT/SRF= -1.29883 0.50453
- V22 TOT/SRF= 2.15389 -0.84747
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90377 0.00000 0.00000 2.90377 0.00000 0.00000
- 0.00000 -1.40401 0.00000 0.00000 -1.40401 0.00000
- 0.00000 0.00000 -1.49976 0.00000 0.00000 -1.49976
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03298
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11633E+01
-:EFG009: EFG = 2.64844 *10**21 V / m**2
- V20 TOT/SRF= -1.09066 0.50183
- V22 TOT/SRF= 2.01875 -0.86432
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.64844 0.00000 0.00000 2.64844 0.00000 0.00000
- 0.00000 -1.38906 0.00000 0.00000 -1.38906 0.00000
- 0.00000 0.00000 -1.25938 0.00000 0.00000 -1.25938
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04896
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11634E+01
-:EFG010: EFG = 2.80703 *10**21 V / m**2
- V20 TOT/SRF= -1.21884 0.49615
- V22 TOT/SRF= 2.10333 -0.85732
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.80703 0.00000 0.00000 2.80703 0.00000 0.00000
- 0.00000 -1.39963 0.00000 0.00000 -1.39963 0.00000
- 0.00000 0.00000 -1.40739 0.00000 0.00000 -1.40739
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00276
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11561E+01
-:EFG011: EFG = 2.89201 *10**21 V / m**2
- V20 TOT/SRF= -1.28728 0.48563
- V22 TOT/SRF= 2.14880 -0.85586
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.89201 0.00000 0.00000 2.89201 0.00000 0.00000
- 0.00000 -1.40559 0.00000 0.00000 -1.40559 0.00000
- 0.00000 0.00000 -1.48642 0.00000 0.00000 -1.48642
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02795
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11571E+01
-:EFG012: EFG = 2.59868 *10**21 V / m**2
- V20 TOT/SRF= 2.25052 -1.00710
- V22 TOT/SRF= 0.02325 0.01027
- V22M TOT/SRF= -0.04285 0.00517
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.27609 -0.04285 0.00000 -1.25059 0.00000 0.00000
- -0.04285 -1.32259 0.00000 0.00000 -1.34809 0.00000
- 0.00000 0.00000 2.59868 0.00000 0.00000 2.59868
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5951 0.0000
- -0.5951 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.8
-
-:ETA012: ASYMM. ETA = 0.03752
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11486E+01
-:EFG013: EFG = 2.37025 *10**21 V / m**2
- V20 TOT/SRF= 2.05270 -1.02457
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.18513 0.00000 0.00000 -1.18513 0.00000 0.00000
- 0.00000 -1.18513 0.00000 0.00000 -1.18513 0.00000
- 0.00000 0.00000 2.37025 0.00000 0.00000 2.37025
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 194.578109800 0.000000000 0.000000000 -194.578109800
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 54.769180905 -52.322974314 -16.185472990 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.464641645 35.266210188 15.356532025 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 18.357307150 -3.886383067 -17.941202648 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 8.792554039 0.000000000 0.000000000 8.792554039
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.231302360 0.000000000 0.000000000 48.231302360
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 3.468902404 0.000000000 0.000000000 -3.468902404
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 14.402294890 0.000000000 0.000000000 -14.402294890
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.452705788 0.000000000 0.000000000 11.452705788
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.358614177 0.000000000 0.000000000 1.358614177
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 5.926726756 0.000000000 0.000000000 5.926726756
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 9.006907452 5.543475503 7.098891547 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8682893E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8682893E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7873736E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7873736E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7875374E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7875374E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7834178E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7834178E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7861943E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7861943E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8115476E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8115476E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7859991E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7859991E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7852435E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7852435E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7880486E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7880486E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7857308E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7857308E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7856063E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7856063E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7922902E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7922902E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7945253E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7945253E-03
-:DEN : DENSITY INTEGRAL = -1608.31550087 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69329 0.12964
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83269 -2.69329 -1.13940 v5,v5c,v5x -0.03014 0.12964 -0.15978
-:VZERY:v0,v0c,v0x -0.17517 0.00000 -0.17517 v5,v5c,v5x -0.17517 0.00000 -0.17517
-:VZERX:v0,v0c,v0x -0.27603 -0.08297 -0.19306 v5,v5c,v5x -0.11922 0.04142 -0.16064
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1770
- APW+lo
-:E1_0001: E( 1)= -0.6450
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2810
- APW+lo
-:E1_0002: E( 1)= -0.7370
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7140
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2650
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2700
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2620
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2650
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4080
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2580
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6639661 -1.6009100 -1.6009100 -1.5961947 -1.5961947
-:EIG00006: -1.5950950 -1.5628366 -1.4622555 -1.4613487 -1.4613487
-:EIG00011: -1.4548446 -1.4548446 -1.4310469 -1.3945074 -1.3945074
-:EIG00016: -1.3929350 -1.3865273 -1.3865273 -1.3282002 -1.2341337
-:EIG00021: -1.2324828 -1.2324828 -1.2289588 -1.2289588 -1.1862549
-:EIG00026: -1.1570531 -1.1568251 -1.1568251 -1.1367950 -1.1367950
-:EIG00031: -1.0988115 -1.0576783 -1.0566512 -1.0566512 -1.0362127
-:EIG00036: -1.0362127 -0.9590090 -0.8802183 -0.8802183 -0.8801791
-:EIG00041: -0.8736278 -0.8736278 -0.8670274 -0.8655585 -0.8628824
-:EIG00046: -0.8628824 -0.8280362 -0.8280362 -0.7739601 -0.7621758
-
-:EIG00051: -0.7583753 -0.7566182 -0.7566182 -0.7291195 -0.7291195
-:EIG00056: -0.7129824 -0.6841880 -0.6841880 -0.6803328 -0.6803328
-:EIG00061: -0.6800186 -0.6696128 -0.6685961 -0.6685961 -0.6650221
-:EIG00066: -0.6650221 -0.6649506 -0.6646960 -0.6623280 -0.6623280
-:EIG00071: -0.6465777 -0.5837085 -0.5837085 -0.5424694 -0.5357680
-:EIG00076: -0.5357680 -0.5319977 -0.5254505 -0.5242286 -0.5242286
-:EIG00081: -0.5214917 -0.5214917 -0.5121624 -0.4976048 -0.4564492
-:EIG00086: -0.4564492 -0.4560151 -0.4546163 -0.4546163 -0.4332281
-:EIG00091: -0.4332281 -0.3955195 -0.3073118 -0.3073118 -0.3070024
-:EIG00096: -0.3055504 -0.3055504 -0.2208585 -0.1937184 -0.1937184
-
-:EIG00101: -0.0998387 -0.0982947 -0.0982947 -0.0905492 -0.0905492
-:EIG00106: -0.0371996 0.0423314 0.0423314 0.0471512 0.0491248
-:EIG00111: 0.0527368 0.0527368 0.1021818 0.1092709 0.1097782
-:EIG00116: 0.1412963 0.1412963 0.1413670 0.1442237 0.1442237
-:EIG00121: 0.1535829 0.1725079 0.1795781 0.1795781 0.1858053
-:EIG00126: 0.1858053 0.1891238 0.1983378 0.1986249 0.1986249
-:EIG00131: 0.2001936 0.2001936 0.2013663 0.2045133 0.2064741
-:EIG00136: 0.2064741 0.2075796 0.2075796 0.2091564 0.2136564
-:EIG00141: 0.2826185 0.2841057 0.2847157 0.2847157 0.2854253
-:EIG00146: 0.2854253 0.3070588 0.3079184 0.3079184 0.3102503
-
-:EIG00151: 0.3102503 0.3131199 0.3253339 0.3308805 0.3315474
-:EIG00156: 0.3315474 0.3334093 0.3334093 0.3385819 0.3396604
-:EIG00161: 0.3396604 0.3404444 0.3435310 0.3468318 0.3468318
-:EIG00166: 0.3672492 0.3874441 0.3893377 0.3896945 0.3896945
-:EIG00171: 0.3898599 0.3898599 0.3931035 0.3996761 0.3996761
-:EIG00176: 0.4014133 0.4014133 0.4016221 0.4028935 0.4062438
-:EIG00181: 0.4062438 0.4067853 0.4103685 0.4103685 0.4249375
-:EIG00186: 0.4264802 0.4264802 0.4282593 0.4282593 0.4287750
-:EIG00191: 0.4343622 0.4343622 0.4348577 0.4348577 0.4352236
-:EIG00196: 0.4392173 0.4421180 0.4502848 0.4502848 0.4621535
-
-:EIG00201: 0.4621535 0.4657498 0.4657498 0.4660056 0.4738740
-:EIG00206: 0.4738740 0.4742123 0.4742418 0.4742418 0.4752178
-:EIG00211: 0.4821988 0.4825128 0.4825128 0.4850983 0.4850983
-:EIG00216: 0.4878160 0.4878160 0.4878190 0.4881362 0.4881362
-:EIG00221: 0.4886123 0.4889047 0.4960264 0.4978464 0.4978464
-:EIG00226: 0.4994364 0.4995527 0.4995527 0.5005308 0.5005308
-:EIG00231: 0.5021183 0.5025784 0.5025784 0.5067118 0.5577786
-:EIG00236: 0.5697903 0.5716982 0.5716982 0.5724395 0.5724784
-:EIG00241: 0.5724784 0.5941886 0.5967653 0.5974991 0.5974991
-:EIG00246: 0.5990064 0.5990064 0.6000630 0.6017500 0.6017500
-
-:EIG00251: 0.6055347 0.6055347 0.6059162 0.6069526 0.6073906
-:EIG00256: 0.6191560 0.6191560 0.6195145 0.6195606 0.6195944
-:EIG00261: 0.6195944 0.6245748 0.6266534 0.6266534 0.6310013
-:EIG00266: 0.6314649 0.6314649 0.6328381 0.6361204 0.6361204
-:EIG00271: 0.6472128 0.6474688 0.6474688 0.6513287 0.6513287
-:EIG00276: 0.6518470 0.6524389 0.6524389 0.6668951 0.6749393
-:EIG00281: 0.6749393 0.6753025 0.6753025 0.6755299 0.6764212
-:EIG00286: 0.6821187 0.6872022 0.6872022 0.6883615 0.6883615
-:EIG00291: 0.6892232 0.6898712 0.6898712 0.6923886 0.6938241
-:EIG00296: 0.6938241 0.6959037 0.7003355 0.7004158 0.7009572
-
-:EIG00301: 0.7014570 0.7014570 0.7023897 0.7023897 0.7061396
-:EIG00306: 0.7125604 0.7132203 0.7132203 0.7147226 0.7148842
-:EIG00311: 0.7148842 0.7177074 0.7177074 0.7182578 0.7182786
-:EIG00316: 0.7182786 0.7190184 0.7190184 0.7246076 0.7673826
-:EIG00321: 0.7678042 0.7678042 0.7689997 0.7692293 0.7692293
-:EIG00326: 0.7748865 0.7754307 0.7769679 0.7769679 0.7781639
-:EIG00331: 0.7781639 0.7784510 0.7853044 0.7870533 0.7880963
-:EIG00336: 0.7880963 0.7882782 0.7882782 0.7890160 0.7890160
-:EIG00341: 0.7895811 0.7897949 0.7899917 0.7899917 0.8004435
-:EIG00346: 0.8082941 0.8082941 0.8083207 0.8092318 0.8092318
-
-:EIG00351: 0.8102018 0.8102018 0.8104793 0.8112295 0.8114977
-:EIG00356: 0.8114977 0.8149603 0.8149603 0.8371019 0.8552249
-:EIG00361: 0.8590751 0.8590751 0.8630498 0.8630498 0.8632021
-:EIG00366: 0.8637430 0.8639478 0.8639478 0.8652686 0.8652686
-:EIG00371: 0.8692607 0.8692607 0.8695800 0.8720750 0.8757072
-:EIG00376: 0.8757072 0.8771518 0.8771518 0.8783867 0.8784521
-:EIG00381: 0.8785875 0.8802527 0.8808219 0.8808219 0.8821208
-:EIG00386: 0.8827033 0.8827033 0.9020306 0.9020306 0.9030622
-:EIG00391: 0.9030622 0.9035314 0.9035314 0.9039818 0.9041388
-:EIG00396: 0.9049441 0.9056108 0.9056108 0.9082310 0.9083961
-
-:EIG00401: 0.9089333 0.9089333 0.9114551 0.9114551 0.9117763
-:EIG00406: 0.9208495 0.9208495 0.9228874 0.9279350 0.9279350
-:EIG00411: 0.9287645 0.9291167 0.9291167 0.9518574 0.9579607
-:EIG00416: 0.9579607 0.9583998 0.9587502 0.9590121 0.9590121
-:EIG00421: 0.9605829 0.9605829 0.9635183 0.9700755 0.9700755
-:EIG00426: 0.9805864 0.9805864 0.9806856 0.9810595 0.9839409
-:EIG00431: 0.9839409 0.9940832 0.9957389 0.9963391 0.9965110
-:EIG00436: 0.9965110 0.9975586 0.9975586 0.9988660 0.9996733
-:EIG00441: 0.9996733 1.0020079 1.0020079 1.0045379 1.0117465
-:EIG00446: 1.0118099 1.0118099 1.0137220 1.0137220 1.0165925
-
-:EIG00451: 1.0224513 1.0224513 1.0243030 1.0277879 1.0328449
-:EIG00456: 1.0328449 1.0341759 1.0341759 1.0351768 1.0351768
-:EIG00461: 1.0357166 1.0372617 1.0381938 1.0409242 1.0409242
-:EIG00466: 1.0467729 1.0467729 1.0498863 1.0583829 1.0616729
-:EIG00471: 1.0616729 1.0617466 1.0627355 1.0627355 1.0644420
-:EIG00476: 1.0644420 1.0644881 1.0715099 1.0715099 1.0808273
-:EIG00481: 1.0976473 1.1300638 1.1303080 1.1303080 1.1341651
-:EIG00486: 1.1341651 1.1498857 1.1529286 1.1529286 1.1560397
-:EIG00491: 1.1568381 1.1568381 1.1572526 1.1585012 1.1585012
-:EIG00496: 1.1595202 1.1595202 1.1668236 1.1758397 1.1825296
-
-:EIG00501: 1.1842881 1.1842881 1.1849009 1.1855420 1.1855420
-:EIG00506: 1.1893507 1.1939493 1.2000630 1.2000630 1.2016653
-:EIG00511: 1.2041488 1.2041488 1.2084652 1.2084652 1.2095745
-:EIG00516: 1.2095745 1.2097680 1.2122628 1.2129106 1.2135661
-:EIG00521: 1.2135661 1.2148817 1.2149778 1.2149778 1.2153050
-:EIG00526: 1.2153050 1.2166883 1.2166883 1.2191713 1.2232854
-:EIG00531: 1.2232854 1.2238127 1.2240323 1.2274554 1.2278394
-:EIG00536: 1.2278394 1.2292266 1.2292266 1.2316244 1.2381703
-:EIG00541: 1.2381703 1.2396416 1.2405790 1.2408652 1.2409425
-:EIG00546: 1.2409425 1.2414014 1.2414014 1.2416617 1.2416617
-
-:EIG00551: 1.2419395 1.2432025 1.2434169 1.2434169 1.2509250
-:EIG00556: 1.2509250 1.2544909 1.2590346 1.2715449 1.2715449
-:EIG00561: 1.2731909 1.2746201 1.2746201 1.2777137 1.2782095
-:EIG00566: 1.2782095 1.2807856 1.2813013 1.2813013 1.2825955
-:EIG00571: 1.2958867 1.2971666 1.2976764 1.2976764 1.2998703
-:EIG00576: 1.2998703 1.3019134 1.3019134 1.3048141 1.3156607
-:EIG00581: 1.3162012 1.3162012 1.3173258 1.3197621 1.3197621
-:EIG00586: 1.3228924 1.3228924 1.3247533 1.3247533 1.3252857
-:EIG00591: 1.3267548 1.3272347 1.3272347 1.3316849 1.3346551
-:EIG00596: 1.3362305 1.3362305 1.3481776 1.3482710 1.3482710
-
-:EIG00601: 1.3486437 1.3489519 1.3489519 1.3497946 1.3497946
-:EIG00606: 1.3502923 1.3502923 1.3507704 1.3507704 1.3514028
-:EIG00611: 1.3587448 1.3587448 1.3596787 1.3603370 1.3626871
-:EIG00616: 1.3626871 1.3634630 1.3648994 1.3713061 1.3713600
-:EIG00621: 1.3713600 1.3724054 1.3724054 1.3735572 1.3735572
-:EIG00626: 1.3744481 1.3763416 1.3763416 1.3777411 1.3780056
-:EIG00631: 1.3781005 1.3781005 1.3793721 1.3820519 1.3820519
-:EIG00636: 1.3824052 1.3847442 1.3847442 1.3848583 1.3849102
-:EIG00641: 1.3849102 1.3849568 1.3852597 1.3852597 1.3911104
-:EIG00646: 1.3968119 1.3968119 1.3976313 1.4169917 1.4172892
-
-:EIG00651: 1.4174386 1.4174386 1.4202644 1.4268096 1.4268096
-:EIG00656: 1.4275991 1.4275991 1.4323585 1.4323585 1.4330113
-:EIG00661: 1.4349607 1.4349607 1.4356171 1.4357531 1.4357531
-:EIG00666: 1.4372221 1.4376641 1.4422606 1.4446343 1.4446343
-:EIG00671: 1.4481919 1.4510993 1.4510993 1.4515562 1.4515562
-:EIG00676: 1.4536094 1.4538532 1.4538532 1.4620951 1.4620951
-:EIG00681: 1.4634736 1.4651539 1.4703779 1.4703779 1.4725393
-:EIG00686: 1.4738026 1.4738026 1.4740801 1.4740801 1.4743345
-:EIG00691: 1.4761440 1.4798480 1.4798480 1.4810231 1.4907901
-:EIG00696: 1.4907901 1.4910045 1.4929537 1.4929537 1.4966556
-
-:EIG00701: 1.4966613 1.4966613 1.4995224 1.5025721 1.5025721
-:EIG00706: 1.5047703 1.5050872 1.5050872 1.5056259 1.5059573
-:EIG00711: 1.5059573 1.5066413 1.5070595 1.5070595 1.5072648
-:EIG00716: 1.5072648 1.5073907 1.5252636 1.5252636 1.5256340
-:EIG00721: 1.5260917 1.5260917 1.5261084 1.5279370 1.5279370
-:EIG00726: 1.5307137 1.5418758 1.5418758 1.5429296 1.5478520
-:EIG00731: 1.5551626 1.5551626 1.5561430 1.5568085 1.5568085
-:EIG00736: 1.5591848 1.5594781 1.5695014 1.5695014 1.5727748
-:EIG00741: 1.5727748 1.5752048 1.5752048 1.5764619 1.5773300
-:EIG00746: 1.5773300 1.5774732 1.5778776 1.5778776 1.5781499
-
-:EIG00751: 1.5823276 1.5837898 1.5847409 1.5847409 1.5849767
-:EIG00756: 1.5862997 1.5862997 1.5888877 1.5970568 1.6009458
-:EIG00761: 1.6009458 1.6040643 1.6043659 1.6043659 1.6053852
-:EIG00766: 1.6054681 1.6054681 1.6068905 1.6092075 1.6092075
-:EIG00771: 1.6100634 1.6100634 1.6110934 1.6167297 1.6185066
-:EIG00776: 1.6185066 1.6296935 1.6351620 1.6351620 1.6390655
-:EIG00781: 1.6390655 1.6405223 1.6405829 1.6425369 1.6425369
-:EIG00786: 1.6487628 1.6489352 1.6489352 1.6495195 1.6510242
-:EIG00791: 1.6510242 1.6517261 1.6518895 1.6518895 1.6524445
-:EIG00796: 1.6537541 1.6537541 1.6540941 1.6540941 1.6556579
-
-:EIG00801: 1.6592039 1.6602670 1.6602670 1.6619611 1.6619611
-:EIG00806: 1.6626306 1.6631505 1.6632228 1.6632228 1.6644109
-:EIG00811: 1.6644109 1.6649263 1.6651575 1.6651575 1.6681593
-:EIG00816: 1.6721951 1.6770894 1.6770894 1.6790031 1.6926255
-:EIG00821: 1.6977511 1.6979110 1.6979110 1.6984249 1.6984249
-:EIG00826: 1.6994179 1.6994179 1.7022093 1.7022093 1.7034052
-:EIG00831: 1.7050368 1.7250521 1.7259757 1.7259757 1.7262715
-:EIG00836: 1.7262715 1.7298319 1.7395768 1.7553401 1.7553401
-:EIG00841: 1.7553969 1.7568292 1.7568292 1.7581912 1.7581912
-:EIG00846: 1.7586838 1.7596635 1.7596635 1.7608278 1.7608278
-
-:EIG00851: 1.7614346 1.7632630 1.7690438 1.7690438 1.7712533
-:EIG00856: 1.7721769 1.7721769 1.7750455 1.7761900 1.7761900
-:EIG00861: 1.7810970 1.7864721 1.7870001 1.7875113 1.7875113
-:EIG00866: 1.7875854 1.7875854 1.7885558 1.7891361 1.7891361
-:EIG00871: 1.7892404 1.7892404 1.7899216 1.7904744 1.7904744
-:EIG00876: 1.7945276 1.7945276 1.7957674 1.7957674 1.7966492
-:EIG00881: 1.7979109 1.8012369 1.8013469 1.8013469 1.8078413
-:EIG00886: 1.8123230 1.8293568 1.8293568 1.8296418 1.8300992
-:EIG00891: 1.8300992 1.8336222 1.8377455 1.8377455 1.8383032
-:EIG00896: 1.8395182 1.8395182 1.8450193 1.8450193 1.8456900
-
-:EIG00901: 1.8491785 1.8528421 1.8528421 1.8589864 1.8625967
-:EIG00906: 1.8625967 1.8684806 1.8684806 1.8714062 1.8718553
-:EIG00911: 1.8719862 1.8719862 1.8730730 1.8730730 1.8815694
-:EIG00916: 1.8868476 1.8868476 1.8894588 1.8898427 1.8898427
-:EIG00921: 1.8941730 1.8963345 1.8963345 1.9015264 1.9015264
-:EIG00926: 1.9036368 1.9039881 1.9039917 1.9039917 1.9047804
-:EIG00931: 1.9052432 1.9052432 1.9066568 1.9114983 1.9114983
-:EIG00936: 1.9120512 1.9217489 1.9217489 1.9246009 1.9254217
-:EIG00941: 1.9255084 1.9255084 1.9261079 1.9261079 1.9282346
-:EIG00946: 1.9282346 1.9288287 1.9313145 1.9398153 1.9398153
-
-:EIG00951: 1.9399039 1.9411414 1.9411414 1.9447384 1.9447384
-:EIG00956: 1.9463394 1.9472721 1.9472721 1.9473507 1.9489758
-:EIG00961: 1.9532444 1.9532444 1.9538573 1.9543143 1.9543143
-:EIG00966: 1.9562166 1.9562166 1.9563204 1.9574352 1.9578199
-:EIG00971: 1.9578199 1.9578244 1.9614223 1.9633078 1.9642547
-:EIG00976: 1.9642547 1.9656211 1.9666031 1.9666031 1.9682513
-:EIG00981: 1.9685024 1.9685024 1.9693089 1.9703339 1.9703339
-:EIG00986: 1.9705973 1.9713846 1.9713846 1.9741519 1.9741519
-:EIG00991: 1.9750904 1.9750904 1.9769351 1.9769351 1.9773927
-:EIG00996: 1.9819520 1.9823065 1.9890277 1.9890277 1.9922970
-
-:EIG01001: 1.9965986 1.9965986 1.9982354 1.9982354 2.0089845
-:EIG01006: 2.0089845 2.0094229 2.0097840 2.0184133 2.0221515
-:EIG01011: 2.0221515 2.0231103 2.0233808 2.0235361 2.0235361
-:EIG01016: 2.0240876 2.0250546 2.0250546 2.0268699 2.0268699
-:EIG01021: 2.0358231 2.0450343 2.0450343 2.0465815 2.0475922
-:EIG01026: 2.0475922 2.0476704 2.0482066 2.0487892 2.0488293
-:EIG01031: 2.0488293 2.0511669 2.0511669 2.0521100 2.0530930
-:EIG01036: 2.0530930 2.0549036 2.0549036 2.0583328 2.0583328
-:EIG01041: 2.0595966 2.0617974 2.0619471 2.0619471 2.0631311
-:EIG01046: 2.0631311 2.0645281 2.0646289 2.0656790 2.0656790
-
-:EIG01051: 2.0723436 2.0728265 2.0728265 2.0745347 2.0745347
-:EIG01056: 2.0747080 2.0928289 2.0938248 2.0938248 2.0974898
-:EIG01061: 2.0997164 2.0997164 2.1065889 2.1088939 2.1088939
-:EIG01066: 2.1099118 2.1107122 2.1107122 2.1107854 2.1113246
-:EIG01071: 2.1119690 2.1119690 2.1161875 2.1161875 2.1169313
-:EIG01076: 2.1170754 2.1170754 2.1178375 2.1178375 2.1181183
-:EIG01081: 2.1219101 2.1222099 2.1222099 2.1229209 2.1229209
-:EIG01086: 2.1236764 2.1280704 2.1402893 2.1402893 2.1508143
-:EIG01091: 2.1508143 2.1511736 2.1520208 2.1520208 2.1536111
-:EIG01096: 2.1539928 2.1541002 2.1569993 2.1569993 2.1599869
-
-:EIG01101: 2.1602167 2.1602167 2.1624777 2.1624777 2.1628705
-:EIG01106: 2.1628705 2.1634395 2.1635395 2.1635395 2.1635761
-:EIG01111: 2.1638657 2.1652522 2.1652522 2.1658435 2.1658435
-:EIG01116: 2.1705992 2.1706760 2.1707089 2.1707228 2.1707228
-:EIG01121: 2.1723668 2.1723668 2.1759333 2.1766418 2.1766418
-:EIG01126: 2.1820743 2.1846024 2.1846857 2.1846857 2.1859099
-:EIG01131: 2.1862429 2.1865070 2.1865070 2.1868916 2.1868916
-:EIG01136: 2.1875789 2.1875789 2.1882015 2.1882015 2.1905904
-:EIG01141: 2.1912489 2.1931808 2.1931808 2.1985562 2.2001876
-:EIG01146: 2.2007847 2.2007847 2.2023210 2.2023210 2.2029245
-
-:EIG01151: 2.2069695 2.2083208 2.2083208 2.2088349 2.2089341
-:EIG01156: 2.2089341 2.2091184 2.2091184 2.2103006 2.2103006
-:EIG01161: 2.2103658 2.2113744 2.2118735 2.2119315 2.2119315
-:EIG01166: 2.2128366 2.2140474 2.2140474 2.2150833 2.2170781
-:EIG01171: 2.2170781 2.2175076 2.2187636 2.2187636 2.2204959
-:EIG01176: 2.2204959 2.2205446 2.2210946 2.2210946 2.2216181
-:EIG01181: 2.2221399 2.2221399 2.2226574 2.2226574 2.2235840
-:EIG01186: 2.2250838 2.2255177 2.2255177 2.2289472 2.2314271
-:EIG01191: 2.2430221 2.2432725 2.2432725 2.2440379 2.2440379
-:EIG01196: 2.2445735 2.2446252 2.2446252 2.2494978 2.2494978
-
-:EIG01201: 2.2503432 2.2528512 2.2528512 2.2544631 2.2562817
-:EIG01206: 2.2562817 2.2572141 2.2578654 2.2607159 2.2607159
-:EIG01211: 2.2723412 2.2723412 2.2723536 2.2746207 2.2746207
-:EIG01216: 2.2750753 2.2936961 2.3054723 2.3054723 2.3068655
-:EIG01221: 2.3106016 2.3106016 2.3373526 2.3411923 2.3411923
-:EIG01226: 2.3437318 2.3437318 2.3443232 2.3470350 2.3484724
-:EIG01231: 2.3494684 2.3494684 2.3516055 2.3516055 2.3520559
-:EIG01236: 2.3545778 2.3559905 2.3559905 2.3567556 2.3567556
-:EIG01241: 2.3606324 2.3796065 2.3796065 2.3797153 2.3812671
-:EIG01246: 2.3812671 2.3872511 2.3948024 2.3948024 2.3951815
-
-:EIG01251: 2.3959019 2.3959019 2.3969407 2.3969407 2.3986098
-:EIG01256: 2.3991467 2.3991467 2.3991864 2.3996218 2.4001149
-:EIG01261: 2.4004155 2.4004155 2.4022139 2.4022139 2.4049788
-:EIG01266: 2.4049788 2.4098396 2.4101286 2.4101286 2.4127528
-:EIG01271: 2.4130445 2.4130445 2.4138154 2.4139277 2.4139277
-:EIG01276: 2.4146032 2.4161575 2.4161575 2.4173306 2.4180389
-:EIG01281: 2.4180389 2.4181885 2.4189959 2.4189959 2.4201289
-:EIG01286: 2.4201289 2.4202271 2.4211504 2.4211504 2.4218726
-:EIG01291: 2.4218726 2.4230134 2.4243913 2.4281754 2.4281754
-:EIG01296: 2.4323730 2.4361944 2.4405596 2.4410366 2.4410366
-
-:EIG01301: 2.4414873 2.4426819 2.4426819 2.4429357 2.4429357
-:EIG01306: 2.4438404 2.4438404 2.4454540 2.4511262 2.4511262
-:EIG01311: 2.4526498 2.4526498 2.4526599 2.4544658 2.4564780
-:EIG01316: 2.4564780 2.4608248 2.4621048 2.4623498 2.4623498
-:EIG01321: 2.4667971 2.4680749 2.4680749 2.4692781 2.4692781
-:EIG01326: 2.4697719 2.4716437 2.4716437 2.4730198 2.4730198
-:EIG01331: 2.4733008 2.4760447 2.4760447 2.4780806 2.4807669
-:EIG01336: 2.4834315 2.4834315 2.4844551 2.4889595 2.4909958
-:EIG01341: 2.4909958 2.4913818 2.4913818 2.4973688
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454616 -0.398680 2.00000000
-:BAN00090: 90 -0.437236 -0.396620 2.00000000
-:BAN00091: 91 -0.433228 -0.390699 2.00000000
-:BAN00092: 92 -0.395519 -0.369449 2.00000000
-:BAN00093: 93 -0.382850 -0.307312 2.00000000
-:BAN00094: 94 -0.382358 -0.307312 2.00000000
-:BAN00095: 95 -0.375688 -0.307002 2.00000000
-:BAN00096: 96 -0.339915 -0.299657 2.00000000
-:BAN00097: 97 -0.305550 -0.268281 2.00000000
-:BAN00098: 98 -0.221556 -0.204984 1.89890246
-:BAN00099: 99 -0.205498 -0.193718 0.10109754
-:BAN00100: 100 -0.197905 -0.193718 0.00000000
-:BAN00101: 101 -0.156175 -0.099839 0.00000000
-:BAN00102: 102 -0.099176 -0.071401 0.00000000
-:BAN00103: 103 -0.098295 -0.058371 0.00000000
-:BAN00104: 104 -0.090549 -0.042745 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2054545244
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.828278
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1463 0.0208 0.0030 0.3751 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1747 1.1463 -0.6430 0.0208 -0.8143 0.0030 -0.8275
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.44858 -5.09981 4.65123 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970063
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2797 1.2893 -0.7359 0.0303 -0.7444 0.0043 -0.8339
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53482 -0.50903 -2.55038 4.08519 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970749
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6458 1.2903 0.0300 0.0041 0.4593 0.4829 0.3481 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6458 -1.2752 1.2903 -0.7285 0.0300 -0.7634 0.0041 -0.8565
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48173 -0.12216 -2.64812 4.12985 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981004
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3435 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2715 1.3000 -0.7235 0.0305 -0.7558 0.0042 -0.8505
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21197 -0.19362 -2.30312 4.51511 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980875
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3002 0.0306 0.0042 0.3447 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2706 1.3002 -0.7219 0.0306 -0.7566 0.0042 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46510 -2.13421 -2.33090 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.991990
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3105 0.0309 0.0043 0.3604 0.4671 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2660 1.3105 -0.7130 0.0309 -0.7646 0.0043 -0.8538
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83966 -1.51867 -2.32100 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987327
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4810 0.4810 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2760 1.3056 -0.7276 0.0308 -0.7622 0.0043 -0.8515
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61854 -2.31691 -2.30163 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.981905
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2653 1.3002 -0.7180 0.0308 -0.7435 0.0043 -0.8411
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.73116 -2.29579 -2.43535 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.982824
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3022 0.0307 0.0042 0.3445 0.4800 0.4776 0.0093 0.0052 0.0025 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2708 1.3022 -0.7214 0.0307 -0.7569 0.0042 -0.8524
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49809 -2.31554 -2.18253 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983652
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3420 0.4800 0.4801 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2703 1.3025 -0.7220 0.0307 -0.7543 0.0043 -0.8493
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.63148 -2.31098 -2.32049 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982616
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3008 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2627 1.3008 -0.7150 0.0307 -0.7420 0.0043 -0.8400
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71310 -2.32288 -2.39023 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984637
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3041 0.0307 0.0042 0.4789 0.4793 0.3461 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2652 1.3041 -0.7149 0.0307 -0.7520 0.0042 -0.8474
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21696 -0.05240 -2.24190 4.45883 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986127
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3512 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2587 1.3071 -0.7058 0.0307 -0.7474 0.0042 -0.8438
-:VZZ013: EFG INSIDE SPHERE 13 = 4.248004 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000001
-
-:SUM : SUM OF EIGENVALUES = -172.826760056
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 165.708070118 0.000000000 0.000000000 165.708070118
-
-:1S 001: 1S -19.800782727 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.124590222 1.805279641 21.047310456 0.000000000
-
-:1S 002: 1S -19.739324836 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.694955771 -35.437214410 -4.281787288 0.000000000
-
-:1S 003: 1S -19.734446590 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.963619523 -1.213089203 13.910826171 0.000000000
-
-:1S 004: 1S -19.721037837 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.042158866 0.000000000 0.000000000 -5.042158866
-
-:1S 005: 1S -19.719350418 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.689549968 0.000000000 0.000000000 -13.689549968
-
-:1S 006: 1S -19.704416385 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.055556324 0.000000000 0.000000000 1.055556324
-
-:1S 007: 1S -19.720235051 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 5.866520594 0.000000000 0.000000000 5.866520594
-
-:1S 008: 1S -19.714017264 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.635039740 0.000000000 0.000000000 -6.635039740
-
-:1S 009: 1S -19.717397657 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.475261109 0.000000000 0.000000000 -0.475261109
-
-:1S 010: 1S -19.717620297 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.387213280 0.000000000 0.000000000 -4.387213280
-
-:1S 011: 1S -19.711121260 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.467960885 -3.413108632 -4.271918271 0.000000000
-
-:1S 012: 1S -19.709752695 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700230842 Ry
-:CINT Core integral, Spin Up atom 1 1.99975927
-:CINT Core integral, Spin Up atom 2 1.99975450
-:CINT Core integral, Spin Up atom 3 1.99975443
-:CINT Core integral, Spin Up atom 4 1.99975406
-:CINT Core integral, Spin Up atom 5 1.99975403
-:CINT Core integral, Spin Up atom 6 1.99975354
-:CINT Core integral, Spin Up atom 7 1.99975383
-:CINT Core integral, Spin Up atom 8 1.99975402
-:CINT Core integral, Spin Up atom 9 1.99975395
-:CINT Core integral, Spin Up atom 10 1.99975396
-:CINT Core integral, Spin Up atom 11 1.99975399
-:CINT Core integral, Spin Up atom 12 1.99975386
-:CINT Core integral, Spin Up atom 13 1.99975380
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778511 0.000000 122.809240 127.587751
-:RTO002: 2 4.611232 0.000000 122.764123 127.375356
-:RTO003: 3 4.610439 0.000000 122.762744 127.373183
-:RTO004: 4 4.607472 0.000000 122.758002 127.365474
-:RTO005: 5 4.605552 0.000000 122.757740 127.363292
-:RTO006: 6 4.605913 0.000000 122.750941 127.356854
-:RTO007: 7 4.610194 0.000000 122.754709 127.364903
-:RTO008: 8 4.610484 0.000000 122.757481 127.367966
-:RTO009: 9 4.603987 0.000000 122.756687 127.360674
-:RTO010: 10 4.608070 0.000000 122.756662 127.364732
-:RTO011: 11 4.610091 0.000000 122.757173 127.367264
-:RTO012: 12 4.601566 0.000000 122.755727 127.357293
-:RTO013: 13 4.590443 0.000000 122.755808 127.346250
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4167606
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8280370
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698181
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705032
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807573
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9806283
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9917439
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9870809
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9816592
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9825770
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834073
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9823692
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9843906
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9858802
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98796
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4254967
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8222911
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9694751
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704613
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9809235
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9814318
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9932115
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873367
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820869
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9836102
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836295
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826298
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9855949
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870917
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0067962
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016963
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0016137
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0017677
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0019545
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0025255
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0018235
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0018868
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0021538
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0018109
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0018207
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0023105
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0022233
-
-:DIS : CHARGE DISTANCE ( 0.0067962 for atom 1 spin 1) 0.0022218
-:BIG check (qbig,qrms,qtot) 0.227D-02 0.178D-02 0.222D-02
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 11 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70057 DISTAN 1.304E-01 %
-:CHARG: CLM CHARGE /ATOM 10.34000 DISTAN 4.382E-02 %
- Step History
- 1 1.2387E-01 5.0219E-01 7.5121E-01 1.0000E+00
- 2 1.7255E-01 6.9242E-01 8.6930E-01 1.0000E+00
- 3 1.9692E-01 3.8150E-01 7.6174E-01 1.0000E+00
- 4 2.0000E-01 4.8849E-01 3.7869E-01 1.0000E+00
- 5 2.0000E-01 4.8080E-01 3.4223E-01 1.0000E+00
- 6 2.0000E-01 1.4427E+00 4.3877E-01 1.0000E+00
- 7 2.0000E-01 5.7253E-01 3.2936E-01 1.0000E+00
- 8 2.0000E-01 5.7253E-01 2.5770E-01 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 3
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.845883E+00 0.000000E+00 7.730543E-01 3.545480E+00 6.143747E+00 0.000000E+00
- 2 1.189349E+00 0.000000E+00 7.359089E-01 2.614580E+00 3.579550E+00 0.000000E+00
- 3 4.970610E-01 0.000000E+00 7.465774E-01 1.361090E+00 2.309380E+00 0.000000E+00
- 4 1.724156E-01 0.000000E+00 7.316243E-01 2.805461E-01 4.783722E-01 0.000000E+00
- 5 1.841835E-02 0.000000E+00 3.174942E-01 3.880885E-04 1.292093E-01 0.000000E+00
- 6 9.478466E-03 7.876388E-03 9.292425E-01 1.894321E-02 4.722832E-04 0.000000E+00
- 7 9.478466E-03 -7.876388E-03 2.048773E-01 5.128854E-02 3.140642E-02 0.000000E+00
- 8 8.038750E-05 0.000000E+00 3.033854E-01 1.276842E-01 7.002649E-02 0.000000E+00
-
-:INFO : <Y>/<S> 0.142D+01 0.125D+01
-:INFO : Ratio Explained 2.912E-04
-Expected diagonalization 5.1118E+00 2.5000E-04
-:INFO : Singular value 6.154E+00 Weight 1.000E+00 Projections 2.775E-02 -1.546E-02
-:INFO : Singular value 3.595E+00 Weight 1.000E+00 Projections 1.664E-02 -3.480E-02
-:INFO : Singular value 2.305E+00 Weight 1.000E+00 Projections -1.516E-01 -1.685E-02
-:INFO : Singular value 4.787E-01 Weight 1.000E+00 Projections 1.299E-01 1.831E-03
-:INFO : Singular value 1.318E-01 Weight 1.000E+00 Projections -4.397E-02 5.183E-02
-:INFO : Singular value 6.974E-02 Weight 1.000E+00 Projections -3.596E-02 6.582E-03
-:INFO : Singular value 3.077E-02 Weight 9.999E-01 Projections 1.615E-01 -1.551E-01
-:INFO : Singular value 4.723E-04 Weight 7.811E-01 Projections -6.640E-02 -2.146E-01
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 23.00 1.480E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 25.52 1.366E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.255D+00 0.200D+00 0.739D+00 0.200D+00
-:DIRM : MEMORY 8/8 RESCALE 8.55 RED 0.758 PRED 0.258 NEXT 0.203 COND 3.60E-01
-:INFOA : Angle MSEC to MSR1 Full 1.97
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.453E-02 |PRATT|= 5.241E-02 ANGLE= 31.9 DEGREES
-:DIRQ : |MSR1|= 1.735E-02 |PRATT|= 5.891E-02 ANGLE= 34.0 DEGREES
-:DIR : |MSR1|= 2.263E-02 |PRATT|= 7.885E-02 ANGLE= 33.2 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4259588
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8222865
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9695163
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705868
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9810107
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813840
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9927994
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9874178
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9821270
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834395
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9837564
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9827132
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9854119
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9871163
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22711246
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 28.870 0.000 0.000 -28.870 partial forces
-:FOR002: 2.ATOM 50.751 -50.518 4.862 0.000 partial forces
-:FOR003: 3.ATOM 11.076 -0.171 11.075 0.000 partial forces
-:FOR004: 4.ATOM 6.500 -5.099 -4.030 0.000 partial forces
-:FOR005: 5.ATOM 3.750 0.000 0.000 3.750 partial forces
-:FOR006: 6.ATOM 34.542 0.000 0.000 34.542 partial forces
-:FOR007: 7.ATOM 2.413 0.000 0.000 -2.413 partial forces
-:FOR008: 8.ATOM 8.536 0.000 0.000 -8.536 partial forces
-:FOR009: 9.ATOM 4.818 0.000 0.000 4.818 partial forces
-:FOR010: 10.ATOM 0.883 0.000 0.000 0.883 partial forces
-:FOR011: 11.ATOM 1.540 0.000 0.000 1.540 partial forces
-:FOR012: 12.ATOM 3.540 2.130 2.827 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -14.435 25.002 0.000 partial forces
-:FCA002: 2.ATOM -50.518 4.862 0.000 partial forces
-:FCA003: 3.ATOM -0.171 11.075 0.000 partial forces
-:FCA004: 4.ATOM -5.099 -4.030 0.000 partial forces
-:FCA005: 5.ATOM 1.875 3.248 0.000 partial forces
-:FCA006: 6.ATOM 17.271 29.914 0.000 partial forces
-:FCA007: 7.ATOM -2.413 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.268 -7.392 0.000 partial forces
-:FCA009: 9.ATOM 4.818 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.442 0.765 0.000 partial forces
-:FCA011: 11.ATOM 1.540 0.000 0.000 partial forces
-:FCA012: 12.ATOM 2.130 2.827 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -16.668125182 16.668125182 0.000000000 partial forces
-:FGL002: 2.ATOM -58.332809237 -24.304567152 0.000000000 partial forces
-:FGL003: 3.ATOM -0.197458667 10.976015403 0.000000000 partial forces
-:FGL004: 4.ATOM -5.888363376 -6.974558165 0.000000000 partial forces
-:FGL005: 5.ATOM 2.165291663 4.330583325 0.000000000 partial forces
-:FGL006: 6.ATOM 19.942690042 39.885380084 0.000000000 partial forces
-:FGL007: 7.ATOM -2.786692018 -1.393346009 0.000000000 partial forces
-:FGL008: 8.ATOM -4.928131588 -9.856263175 0.000000000 partial forces
-:FGL009: 9.ATOM 5.562961579 2.781480790 0.000000000 partial forces
-:FGL010: 10.ATOM 0.510004132 1.020008263 0.000000000 partial forces
-:FGL011: 11.ATOM 1.777677040 0.888838520 0.000000000 partial forces
-:FGL012: 12.ATOM 2.459935773 4.056941162 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE013: 13. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11483E+01
-:EFG001: EFG = 4.71136 *10**21 V / m**2
- V20 TOT/SRF= 4.08015 0.18893
- V22 TOT/SRF= 1.26672 -1.00135
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.08896 0.00000 0.00000 -1.08896 0.00000 0.00000
- 0.00000 -3.62240 0.00000 0.00000 -3.62240 0.00000
- 0.00000 0.00000 4.71136 0.00000 0.00000 4.71136
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.53773
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11745E+01
-:EFG002: EFG = 2.22212 *10**21 V / m**2
- V20 TOT/SRF= 1.92442 -1.05179
- V22 TOT/SRF= 0.37039 -0.09768
- V22M TOT/SRF= -0.54061 -0.04417
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74067 -0.54061 0.00000 -0.45573 0.00000 0.00000
- -0.54061 -1.48145 0.00000 0.00000 -1.76639 0.00000
- 0.00000 0.00000 2.22212 0.00000 0.00000 2.22212
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5271 0.0000
- -0.5271 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.8
-
-:ETA002: ASYMM. ETA = 0.58982
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11712E+01
-:EFG003: EFG = 2.31230 *10**21 V / m**2
- V20 TOT/SRF= 2.00251 -1.00501
- V22 TOT/SRF= 0.53949 -0.00501
- V22M TOT/SRF= -0.09198 0.02156
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61666 -0.09198 0.00000 -0.60887 0.00000 0.00000
- -0.09198 -1.69564 0.00000 0.00000 -1.70343 0.00000
- 0.00000 0.00000 2.31230 0.00000 0.00000 2.31230
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0846 0.0000
- -0.0846 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47336
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11651E+01
-:EFG004: EFG = 2.69509 *10**21 V / m**2
- V20 TOT/SRF= 2.33402 -0.99701
- V22 TOT/SRF= 0.03148 -0.01037
- V22M TOT/SRF= -0.18025 -0.00007
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31607 -0.18025 0.00000 -1.16456 0.00000 0.00000
- -0.18025 -1.37903 0.00000 0.00000 -1.53053 0.00000
- 0.00000 0.00000 2.69509 0.00000 0.00000 2.69509
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8405 0.0000
- -0.8405 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.0
-
-:ETA004: ASYMM. ETA = 0.13579
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11640E+01
-:EFG005: EFG = 2.63355 *10**21 V / m**2
- V20 TOT/SRF= -1.21626 0.50187
- V22 TOT/SRF= 1.93134 -0.86166
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63355 0.00000 0.00000 2.63355 0.00000 0.00000
- 0.00000 -1.22913 0.00000 0.00000 -1.22913 0.00000
- 0.00000 0.00000 -1.40442 0.00000 0.00000 -1.40442
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06656
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11578E+01
-:EFG006: EFG = 1.91098 *10**21 V / m**2
- V20 TOT/SRF= -1.16146 0.53887
- V22 TOT/SRF= 1.24041 -0.95175
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.91098 0.00000 0.00000 1.91098 0.00000 0.00000
- 0.00000 -0.56983 0.00000 0.00000 -0.56983 0.00000
- 0.00000 0.00000 -1.34114 0.00000 0.00000 -1.34114
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40362
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11685E+01
-:EFG007: EFG = 2.77324 *10**21 V / m**2
- V20 TOT/SRF= -1.21506 0.48692
- V22 TOT/SRF= 2.07173 -0.88581
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77324 0.00000 0.00000 2.77324 0.00000 0.00000
- 0.00000 -1.37021 0.00000 0.00000 -1.37021 0.00000
- 0.00000 0.00000 -1.40303 0.00000 0.00000 -1.40303
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01183
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11590E+01
-:EFG008: EFG = 2.91036 *10**21 V / m**2
- V20 TOT/SRF= -1.30330 0.50429
- V22 TOT/SRF= 2.15791 -0.84709
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91036 0.00000 0.00000 2.91036 0.00000 0.00000
- 0.00000 -1.40545 0.00000 0.00000 -1.40545 0.00000
- 0.00000 0.00000 -1.50492 0.00000 0.00000 -1.50492
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03418
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11637E+01
-:EFG009: EFG = 2.66304 *10**21 V / m**2
- V20 TOT/SRF= -1.09803 0.50114
- V22 TOT/SRF= 2.02909 -0.86312
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66304 0.00000 0.00000 2.66304 0.00000 0.00000
- 0.00000 -1.39514 0.00000 0.00000 -1.39514 0.00000
- 0.00000 0.00000 -1.26790 0.00000 0.00000 -1.26790
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04778
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11636E+01
-:EFG010: EFG = 2.81040 *10**21 V / m**2
- V20 TOT/SRF= -1.22002 0.49604
- V22 TOT/SRF= 2.10602 -0.85716
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81040 0.00000 0.00000 2.81040 0.00000 0.00000
- 0.00000 -1.40165 0.00000 0.00000 -1.40165 0.00000
- 0.00000 0.00000 -1.40876 0.00000 0.00000 -1.40876
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00253
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11565E+01
-:EFG011: EFG = 2.89701 *10**21 V / m**2
- V20 TOT/SRF= -1.28853 0.48535
- V22 TOT/SRF= 2.15308 -0.85566
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.89701 0.00000 0.00000 2.89701 0.00000 0.00000
- 0.00000 -1.40914 0.00000 0.00000 -1.40914 0.00000
- 0.00000 0.00000 -1.48786 0.00000 0.00000 -1.48786
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02717
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61137 *10**21 V / m**2
- V20 TOT/SRF= 2.26152 -1.00594
- V22 TOT/SRF= 0.02290 0.01012
- V22M TOT/SRF= -0.04226 0.00493
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28278 -0.04226 0.00000 -1.25762 0.00000 0.00000
- -0.04226 -1.32859 0.00000 0.00000 -1.35376 0.00000
- 0.00000 0.00000 2.61137 0.00000 0.00000 2.61137
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5955 0.0000
- -0.5955 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.8
-
-:ETA012: ASYMM. ETA = 0.03682
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11490E+01
-:EFG013: EFG = 2.38196 *10**21 V / m**2
- V20 TOT/SRF= 2.06284 -1.02351
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19098 0.00000 0.00000 -1.19098 0.00000 0.00000
- 0.00000 -1.19098 0.00000 0.00000 -1.19098 0.00000
- 0.00000 0.00000 2.38196 0.00000 0.00000 2.38196
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 184.657860099 0.000000000 0.000000000 -184.657860099
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 54.519201517 -52.327453370 -15.302972191 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 37.631104199 34.612518687 14.767313682 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.342387338 -4.138662987 -16.841314298 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 8.973377773 0.000000000 0.000000000 8.973377773
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 47.558238020 0.000000000 0.000000000 47.558238020
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 3.974349166 0.000000000 0.000000000 -3.974349166
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.367290072 0.000000000 0.000000000 -15.367290072
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.160451277 0.000000000 0.000000000 11.160451277
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 0.973581792 0.000000000 0.000000000 0.973581792
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.332015934 0.000000000 0.000000000 6.332015934
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.618959763 4.995837148 7.023395090 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8704888E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8704888E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7895071E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7895071E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7892437E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7892437E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7853440E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7853440E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7880609E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7880609E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8132744E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8132744E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7879784E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7879784E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7871373E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7871373E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7899091E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7899091E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7876169E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7876169E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7874247E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7874247E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7941832E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7941832E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7963956E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7963956E-03
-:DEN : DENSITY INTEGRAL = -1608.30346214 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69320 0.12964
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83268 -2.69320 -1.13948 v5,v5c,v5x -0.01741 0.12964 -0.14705
-:VZERY:v0,v0c,v0x -0.17544 0.00000 -0.17544 v5,v5c,v5x -0.17544 0.00000 -0.17544
-:VZERX:v0,v0c,v0x -0.27570 -0.08308 -0.19262 v5,v5c,v5x -0.12014 0.04151 -0.16165
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2650
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2700
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2650
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4055
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6640651 -1.6008518 -1.6008518 -1.5963251 -1.5963251
-:EIG00006: -1.5954121 -1.5626458 -1.4622248 -1.4614256 -1.4614256
-:EIG00011: -1.4549004 -1.4549004 -1.4311714 -1.3945054 -1.3945054
-:EIG00016: -1.3930619 -1.3865371 -1.3865371 -1.3280254 -1.2341222
-:EIG00021: -1.2325835 -1.2325835 -1.2289147 -1.2289147 -1.1863865
-:EIG00026: -1.1570912 -1.1568634 -1.1568634 -1.1368332 -1.1368332
-:EIG00031: -1.0987582 -1.0577998 -1.0566949 -1.0566949 -1.0361385
-:EIG00036: -1.0361385 -0.9587574 -0.8802241 -0.8802241 -0.8800996
-:EIG00041: -0.8736973 -0.8736973 -0.8671802 -0.8655584 -0.8629584
-:EIG00046: -0.8629584 -0.8280423 -0.8280423 -0.7738630 -0.7623057
-
-:EIG00051: -0.7584450 -0.7565439 -0.7565439 -0.7291862 -0.7291862
-:EIG00056: -0.7129195 -0.6841883 -0.6841883 -0.6804824 -0.6804824
-:EIG00061: -0.6803444 -0.6694474 -0.6685332 -0.6685332 -0.6651924
-:EIG00066: -0.6651924 -0.6651141 -0.6648252 -0.6623418 -0.6623418
-:EIG00071: -0.6464101 -0.5837534 -0.5837534 -0.5423994 -0.5358505
-:EIG00076: -0.5358505 -0.5321341 -0.5254680 -0.5243598 -0.5243598
-:EIG00081: -0.5215323 -0.5215323 -0.5105836 -0.4977343 -0.4564787
-:EIG00086: -0.4564787 -0.4561851 -0.4546588 -0.4546588 -0.4332979
-:EIG00091: -0.4332979 -0.3954254 -0.3073855 -0.3073855 -0.3070507
-:EIG00096: -0.3055661 -0.3055661 -0.2207306 -0.1920580 -0.1920580
-
-:EIG00101: -0.0998862 -0.0984321 -0.0984321 -0.0905000 -0.0905000
-:EIG00106: -0.0371932 0.0422432 0.0422432 0.0469735 0.0490122
-:EIG00111: 0.0527759 0.0527759 0.1019879 0.1091742 0.1094385
-:EIG00116: 0.1411033 0.1411568 0.1411568 0.1441869 0.1441869
-:EIG00121: 0.1536397 0.1724899 0.1794505 0.1794505 0.1858509
-:EIG00126: 0.1858509 0.1886102 0.1977295 0.1983684 0.1983684
-:EIG00131: 0.2001601 0.2001601 0.2012027 0.2038711 0.2063672
-:EIG00136: 0.2063672 0.2072112 0.2072112 0.2088006 0.2134307
-:EIG00141: 0.2821277 0.2825712 0.2842980 0.2842980 0.2852010
-:EIG00146: 0.2852010 0.3067532 0.3077826 0.3077826 0.3100823
-
-:EIG00151: 0.3100823 0.3130825 0.3254377 0.3308206 0.3314444
-:EIG00156: 0.3314444 0.3333056 0.3333056 0.3384531 0.3394941
-:EIG00161: 0.3394941 0.3403398 0.3433588 0.3468824 0.3468824
-:EIG00166: 0.3671723 0.3869429 0.3893535 0.3894550 0.3894550
-:EIG00171: 0.3896231 0.3896231 0.3928327 0.3995035 0.3995035
-:EIG00176: 0.4008888 0.4008888 0.4012481 0.4027309 0.4061434
-:EIG00181: 0.4061434 0.4067311 0.4102004 0.4102004 0.4248957
-:EIG00186: 0.4263858 0.4263858 0.4282045 0.4282045 0.4287062
-:EIG00191: 0.4341723 0.4341723 0.4346628 0.4346628 0.4348968
-:EIG00196: 0.4391361 0.4421268 0.4505242 0.4505242 0.4620600
-
-:EIG00201: 0.4620600 0.4657242 0.4657259 0.4657259 0.4730454
-:EIG00206: 0.4730454 0.4737145 0.4737145 0.4743730 0.4744329
-:EIG00211: 0.4810971 0.4822304 0.4822304 0.4850471 0.4850471
-:EIG00216: 0.4875845 0.4875845 0.4876010 0.4880002 0.4880002
-:EIG00221: 0.4882782 0.4886186 0.4960676 0.4974956 0.4974956
-:EIG00226: 0.4990117 0.4990515 0.4990515 0.5004339 0.5004339
-:EIG00231: 0.5019229 0.5023902 0.5023902 0.5064584 0.5572323
-:EIG00236: 0.5690600 0.5712859 0.5712859 0.5717847 0.5719291
-:EIG00241: 0.5719291 0.5942142 0.5968895 0.5973007 0.5973007
-:EIG00246: 0.5987867 0.5987867 0.5999194 0.6015678 0.6015678
-
-:EIG00251: 0.6053493 0.6053493 0.6058900 0.6068712 0.6072578
-:EIG00256: 0.6188809 0.6188809 0.6194021 0.6194069 0.6194345
-:EIG00261: 0.6194345 0.6243239 0.6268196 0.6268196 0.6308726
-:EIG00266: 0.6314531 0.6314531 0.6328129 0.6359099 0.6359099
-:EIG00271: 0.6465814 0.6475699 0.6475699 0.6507026 0.6507026
-:EIG00276: 0.6511224 0.6522995 0.6522995 0.6666313 0.6745851
-:EIG00281: 0.6745851 0.6748064 0.6748064 0.6757436 0.6757805
-:EIG00286: 0.6821657 0.6871516 0.6871516 0.6882986 0.6882986
-:EIG00291: 0.6891315 0.6897919 0.6897919 0.6922705 0.6936739
-:EIG00296: 0.6936739 0.6957607 0.7003019 0.7003568 0.7010411
-
-:EIG00301: 0.7013143 0.7013143 0.7023869 0.7023869 0.7061073
-:EIG00306: 0.7122244 0.7132980 0.7132980 0.7145923 0.7147168
-:EIG00311: 0.7147168 0.7175171 0.7175171 0.7179810 0.7183663
-:EIG00316: 0.7183663 0.7188268 0.7188268 0.7246173 0.7670736
-:EIG00321: 0.7675122 0.7675122 0.7687600 0.7688555 0.7688555
-:EIG00326: 0.7748858 0.7752525 0.7768750 0.7768750 0.7781163
-:EIG00331: 0.7781163 0.7784550 0.7844438 0.7867043 0.7877113
-:EIG00336: 0.7877113 0.7879476 0.7879476 0.7887928 0.7887928
-:EIG00341: 0.7892267 0.7894854 0.7896713 0.7896713 0.8001416
-:EIG00346: 0.8077550 0.8085635 0.8085635 0.8088049 0.8088049
-
-:EIG00351: 0.8097071 0.8097071 0.8098292 0.8101032 0.8110097
-:EIG00356: 0.8110097 0.8144899 0.8144899 0.8368383 0.8549732
-:EIG00361: 0.8590595 0.8590595 0.8626635 0.8626635 0.8631205
-:EIG00366: 0.8634901 0.8635465 0.8635465 0.8651889 0.8651889
-:EIG00371: 0.8692006 0.8692006 0.8694827 0.8720207 0.8758371
-:EIG00376: 0.8758371 0.8771390 0.8771390 0.8779818 0.8780711
-:EIG00381: 0.8784374 0.8799418 0.8804601 0.8804601 0.8821484
-:EIG00386: 0.8825931 0.8825931 0.9019443 0.9019443 0.9029614
-:EIG00391: 0.9029614 0.9030832 0.9030832 0.9037167 0.9037474
-:EIG00396: 0.9048982 0.9053034 0.9053034 0.9071830 0.9077683
-
-:EIG00401: 0.9085648 0.9085648 0.9110285 0.9110285 0.9115193
-:EIG00406: 0.9210766 0.9210766 0.9224720 0.9276964 0.9276964
-:EIG00411: 0.9281974 0.9292557 0.9292557 0.9514856 0.9575817
-:EIG00416: 0.9575817 0.9583707 0.9583987 0.9587937 0.9587937
-:EIG00421: 0.9604843 0.9604843 0.9632945 0.9699303 0.9699303
-:EIG00426: 0.9802983 0.9803422 0.9803422 0.9807117 0.9834856
-:EIG00431: 0.9834856 0.9939772 0.9954870 0.9964034 0.9964034
-:EIG00436: 0.9964049 0.9974599 0.9974599 0.9981689 0.9992916
-:EIG00441: 0.9992916 1.0017259 1.0017259 1.0043737 1.0116374
-:EIG00446: 1.0116374 1.0117027 1.0136158 1.0136158 1.0164489
-
-:EIG00451: 1.0221998 1.0221998 1.0241433 1.0271707 1.0324568
-:EIG00456: 1.0324568 1.0330717 1.0330717 1.0348872 1.0350140
-:EIG00461: 1.0350140 1.0367962 1.0369367 1.0407821 1.0407821
-:EIG00466: 1.0464679 1.0464679 1.0498045 1.0580789 1.0613102
-:EIG00471: 1.0613102 1.0613384 1.0625521 1.0625521 1.0643923
-:EIG00476: 1.0643923 1.0644079 1.0714173 1.0714173 1.0807887
-:EIG00481: 1.0976851 1.1298364 1.1299843 1.1299843 1.1340954
-:EIG00486: 1.1340954 1.1496536 1.1527962 1.1527962 1.1559746
-:EIG00491: 1.1565342 1.1565342 1.1574687 1.1583967 1.1583967
-:EIG00496: 1.1595291 1.1595291 1.1664302 1.1756520 1.1823215
-
-:EIG00501: 1.1839128 1.1839128 1.1846153 1.1849589 1.1849589
-:EIG00506: 1.1889015 1.1940140 1.1996010 1.1996010 1.2012630
-:EIG00511: 1.2039297 1.2039297 1.2083054 1.2083054 1.2094818
-:EIG00516: 1.2094818 1.2094926 1.2120746 1.2125232 1.2133449
-:EIG00521: 1.2133449 1.2147502 1.2149035 1.2149035 1.2152146
-:EIG00526: 1.2152146 1.2166091 1.2166091 1.2187521 1.2233538
-:EIG00531: 1.2233538 1.2238114 1.2242881 1.2273578 1.2274889
-:EIG00536: 1.2274889 1.2288444 1.2288444 1.2311959 1.2379688
-:EIG00541: 1.2379688 1.2392176 1.2402582 1.2404944 1.2406424
-:EIG00546: 1.2406424 1.2411507 1.2411507 1.2413432 1.2413432
-
-:EIG00551: 1.2417787 1.2431633 1.2434499 1.2434499 1.2510057
-:EIG00556: 1.2510057 1.2545654 1.2588001 1.2713595 1.2713595
-:EIG00561: 1.2730149 1.2741364 1.2741364 1.2774344 1.2780654
-:EIG00566: 1.2780654 1.2800472 1.2809468 1.2809468 1.2822675
-:EIG00571: 1.2948012 1.2959861 1.2970302 1.2970302 1.2996870
-:EIG00576: 1.2996870 1.3018060 1.3018060 1.3039664 1.3155481
-:EIG00581: 1.3160351 1.3160351 1.3171333 1.3196986 1.3196986
-:EIG00586: 1.3227609 1.3227609 1.3243373 1.3243373 1.3249997
-:EIG00591: 1.3265412 1.3270876 1.3270876 1.3314559 1.3344385
-:EIG00596: 1.3362020 1.3362020 1.3477729 1.3481496 1.3482101
-
-:EIG00601: 1.3482101 1.3489128 1.3489128 1.3496116 1.3496116
-:EIG00606: 1.3501018 1.3501018 1.3508748 1.3508748 1.3511887
-:EIG00611: 1.3585370 1.3585370 1.3591985 1.3605551 1.3625013
-:EIG00616: 1.3625013 1.3633625 1.3647255 1.3708713 1.3708713
-:EIG00621: 1.3709915 1.3721127 1.3721127 1.3730541 1.3730541
-:EIG00626: 1.3741067 1.3758746 1.3758746 1.3772134 1.3773561
-:EIG00631: 1.3781374 1.3781374 1.3791604 1.3819595 1.3819595
-:EIG00636: 1.3820090 1.3841303 1.3841303 1.3842481 1.3842481
-:EIG00641: 1.3846140 1.3849848 1.3850419 1.3850419 1.3905486
-:EIG00646: 1.3966724 1.3966724 1.3974809 1.4168194 1.4172418
-
-:EIG00651: 1.4172418 1.4174265 1.4203170 1.4266381 1.4266381
-:EIG00656: 1.4275472 1.4275472 1.4322476 1.4322476 1.4328105
-:EIG00661: 1.4346892 1.4346892 1.4353302 1.4353302 1.4356066
-:EIG00666: 1.4370893 1.4373762 1.4422565 1.4446661 1.4446661
-:EIG00671: 1.4477665 1.4510424 1.4510424 1.4513118 1.4513118
-:EIG00676: 1.4532739 1.4532739 1.4536752 1.4620159 1.4620159
-:EIG00681: 1.4628690 1.4652359 1.4698714 1.4698714 1.4721977
-:EIG00686: 1.4736119 1.4736119 1.4738506 1.4738506 1.4741633
-:EIG00691: 1.4756594 1.4798693 1.4798693 1.4806202 1.4904634
-:EIG00696: 1.4906853 1.4906853 1.4926783 1.4926783 1.4966029
-
-:EIG00701: 1.4966029 1.4966079 1.4988462 1.5023532 1.5023532
-:EIG00706: 1.5043983 1.5043983 1.5045466 1.5051222 1.5056498
-:EIG00711: 1.5056498 1.5067952 1.5067952 1.5068254 1.5070814
-:EIG00716: 1.5070814 1.5073508 1.5246875 1.5246875 1.5258695
-:EIG00721: 1.5258695 1.5259214 1.5260252 1.5278441 1.5278441
-:EIG00726: 1.5302231 1.5417158 1.5417158 1.5426708 1.5475339
-:EIG00731: 1.5549699 1.5549699 1.5551601 1.5564298 1.5564298
-:EIG00736: 1.5584703 1.5592398 1.5693922 1.5693922 1.5727075
-:EIG00741: 1.5727075 1.5750030 1.5750030 1.5763172 1.5772216
-:EIG00746: 1.5772216 1.5774021 1.5776921 1.5776921 1.5778218
-
-:EIG00751: 1.5821568 1.5831913 1.5843766 1.5843766 1.5846457
-:EIG00756: 1.5861530 1.5861530 1.5888784 1.5966236 1.6007313
-:EIG00761: 1.6007313 1.6039344 1.6041006 1.6041006 1.6052505
-:EIG00766: 1.6052505 1.6053326 1.6067665 1.6090348 1.6090348
-:EIG00771: 1.6099972 1.6099972 1.6108964 1.6166462 1.6182783
-:EIG00776: 1.6182783 1.6295713 1.6350962 1.6350962 1.6387960
-:EIG00781: 1.6387960 1.6401121 1.6403139 1.6420662 1.6420662
-:EIG00786: 1.6484579 1.6485374 1.6485374 1.6493050 1.6507333
-:EIG00791: 1.6507333 1.6513852 1.6516365 1.6516365 1.6523168
-:EIG00796: 1.6532677 1.6532677 1.6539415 1.6539415 1.6552236
-
-:EIG00801: 1.6590530 1.6600768 1.6600768 1.6615108 1.6615108
-:EIG00806: 1.6623590 1.6628264 1.6628264 1.6630122 1.6641913
-:EIG00811: 1.6641913 1.6647546 1.6648606 1.6648606 1.6680491
-:EIG00816: 1.6720816 1.6768884 1.6768884 1.6790104 1.6925953
-:EIG00821: 1.6968845 1.6975740 1.6975740 1.6979087 1.6979087
-:EIG00826: 1.6990562 1.6990562 1.7020040 1.7020040 1.7034142
-:EIG00831: 1.7044090 1.7245004 1.7256225 1.7256225 1.7259383
-:EIG00836: 1.7259383 1.7300133 1.7391522 1.7551463 1.7553515
-:EIG00841: 1.7553515 1.7564071 1.7564071 1.7581528 1.7581528
-:EIG00846: 1.7583114 1.7596239 1.7596239 1.7605786 1.7605786
-
-:EIG00851: 1.7611048 1.7634091 1.7687566 1.7687566 1.7710189
-:EIG00856: 1.7718836 1.7718836 1.7746969 1.7759857 1.7759857
-:EIG00861: 1.7807632 1.7862820 1.7868030 1.7871175 1.7871175
-:EIG00866: 1.7871898 1.7871898 1.7880953 1.7889175 1.7889175
-:EIG00871: 1.7890547 1.7890547 1.7893487 1.7903537 1.7903537
-:EIG00876: 1.7943135 1.7943135 1.7954488 1.7954488 1.7966160
-:EIG00881: 1.7976550 1.8014158 1.8014445 1.8014445 1.8077234
-:EIG00886: 1.8122779 1.8290390 1.8290390 1.8291226 1.8297700
-:EIG00891: 1.8297700 1.8333305 1.8374772 1.8374772 1.8380593
-:EIG00896: 1.8394475 1.8394475 1.8448568 1.8448568 1.8455291
-
-:EIG00901: 1.8491922 1.8528631 1.8528631 1.8585664 1.8624617
-:EIG00906: 1.8624617 1.8683099 1.8683099 1.8710861 1.8716325
-:EIG00911: 1.8717731 1.8717731 1.8728656 1.8728656 1.8815612
-:EIG00916: 1.8867821 1.8867821 1.8894314 1.8897773 1.8897773
-:EIG00921: 1.8936868 1.8960143 1.8960143 1.9015266 1.9015266
-:EIG00926: 1.9032658 1.9039021 1.9039021 1.9040076 1.9040110
-:EIG00931: 1.9040110 1.9049294 1.9065844 1.9107915 1.9107915
-:EIG00936: 1.9112706 1.9216127 1.9216127 1.9244065 1.9251652
-:EIG00941: 1.9253157 1.9253157 1.9258599 1.9258599 1.9282011
-:EIG00946: 1.9282011 1.9286229 1.9313323 1.9396536 1.9396536
-
-:EIG00951: 1.9397096 1.9410459 1.9410459 1.9446482 1.9446482
-:EIG00956: 1.9461019 1.9472496 1.9472496 1.9474152 1.9489069
-:EIG00961: 1.9527838 1.9527838 1.9536114 1.9536707 1.9536707
-:EIG00966: 1.9559219 1.9560171 1.9560171 1.9572543 1.9576634
-:EIG00971: 1.9576685 1.9576685 1.9607867 1.9627721 1.9637203
-:EIG00976: 1.9637203 1.9653055 1.9660661 1.9660661 1.9677102
-:EIG00981: 1.9680732 1.9680732 1.9691527 1.9700249 1.9700249
-:EIG00986: 1.9704603 1.9710779 1.9710779 1.9741345 1.9741345
-:EIG00991: 1.9744761 1.9744761 1.9764459 1.9764459 1.9768409
-:EIG00996: 1.9816088 1.9820384 1.9889238 1.9889238 1.9922561
-
-:EIG01001: 1.9964478 1.9964478 1.9979906 1.9979906 2.0090240
-:EIG01006: 2.0090240 2.0091371 2.0097824 2.0181066 2.0215561
-:EIG01011: 2.0215561 2.0225962 2.0227052 2.0232510 2.0234329
-:EIG01016: 2.0234329 2.0246435 2.0246435 2.0264573 2.0264573
-:EIG01021: 2.0351525 2.0450566 2.0450566 2.0464647 2.0475979
-:EIG01026: 2.0476275 2.0476275 2.0481496 2.0486951 2.0487559
-:EIG01031: 2.0487559 2.0509144 2.0509144 2.0517234 2.0530799
-:EIG01036: 2.0530799 2.0546301 2.0546301 2.0584073 2.0584073
-:EIG01041: 2.0592921 2.0611843 2.0617051 2.0617051 2.0624826
-:EIG01046: 2.0624826 2.0643975 2.0645896 2.0650829 2.0650829
-
-:EIG01051: 2.0717102 2.0724260 2.0724260 2.0742623 2.0742902
-:EIG01056: 2.0742902 2.0923852 2.0934122 2.0934122 2.0972240
-:EIG01061: 2.0995912 2.0995912 2.1066595 2.1086865 2.1086865
-:EIG01066: 2.1095344 2.1103987 2.1103987 2.1105631 2.1112172
-:EIG01071: 2.1118661 2.1118661 2.1159731 2.1159731 2.1166914
-:EIG01076: 2.1170375 2.1170375 2.1175997 2.1175997 2.1179901
-:EIG01081: 2.1215859 2.1219257 2.1219257 2.1228467 2.1228467
-:EIG01086: 2.1230911 2.1277126 2.1402041 2.1402041 2.1504575
-:EIG01091: 2.1504575 2.1508515 2.1518081 2.1518081 2.1536294
-:EIG01096: 2.1536442 2.1539110 2.1568000 2.1568000 2.1596354
-
-:EIG01101: 2.1596354 2.1597731 2.1621538 2.1621538 2.1626507
-:EIG01106: 2.1626507 2.1631317 2.1631574 2.1631574 2.1634513
-:EIG01111: 2.1635349 2.1650717 2.1650717 2.1655215 2.1655215
-:EIG01116: 2.1702036 2.1703038 2.1704629 2.1704629 2.1705539
-:EIG01121: 2.1723015 2.1723015 2.1757523 2.1764723 2.1764723
-:EIG01126: 2.1820442 2.1839164 2.1839164 2.1841380 2.1854785
-:EIG01131: 2.1859500 2.1862774 2.1862774 2.1866659 2.1866659
-:EIG01136: 2.1873765 2.1873765 2.1877302 2.1877302 2.1902604
-:EIG01141: 2.1911194 2.1928487 2.1928487 2.1984052 2.2000419
-:EIG01146: 2.2005919 2.2005919 2.2022871 2.2022871 2.2026573
-
-:EIG01151: 2.2068125 2.2080890 2.2080890 2.2083305 2.2087173
-:EIG01156: 2.2087173 2.2089251 2.2089251 2.2100436 2.2100436
-:EIG01161: 2.2101576 2.2113644 2.2116612 2.2116612 2.2118282
-:EIG01166: 2.2128024 2.2138110 2.2138110 2.2151217 2.2168322
-:EIG01171: 2.2168322 2.2168952 2.2183613 2.2183613 2.2202287
-:EIG01176: 2.2203294 2.2203294 2.2209158 2.2209158 2.2213306
-:EIG01181: 2.2218045 2.2218045 2.2223962 2.2223962 2.2232736
-:EIG01186: 2.2248792 2.2254201 2.2254201 2.2288157 2.2311420
-:EIG01191: 2.2429461 2.2432250 2.2432250 2.2436534 2.2436534
-:EIG01196: 2.2445948 2.2446479 2.2446479 2.2485872 2.2485872
-
-:EIG01201: 2.2497671 2.2526917 2.2526917 2.2539386 2.2557516
-:EIG01206: 2.2557516 2.2565726 2.2576016 2.2604116 2.2604116
-:EIG01211: 2.2719831 2.2719831 2.2722184 2.2743021 2.2743021
-:EIG01216: 2.2747389 2.2929570 2.3053139 2.3053139 2.3064204
-:EIG01221: 2.3103380 2.3103380 2.3371088 2.3410916 2.3410916
-:EIG01226: 2.3437030 2.3437030 2.3443455 2.3464544 2.3481852
-:EIG01231: 2.3490399 2.3490399 2.3510527 2.3510527 2.3512969
-:EIG01236: 2.3546313 2.3559893 2.3559893 2.3568295 2.3568295
-:EIG01241: 2.3605661 2.3790608 2.3790608 2.3792818 2.3811551
-:EIG01246: 2.3811551 2.3870200 2.3948568 2.3948568 2.3952628
-
-:EIG01251: 2.3956305 2.3956305 2.3967974 2.3967974 2.3983097
-:EIG01256: 2.3984958 2.3986863 2.3991220 2.3991220 2.3994861
-:EIG01261: 2.3996821 2.3996821 2.4019369 2.4019369 2.4047395
-:EIG01266: 2.4047395 2.4096058 2.4097485 2.4097485 2.4125882
-:EIG01271: 2.4128182 2.4128182 2.4134551 2.4136608 2.4136608
-:EIG01276: 2.4143890 2.4160755 2.4160755 2.4167815 2.4177240
-:EIG01281: 2.4178083 2.4178083 2.4187823 2.4187823 2.4199708
-:EIG01286: 2.4199708 2.4201819 2.4208939 2.4208939 2.4214209
-:EIG01291: 2.4214209 2.4229579 2.4244422 2.4278685 2.4278685
-:EIG01296: 2.4318956 2.4361632 2.4401215 2.4407835 2.4407869
-
-:EIG01301: 2.4407869 2.4424020 2.4424020 2.4427030 2.4427030
-:EIG01306: 2.4429512 2.4429512 2.4446654 2.4510859 2.4510859
-:EIG01311: 2.4519951 2.4520754 2.4520754 2.4541544 2.4558913
-:EIG01316: 2.4558913 2.4607325 2.4620267 2.4622335 2.4622335
-:EIG01321: 2.4668946 2.4679858 2.4679858 2.4690497 2.4690497
-:EIG01326: 2.4697148 2.4715197 2.4715197 2.4729596 2.4729596
-:EIG01331: 2.4731290 2.4757298 2.4757298 2.4780471 2.4806644
-:EIG01336: 2.4832052 2.4832052 2.4842379 2.4889910 2.4908393
-:EIG01341: 2.4908393 2.4914051 2.4914051 2.4972930
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454659 -0.398756 2.00000000
-:BAN00090: 90 -0.437317 -0.396663 2.00000000
-:BAN00091: 91 -0.433298 -0.390726 2.00000000
-:BAN00092: 92 -0.395425 -0.369501 2.00000000
-:BAN00093: 93 -0.382974 -0.307385 2.00000000
-:BAN00094: 94 -0.382407 -0.307385 2.00000000
-:BAN00095: 95 -0.375763 -0.307051 2.00000000
-:BAN00096: 96 -0.339991 -0.299668 2.00000000
-:BAN00097: 97 -0.305566 -0.268046 2.00000000
-:BAN00098: 98 -0.221394 -0.203750 1.96304501
-:BAN00099: 99 -0.203789 -0.192058 0.03695480
-:BAN00100: 100 -0.196221 -0.192058 0.00000000
-:BAN00101: 101 -0.156141 -0.099886 0.00000000
-:BAN00102: 102 -0.099231 -0.071443 0.00000000
-:BAN00103: 103 -0.098432 -0.058421 0.00000000
-:BAN00104: 104 -0.090500 -0.042913 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2037677829
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.809335
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6532 1.1319 0.0206 0.0029 0.3778 0.4867 0.2677 0.0023 0.0045 0.0029 0.0011 0.0098
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6532 -1.1796 1.1319 -0.6473 0.0206 -0.8175 0.0029 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.08373 -5.32481 5.24108 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.968529
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6456 1.2884 0.0301 0.0043 0.4593 0.4796 0.3492 0.0031 0.0095 0.0112 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6456 -1.2800 1.2884 -0.7359 0.0301 -0.7470 0.0043 -0.8342
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52462 -0.53058 -2.52813 4.05274 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970929
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6454 1.2908 0.0299 0.0041 0.4584 0.4825 0.3498 0.0031 0.0107 0.0107 0.0023 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6454 -1.2755 1.2908 -0.7280 0.0299 -0.7636 0.0041 -0.8564
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.42372 -0.11916 -2.63525 4.05897 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981028
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3001 0.0306 0.0042 0.4772 0.4791 0.3439 0.0031 0.0107 0.0109 0.0028 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2718 1.3001 -0.7235 0.0306 -0.7553 0.0042 -0.8497
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20815 -0.19271 -2.29391 4.50205 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982798
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6455 1.3021 0.0306 0.0042 0.3467 0.4757 0.4796 0.0092 0.0051 0.0023 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6455 -1.2709 1.3021 -0.7213 0.0306 -0.7567 0.0042 -0.8516
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.39825 -2.10343 -2.29480 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.994820
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3134 0.0309 0.0043 0.3637 0.4666 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3134 -0.7121 0.0309 -0.7645 0.0043 -0.8536
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.72204 -1.44833 -2.27369 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987695
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3059 0.0309 0.0043 0.3439 0.4810 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2759 1.3059 -0.7274 0.0309 -0.7615 0.0043 -0.8506
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60373 -2.31067 -2.29304 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982473
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3006 0.0309 0.0043 0.3398 0.4789 0.4818 0.0093 0.0051 0.0024 0.0030 0.0107
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3006 -0.7182 0.0309 -0.7426 0.0043 -0.8403
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.71524 -2.28601 -2.42923 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.985178
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3043 0.0307 0.0042 0.3467 0.4800 0.4778 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2710 1.3043 -0.7207 0.0307 -0.7568 0.0042 -0.8524
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.42925 -2.28033 -2.14892 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.984015
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0028 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2705 1.3028 -0.7221 0.0308 -0.7536 0.0043 -0.8485
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.61631 -2.30329 -2.31302 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.983037
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3404 0.4800 0.4810 0.0087 0.0051 0.0027 0.0029 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2631 1.3012 -0.7153 0.0308 -0.7411 0.0043 -0.8392
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.69970 -2.31598 -2.38369 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.987238
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3067 0.0307 0.0042 0.4789 0.4793 0.3485 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2656 1.3067 -0.7144 0.0307 -0.7522 0.0042 -0.8476
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.17868 -0.05261 -2.20238 4.38107 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.989134
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3099 0.0307 0.0042 0.3543 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2591 1.3099 -0.7050 0.0307 -0.7477 0.0042 -0.8438
-:VZZ013: EFG INSIDE SPHERE 13 = 4.149052 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 195.999999
-
-:SUM : SUM OF EIGENVALUES = -172.829624151
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 159.848868656 0.000000000 0.000000000 159.848868656
-
-:1S 001: 1S -19.799472989 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 20.540919032 2.327180947 20.408664423 0.000000000
-
-:1S 002: 1S -19.738912300 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.035347774 -34.792217613 -4.120338242 0.000000000
-
-:1S 003: 1S -19.734158757 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.482566901 -1.014888824 13.444315189 0.000000000
-
-:1S 004: 1S -19.721093770 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.049738549 0.000000000 0.000000000 -5.049738549
-
-:1S 005: 1S -19.719655329 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.308050945 0.000000000 0.000000000 -13.308050945
-
-:1S 006: 1S -19.705142864 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.333654765 0.000000000 0.000000000 1.333654765
-
-:1S 007: 1S -19.720143542 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.356521376 0.000000000 0.000000000 6.356521376
-
-:1S 008: 1S -19.714433677 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.454163734 0.000000000 0.000000000 -6.454163734
-
-:1S 009: 1S -19.717945153 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.336556000 0.000000000 0.000000000 -0.336556000
-
-:1S 010: 1S -19.717700819 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.462454671 0.000000000 0.000000000 -4.462454671
-
-:1S 011: 1S -19.711516402 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.272437419 -3.219067246 -4.175667900 0.000000000
-
-:1S 012: 1S -19.710526223 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700664642 Ry
-:CINT Core integral, Spin Up atom 1 1.99975928
-:CINT Core integral, Spin Up atom 2 1.99975451
-:CINT Core integral, Spin Up atom 3 1.99975443
-:CINT Core integral, Spin Up atom 4 1.99975406
-:CINT Core integral, Spin Up atom 5 1.99975404
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975383
-:CINT Core integral, Spin Up atom 8 1.99975402
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975396
-:CINT Core integral, Spin Up atom 11 1.99975399
-:CINT Core integral, Spin Up atom 12 1.99975388
-:CINT Core integral, Spin Up atom 13 1.99975380
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.742528 0.000000 122.810119 127.552648
-:RTO002: 2 4.607643 0.000000 122.764613 127.372257
-:RTO003: 3 4.607313 0.000000 122.763144 127.370457
-:RTO004: 4 4.606232 0.000000 122.758457 127.364690
-:RTO005: 5 4.604774 0.000000 122.758310 127.363084
-:RTO006: 6 4.606059 0.000000 122.751896 127.357956
-:RTO007: 7 4.609961 0.000000 122.755164 127.365125
-:RTO008: 8 4.610499 0.000000 122.757989 127.368488
-:RTO009: 9 4.604392 0.000000 122.757380 127.361772
-:RTO010: 10 4.607760 0.000000 122.757076 127.364837
-:RTO011: 11 4.609930 0.000000 122.757629 127.367559
-:RTO012: 12 4.602137 0.000000 122.756465 127.358603
-:RTO013: 13 4.590445 0.000000 122.756295 127.346739
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4364602
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8090934
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9682852
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9706831
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807824
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9825514
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9945739
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9874498
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9822255
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9849333
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9837685
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9827914
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9869919
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9888874
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98796
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4259588
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8222865
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9695163
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705868
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9810107
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813840
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9927994
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9874178
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9821270
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834395
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9837564
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9827132
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9854119
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9871163
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0160049
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017648
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011023
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009625
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0017264
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0023548
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0008476
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0008499
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0020188
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0008500
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0008416
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0021104
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0023423
-
-:DIS : CHARGE DISTANCE ( 0.0160049 for atom 1 spin 1) 0.0023360
-:BIG check (qbig,qrms,qtot) 0.533D-02 0.299D-02 0.234D-02
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 12 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70111 DISTAN 2.310E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33978 DISTAN 7.843E-02 %
- Step History
- 1 1.7255E-01 6.9242E-01 8.6930E-01 1.0000E+00
- 2 1.9692E-01 3.8150E-01 7.6174E-01 1.0000E+00
- 3 2.0000E-01 4.8849E-01 3.7869E-01 1.0000E+00
- 4 2.0000E-01 4.8080E-01 3.4223E-01 1.0000E+00
- 5 2.0000E-01 1.4427E+00 4.3877E-01 1.0000E+00
- 6 2.0000E-01 5.7253E-01 3.2936E-01 1.0000E+00
- 7 2.0000E-01 7.5844E-01 2.5770E-01 1.0000E+00
- 8 2.0000E-01 7.5844E-01 2.0308E-01 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 4
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.412583E+00 0.000000E+00 7.852939E-01 3.676310E+00 5.296556E+00 0.000000E+00
- 2 1.303755E+00 0.000000E+00 8.002514E-01 2.389954E+00 3.470557E+00 0.000000E+00
- 3 3.068658E-01 0.000000E+00 5.840636E-01 1.491600E+00 2.819656E+00 0.000000E+00
- 4 9.049426E-02 0.000000E+00 7.263184E-01 2.435431E-01 2.570243E-01 0.000000E+00
- 5 7.483932E-02 0.000000E+00 1.775875E-01 1.830829E-01 3.286440E-01 0.000000E+00
- 6 5.018083E-03 0.000000E+00 9.386725E-01 9.952007E-03 1.501461E-02 0.000000E+00
- 7 4.264986E-05 0.000000E+00 1.053802E-01 2.359054E-04 2.799333E-04 0.000000E+00
- 8 1.878155E-03 0.000000E+00 7.790968E-02 5.322643E-03 7.744847E-03 0.000000E+00
-
-:INFO : <Y>/<S> 0.147D+01 0.152D+01
-:INFO : Ratio Explained 3.890E-05
-Expected diagonalization 5.9423E+00 6.3123E-04
-:INFO : Singular value 5.356E+00 Weight 1.000E+00 Projections 8.866E-04 3.900E-02
-:INFO : Singular value 3.453E+00 Weight 1.000E+00 Projections 1.256E-02 -6.668E-02
-:INFO : Singular value 2.806E+00 Weight 1.000E+00 Projections -1.950E-02 1.889E-03
-:INFO : Singular value 3.287E-01 Weight 1.000E+00 Projections -1.122E-02 -2.238E-02
-:INFO : Singular value 2.569E-01 Weight 1.000E+00 Projections 1.064E-01 -2.756E-02
-:INFO : Singular value 1.504E-02 Weight 9.982E-01 Projections -4.165E-02 4.351E-02
-:INFO : Singular value 7.729E-03 Weight 9.934E-01 Projections -1.496E-02 9.129E-02
-:INFO : Singular value 2.798E-04 Weight 1.642E-01 Projections 6.045E-02 1.163E-02
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 14.15 1.049E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 12.61 1.292E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.163D+00 0.200D+00 0.216D+01 0.163D+00
-:DIRM : MEMORY 8/8 RESCALE 9.32 RED 1.781 PRED 0.203 NEXT 0.069 COND 6.12E-01
-:INFOA : Angle MSEC to MSR1 Full 4.50
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 8.599E-03 |PRATT|= 1.012E-01 ANGLE= 27.6 DEGREES
-:DIRQ : |MSR1|= 9.904E-03 |PRATT|= 1.054E-01 ANGLE= 32.2 DEGREES
-:DIR : |MSR1|= 1.312E-02 |PRATT|= 1.462E-01 ANGLE= 30.3 DEGREES
-:MIX : MSR1 REGULARIZATION: 6.31E-04 GREED: 0.163 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4296425
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8218094
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693504
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705917
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808780
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813954
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9929661
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873108
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820164
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9835183
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836203
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825923
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9854480
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870621
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22677282
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 24.809 0.000 0.000 -24.809 partial forces
-:FOR002: 2.ATOM 50.260 -50.000 5.106 0.000 partial forces
-:FOR003: 3.ATOM 10.648 -0.180 10.647 0.000 partial forces
-:FOR004: 4.ATOM 6.172 -5.154 -3.397 0.000 partial forces
-:FOR005: 5.ATOM 3.924 0.000 0.000 3.924 partial forces
-:FOR006: 6.ATOM 34.250 0.000 0.000 34.250 partial forces
-:FOR007: 7.ATOM 2.641 0.000 0.000 -2.641 partial forces
-:FOR008: 8.ATOM 9.011 0.000 0.000 -9.011 partial forces
-:FOR009: 9.ATOM 4.706 0.000 0.000 4.706 partial forces
-:FOR010: 10.ATOM 0.637 0.000 0.000 0.637 partial forces
-:FOR011: 11.ATOM 1.870 0.000 0.000 1.870 partial forces
-:FOR012: 12.ATOM 3.357 1.777 2.848 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.404 21.485 0.000 partial forces
-:FCA002: 2.ATOM -50.000 5.106 0.000 partial forces
-:FCA003: 3.ATOM -0.180 10.647 0.000 partial forces
-:FCA004: 4.ATOM -5.154 -3.397 0.000 partial forces
-:FCA005: 5.ATOM 1.962 3.398 0.000 partial forces
-:FCA006: 6.ATOM 17.125 29.662 0.000 partial forces
-:FCA007: 7.ATOM -2.641 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.505 -7.804 0.000 partial forces
-:FCA009: 9.ATOM 4.706 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.319 0.552 0.000 partial forces
-:FCA011: 11.ATOM 1.870 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.777 2.848 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.323477888 14.323477888 0.000000000 partial forces
-:FGL002: 2.ATOM -57.735341486 -23.761978511 0.000000000 partial forces
-:FGL003: 3.ATOM -0.207498447 10.543226217 0.000000000 partial forces
-:FGL004: 4.ATOM -5.950809051 -6.372403634 0.000000000 partial forces
-:FGL005: 5.ATOM 2.265314162 4.530628324 0.000000000 partial forces
-:FGL006: 6.ATOM 19.774354728 39.548709455 0.000000000 partial forces
-:FGL007: 7.ATOM -3.049211247 -1.524605623 0.000000000 partial forces
-:FGL008: 8.ATOM -5.202369732 -10.404739464 0.000000000 partial forces
-:FGL009: 9.ATOM 5.434352760 2.717176380 0.000000000 partial forces
-:FGL010: 10.ATOM 0.367787012 0.735574025 0.000000000 partial forces
-:FGL011: 11.ATOM 2.158783397 1.079391698 0.000000000 partial forces
-:FGL012: 12.ATOM 2.051637162 3.873545771 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE014: 14. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11497E+01
-:EFG001: EFG = 4.76740 *10**21 V / m**2
- V20 TOT/SRF= 4.12869 0.19391
- V22 TOT/SRF= 1.25309 -1.00298
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.13061 0.00000 0.00000 -1.13061 0.00000 0.00000
- 0.00000 -3.63679 0.00000 0.00000 -3.63679 0.00000
- 0.00000 0.00000 4.76740 0.00000 0.00000 4.76740
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52569
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11749E+01
-:EFG002: EFG = 2.21973 *10**21 V / m**2
- V20 TOT/SRF= 1.92234 -1.05265
- V22 TOT/SRF= 0.36954 -0.09779
- V22M TOT/SRF= -0.54557 -0.04494
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74033 -0.54557 0.00000 -0.45092 0.00000 0.00000
- -0.54557 -1.47940 0.00000 0.00000 -1.76881 0.00000
- 0.00000 0.00000 2.21973 0.00000 0.00000 2.21973
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5305 0.0000
- -0.5305 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59371
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11713E+01
-:EFG003: EFG = 2.30739 *10**21 V / m**2
- V20 TOT/SRF= 1.99826 -1.00588
- V22 TOT/SRF= 0.54399 -0.00447
- V22M TOT/SRF= -0.09183 0.02150
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.60971 -0.09183 0.00000 -0.60201 0.00000 0.00000
- -0.09183 -1.69768 0.00000 0.00000 -1.70538 0.00000
- 0.00000 0.00000 2.30739 0.00000 0.00000 2.30739
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0838 0.0000
- -0.0838 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47819
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11651E+01
-:EFG004: EFG = 2.69765 *10**21 V / m**2
- V20 TOT/SRF= 2.33623 -0.99702
- V22 TOT/SRF= 0.03103 -0.01044
- V22M TOT/SRF= -0.18165 -0.00024
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31779 -0.18165 0.00000 -1.16454 0.00000 0.00000
- -0.18165 -1.37986 0.00000 0.00000 -1.53311 0.00000
- 0.00000 0.00000 2.69765 0.00000 0.00000 2.69765
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8436 0.0000
- -0.8436 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13663
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11639E+01
-:EFG005: EFG = 2.63208 *10**21 V / m**2
- V20 TOT/SRF= -1.21587 0.50212
- V22 TOT/SRF= 1.93010 -0.86210
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63208 0.00000 0.00000 2.63208 0.00000 0.00000
- 0.00000 -1.22811 0.00000 0.00000 -1.22811 0.00000
- 0.00000 0.00000 -1.40397 0.00000 0.00000 -1.40397
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06681
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11577E+01
-:EFG006: EFG = 1.90129 *10**21 V / m**2
- V20 TOT/SRF= -1.16002 0.53946
- V22 TOT/SRF= 1.23156 -0.95301
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90129 0.00000 0.00000 1.90129 0.00000 0.00000
- 0.00000 -0.56182 0.00000 0.00000 -0.56182 0.00000
- 0.00000 0.00000 -1.33948 0.00000 0.00000 -1.33948
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40902
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11685E+01
-:EFG007: EFG = 2.77656 *10**21 V / m**2
- V20 TOT/SRF= -1.21711 0.48686
- V22 TOT/SRF= 2.07386 -0.88580
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77656 0.00000 0.00000 2.77656 0.00000 0.00000
- 0.00000 -1.37117 0.00000 0.00000 -1.37117 0.00000
- 0.00000 0.00000 -1.40539 0.00000 0.00000 -1.40539
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01233
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11589E+01
-:EFG008: EFG = 2.91337 *10**21 V / m**2
- V20 TOT/SRF= -1.30362 0.50431
- V22 TOT/SRF= 2.16072 -0.84699
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91337 0.00000 0.00000 2.91337 0.00000 0.00000
- 0.00000 -1.40808 0.00000 0.00000 -1.40808 0.00000
- 0.00000 0.00000 -1.50530 0.00000 0.00000 -1.50530
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03337
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11635E+01
-:EFG009: EFG = 2.66068 *10**21 V / m**2
- V20 TOT/SRF= -1.09644 0.50147
- V22 TOT/SRF= 2.02765 -0.86361
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66068 0.00000 0.00000 2.66068 0.00000 0.00000
- 0.00000 -1.39462 0.00000 0.00000 -1.39462 0.00000
- 0.00000 0.00000 -1.26606 0.00000 0.00000 -1.26606
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04832
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11635E+01
-:EFG010: EFG = 2.81478 *10**21 V / m**2
- V20 TOT/SRF= -1.22199 0.49598
- V22 TOT/SRF= 2.10927 -0.85696
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81478 0.00000 0.00000 2.81478 0.00000 0.00000
- 0.00000 -1.40376 0.00000 0.00000 -1.40376 0.00000
- 0.00000 0.00000 -1.41103 0.00000 0.00000 -1.41103
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00258
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11565E+01
-:EFG011: EFG = 2.90067 *10**21 V / m**2
- V20 TOT/SRF= -1.29060 0.48536
- V22 TOT/SRF= 2.15554 -0.85555
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90067 0.00000 0.00000 2.90067 0.00000 0.00000
- 0.00000 -1.41041 0.00000 0.00000 -1.41041 0.00000
- 0.00000 0.00000 -1.49026 0.00000 0.00000 -1.49026
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02753
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11575E+01
-:EFG012: EFG = 2.61040 *10**21 V / m**2
- V20 TOT/SRF= 2.26067 -1.00640
- V22 TOT/SRF= 0.02323 0.01020
- V22M TOT/SRF= -0.04288 0.00491
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28197 -0.04288 0.00000 -1.25643 0.00000 0.00000
- -0.04288 -1.32843 0.00000 0.00000 -1.35397 0.00000
- 0.00000 0.00000 2.61040 0.00000 0.00000 2.61040
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5955 0.0000
- -0.5955 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.8
-
-:ETA012: ASYMM. ETA = 0.03737
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11490E+01
-:EFG013: EFG = 2.38145 *10**21 V / m**2
- V20 TOT/SRF= 2.06240 -1.02388
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19073 0.00000 0.00000 -1.19073 0.00000 0.00000
- 0.00000 -1.19073 0.00000 0.00000 -1.19073 0.00000
- 0.00000 0.00000 2.38145 0.00000 0.00000 2.38145
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.845407336 0.000000000 0.000000000 -188.845407336
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.141511890 -52.449465846 -17.018809182 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.440026931 35.444458997 14.877029168 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.488471478 -4.340931998 -16.941161236 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.309308980 0.000000000 0.000000000 9.309308980
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 47.974356039 0.000000000 0.000000000 47.974356039
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 3.820915399 0.000000000 0.000000000 -3.820915399
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.335267443 0.000000000 0.000000000 -15.335267443
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.257118889 0.000000000 0.000000000 11.257118889
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.056139855 0.000000000 0.000000000 1.056139855
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.236702366 0.000000000 0.000000000 6.236702366
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.420003902 5.012733167 6.765276928 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8705214E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8705214E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7900481E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7900481E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7901608E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7901608E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7861990E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7861990E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7888986E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7888986E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8141602E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8141602E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7888156E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7888156E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7879306E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7879306E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7907439E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7907439E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7884758E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7884758E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7882690E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7882690E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7950093E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7950093E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7972432E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7972432E-03
-:DEN : DENSITY INTEGRAL = -1608.27810435 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69346 0.12966
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83299 -2.69346 -1.13953 v5,v5c,v5x -0.01638 0.12966 -0.14604
-:VZERY:v0,v0c,v0x -0.17551 0.00000 -0.17551 v5,v5c,v5x -0.17551 0.00000 -0.17551
-:VZERX:v0,v0c,v0x -0.27581 -0.08303 -0.19278 v5,v5c,v5x -0.12042 0.04147 -0.16189
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1800
- APW+lo
-:E1_0001: E( 1)= -0.6470
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7120
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7270
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2700
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7140
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4038
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7050
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6640783 -1.6009307 -1.6009307 -1.5963398 -1.5963398
-:EIG00006: -1.5953189 -1.5629219 -1.4622670 -1.4614630 -1.4614630
-:EIG00011: -1.4549973 -1.4549973 -1.4311942 -1.3945978 -1.3945978
-:EIG00016: -1.3930476 -1.3866506 -1.3866506 -1.3282600 -1.2342590
-:EIG00021: -1.2325664 -1.2325664 -1.2290592 -1.2290592 -1.1864666
-:EIG00026: -1.1571271 -1.1569143 -1.1569143 -1.1369282 -1.1369282
-:EIG00031: -1.0988441 -1.0578393 -1.0567704 -1.0567704 -1.0362827
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-:EIG01186: 2.2248353 2.2254070 2.2254070 2.2287907 2.2309474
-:EIG01191: 2.2428870 2.2431849 2.2431849 2.2434779 2.2434779
-:EIG01196: 2.2445528 2.2446055 2.2446055 2.2485528 2.2485528
-
-:EIG01201: 2.2496113 2.2527688 2.2527688 2.2539713 2.2557606
-:EIG01206: 2.2557606 2.2565776 2.2575992 2.2603866 2.2603866
-:EIG01211: 2.2718613 2.2718613 2.2720583 2.2740899 2.2740899
-:EIG01216: 2.2746144 2.2928906 2.3052283 2.3052283 2.3063274
-:EIG01221: 2.3103401 2.3103401 2.3369869 2.3410099 2.3410099
-:EIG01226: 2.3436570 2.3436570 2.3441901 2.3463756 2.3481915
-:EIG01231: 2.3489752 2.3489752 2.3509561 2.3509561 2.3510581
-:EIG01236: 2.3548461 2.3561612 2.3561612 2.3569456 2.3569456
-:EIG01241: 2.3605563 2.3789133 2.3789133 2.3791423 2.3809922
-:EIG01246: 2.3809922 2.3868824 2.3946421 2.3946421 2.3952339
-
-:EIG01251: 2.3956581 2.3956581 2.3968560 2.3968560 2.3980138
-:EIG01256: 2.3984767 2.3987084 2.3991676 2.3991676 2.3995253
-:EIG01261: 2.3996017 2.3996017 2.4019758 2.4019758 2.4046646
-:EIG01266: 2.4046646 2.4095751 2.4096930 2.4096930 2.4125020
-:EIG01271: 2.4127915 2.4127915 2.4134716 2.4136817 2.4136817
-:EIG01276: 2.4144047 2.4160373 2.4160373 2.4165264 2.4175178
-:EIG01281: 2.4177294 2.4177294 2.4187514 2.4187514 2.4198191
-:EIG01286: 2.4198191 2.4201963 2.4208042 2.4208042 2.4213164
-:EIG01291: 2.4213164 2.4229070 2.4243886 2.4277368 2.4277368
-:EIG01296: 2.4316406 2.4360920 2.4399503 2.4406141 2.4406141
-
-:EIG01301: 2.4406907 2.4423849 2.4423849 2.4425435 2.4425435
-:EIG01306: 2.4429393 2.4429393 2.4446432 2.4510513 2.4510513
-:EIG01311: 2.4519594 2.4520335 2.4520335 2.4541571 2.4557846
-:EIG01316: 2.4557846 2.4606735 2.4620963 2.4621234 2.4621234
-:EIG01321: 2.4669255 2.4679759 2.4679759 2.4690342 2.4690342
-:EIG01326: 2.4697679 2.4714548 2.4714548 2.4729539 2.4729539
-:EIG01331: 2.4730056 2.4755934 2.4755934 2.4780065 2.4805319
-:EIG01336: 2.4831924 2.4831924 2.4841407 2.4889627 2.4907762
-:EIG01341: 2.4907762 2.4912367 2.4912367 2.4972286
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454760 -0.398778 2.00000000
-:BAN00090: 90 -0.437367 -0.396744 2.00000000
-:BAN00091: 91 -0.433356 -0.390795 2.00000000
-:BAN00092: 92 -0.395597 -0.369508 2.00000000
-:BAN00093: 93 -0.382982 -0.307382 2.00000000
-:BAN00094: 94 -0.382512 -0.307382 2.00000000
-:BAN00095: 95 -0.375801 -0.307129 2.00000000
-:BAN00096: 96 -0.340039 -0.299747 2.00000000
-:BAN00097: 97 -0.305670 -0.268335 2.00000000
-:BAN00098: 98 -0.221639 -0.204607 1.89903592
-:BAN00099: 99 -0.205120 -0.193354 0.10096407
-:BAN00100: 100 -0.197533 -0.193354 0.00000000
-:BAN00101: 101 -0.156264 -0.099950 0.00000000
-:BAN00102: 102 -0.099271 -0.071494 0.00000000
-:BAN00103: 103 -0.098399 -0.058474 0.00000000
-:BAN00104: 104 -0.090633 -0.042885 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050770021
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.828154
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1462 0.0208 0.0030 0.3751 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1746 1.1462 -0.6430 0.0208 -0.8143 0.0030 -0.8275
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45197 -5.10134 4.64937 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970111
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2797 1.2893 -0.7359 0.0303 -0.7444 0.0043 -0.8339
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53615 -0.50811 -2.55028 4.08644 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970413
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4826 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2751 1.2901 -0.7284 0.0300 -0.7634 0.0041 -0.8564
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48420 -0.12231 -2.64920 4.13341 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.980980
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.2999 0.0305 0.0042 0.4772 0.4793 0.3435 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2716 1.2999 -0.7236 0.0305 -0.7559 0.0042 -0.8506
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21217 -0.19139 -2.30312 4.51532 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980864
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3002 0.0306 0.0042 0.3447 0.4757 0.4797 0.0092 0.0051 0.0023 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2707 1.3002 -0.7220 0.0306 -0.7567 0.0042 -0.8518
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46561 -2.13441 -2.33120 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992119
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3106 0.0309 0.0043 0.3605 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2661 1.3106 -0.7131 0.0309 -0.7647 0.0043 -0.8538
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83900 -1.51997 -2.31902 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987264
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2759 1.3056 -0.7276 0.0308 -0.7622 0.0043 -0.8515
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61902 -2.31798 -2.30105 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.981999
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2656 1.3002 -0.7183 0.0308 -0.7437 0.0043 -0.8413
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72869 -2.29341 -2.43529 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.982905
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3445 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2709 1.3023 -0.7215 0.0307 -0.7569 0.0042 -0.8525
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49850 -2.31508 -2.18342 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983633
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3421 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2704 1.3025 -0.7221 0.0307 -0.7544 0.0043 -0.8494
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.63023 -2.31041 -2.31980 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982729
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3011 0.0307 0.0043 0.3401 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2631 1.3011 -0.7154 0.0307 -0.7423 0.0043 -0.8403
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71062 -2.32177 -2.38886 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984888
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2655 1.3042 -0.7152 0.0307 -0.7523 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21651 -0.05177 -2.23928 4.45579 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986219
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2591 1.3071 -0.7061 0.0307 -0.7478 0.0042 -0.8441
-:VZZ013: EFG INSIDE SPHERE 13 = 4.244606 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.846222045
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.064672266 0.000000000 0.000000000 163.064672266
-
-:1S 001: 1S -19.801261874 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.311969675 2.145357082 21.203714166 0.000000000
-
-:1S 002: 1S -19.739438595 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.566593699 -35.325341590 -4.135556665 0.000000000
-
-:1S 003: 1S -19.734131495 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.601202181 -0.990584583 13.565081752 0.000000000
-
-:1S 004: 1S -19.721156600 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.198024762 0.000000000 0.000000000 -5.198024762
-
-:1S 005: 1S -19.719484263 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.567508541 0.000000000 0.000000000 -13.567508541
-
-:1S 006: 1S -19.704801907 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.247514914 0.000000000 0.000000000 1.247514914
-
-:1S 007: 1S -19.720180161 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.275661701 0.000000000 0.000000000 6.275661701
-
-:1S 008: 1S -19.714371679 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.534360127 0.000000000 0.000000000 -6.534360127
-
-:1S 009: 1S -19.717596253 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.355616648 0.000000000 0.000000000 -0.355616648
-
-:1S 010: 1S -19.717684184 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.477012477 0.000000000 0.000000000 -4.477012477
-
-:1S 011: 1S -19.711535356 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.243427929 -3.236471488 -4.125383468 0.000000000
-
-:1S 012: 1S -19.710277069 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700600145 Ry
-:CINT Core integral, Spin Up atom 1 1.99975931
-:CINT Core integral, Spin Up atom 2 1.99975451
-:CINT Core integral, Spin Up atom 3 1.99975443
-:CINT Core integral, Spin Up atom 4 1.99975406
-:CINT Core integral, Spin Up atom 5 1.99975404
-:CINT Core integral, Spin Up atom 6 1.99975356
-:CINT Core integral, Spin Up atom 7 1.99975383
-:CINT Core integral, Spin Up atom 8 1.99975403
-:CINT Core integral, Spin Up atom 9 1.99975396
-:CINT Core integral, Spin Up atom 10 1.99975396
-:CINT Core integral, Spin Up atom 11 1.99975400
-:CINT Core integral, Spin Up atom 12 1.99975387
-:CINT Core integral, Spin Up atom 13 1.99975380
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778260 0.000000 122.810510 127.588770
-:RTO002: 2 4.611288 0.000000 122.764674 127.375962
-:RTO003: 3 4.609911 0.000000 122.763034 127.372945
-:RTO004: 4 4.607411 0.000000 122.758484 127.365895
-:RTO005: 5 4.605529 0.000000 122.758201 127.363730
-:RTO006: 6 4.606206 0.000000 122.751666 127.357872
-:RTO007: 7 4.610090 0.000000 122.755164 127.365254
-:RTO008: 8 4.610518 0.000000 122.757993 127.368510
-:RTO009: 9 4.604154 0.000000 122.757202 127.361356
-:RTO010: 10 4.607953 0.000000 122.757102 127.365055
-:RTO011: 11 4.610140 0.000000 122.757637 127.367777
-:RTO012: 12 4.601865 0.000000 122.756333 127.358198
-:RTO013: 13 4.590414 0.000000 122.756254 127.346668
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4164430
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8279115
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698650
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9701674
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807327
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9806185
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9918728
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9870179
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817537
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9826584
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9833868
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824845
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846412
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859721
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4296425
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8218094
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693504
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705917
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808780
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813954
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9929661
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873108
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820164
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9835183
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836203
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825923
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9854480
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870621
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072577
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007590
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007733
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006248
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0011085
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0014496
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0007330
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0007220
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0012084
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0007006
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0006450
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0011547
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0014409
-
-:DIS : CHARGE DISTANCE ( 0.0072577 for atom 1 spin 1) 0.0012814
-:BIG check (qbig,qrms,qtot) 0.242D-02 0.142D-02 0.128D-02
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 13 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70109 DISTAN 1.129E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33972 DISTAN 3.851E-02 %
- Step History
- 1 1.9692E-01 3.8150E-01 7.6174E-01 1.0000E+00
- 2 2.0000E-01 4.8849E-01 3.7869E-01 1.0000E+00
- 3 2.0000E-01 4.8080E-01 3.4223E-01 1.0000E+00
- 4 2.0000E-01 1.4427E+00 4.3877E-01 1.0000E+00
- 5 2.0000E-01 5.7253E-01 3.2936E-01 1.0000E+00
- 6 2.0000E-01 7.5844E-01 2.5770E-01 1.0000E+00
- 7 2.0000E-01 1.7809E+00 2.0308E-01 1.0000E+00
- 8 1.6309E-01 1.7809E+00 6.9481E-02 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 5
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 1.990198E+00 0.000000E+00 7.603226E-01 4.036321E+00 5.521212E+00 0.000000E+00
- 2 1.262252E+00 0.000000E+00 7.402747E-01 1.831996E+00 3.130654E+00 0.000000E+00
- 3 7.772584E-01 0.000000E+00 3.055999E-01 1.290108E+00 2.344241E+00 0.000000E+00
- 4 1.860895E-01 0.000000E+00 9.490964E-01 6.411792E-01 1.028678E+00 0.000000E+00
- 5 2.533752E-02 0.000000E+00 1.888430E-01 1.364778E-01 1.497049E-01 0.000000E+00
- 6 1.476932E-04 0.000000E+00 4.647848E-01 5.006116E-02 6.610215E-02 0.000000E+00
- 7 8.158937E-03 0.000000E+00 8.025811E-01 1.306479E-02 2.187291E-02 0.000000E+00
- 8 1.401320E-02 0.000000E+00 5.195225E-02 7.923282E-04 9.897315E-04 0.000000E+00
-
-:INFO : <Y>/<S> 0.150D+01 0.203D+01
-:INFO : Ratio Explained 1.208E-04
-Expected diagonalization 5.7456E+00 8.8453E-03
-:INFO : Singular value 5.567E+00 Weight 1.000E+00 Projections 4.205E-03 -2.969E-02
-:INFO : Singular value 3.139E+00 Weight 1.000E+00 Projections -4.133E-03 1.876E-02
-:INFO : Singular value 2.336E+00 Weight 1.000E+00 Projections 7.929E-03 -1.023E-02
-:INFO : Singular value 1.027E+00 Weight 9.999E-01 Projections -1.137E-02 -1.344E-02
-:INFO : Singular value 1.499E-01 Weight 9.965E-01 Projections 3.169E-02 -3.416E-02
-:INFO : Singular value 6.574E-02 Weight 9.822E-01 Projections 6.514E-03 1.230E-03
-:INFO : Singular value 2.185E-02 Weight 8.592E-01 Projections -1.081E-02 1.338E-03
-:INFO : Singular value 9.890E-04 Weight 1.235E-02 Projections 3.604E-02 -8.174E-04
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 15.78 4.697E-01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 13.73 8.632E-01
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.179D+00 0.200D+00 0.224D+01 0.179D+00
-:DIRM : MEMORY 8/8 RESCALE 10.01 RED 0.490 PRED 0.069 NEXT 0.067 COND 6.92E-01
-:INFOA : Angle MSEC to MSR1 Full 2.69
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 6.153E-03 |PRATT|= 5.311E-02 ANGLE= 40.3 DEGREES
-:DIRQ : |MSR1|= 6.226E-03 |PRATT|= 5.177E-02 ANGLE= 41.9 DEGREES
-:DIR : |MSR1|= 8.753E-03 |PRATT|= 7.417E-02 ANGLE= 41.1 DEGREES
-:MIX : MSR1 REGULARIZATION: 8.85E-03 GREED: 0.179 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4315721
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8218103
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693658
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705307
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808584
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813294
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9927913
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872820
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819931
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834300
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836164
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826071
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853832
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870205
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22706585
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.781 0.000 0.000 -25.781 partial forces
-:FOR002: 2.ATOM 50.478 -50.304 4.185 0.000 partial forces
-:FOR003: 3.ATOM 10.742 0.119 10.741 0.000 partial forces
-:FOR004: 4.ATOM 6.311 -5.332 -3.376 0.000 partial forces
-:FOR005: 5.ATOM 4.111 0.000 0.000 4.111 partial forces
-:FOR006: 6.ATOM 34.407 0.000 0.000 34.407 partial forces
-:FOR007: 7.ATOM 2.573 0.000 0.000 -2.573 partial forces
-:FOR008: 8.ATOM 9.060 0.000 0.000 -9.060 partial forces
-:FOR009: 9.ATOM 4.723 0.000 0.000 4.723 partial forces
-:FOR010: 10.ATOM 0.701 0.000 0.000 0.701 partial forces
-:FOR011: 11.ATOM 1.760 0.000 0.000 1.760 partial forces
-:FOR012: 12.ATOM 3.182 1.776 2.640 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.890 22.327 0.000 partial forces
-:FCA002: 2.ATOM -50.304 4.185 0.000 partial forces
-:FCA003: 3.ATOM 0.119 10.741 0.000 partial forces
-:FCA004: 4.ATOM -5.332 -3.376 0.000 partial forces
-:FCA005: 5.ATOM 2.056 3.560 0.000 partial forces
-:FCA006: 6.ATOM 17.203 29.797 0.000 partial forces
-:FCA007: 7.ATOM -2.573 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.530 -7.846 0.000 partial forces
-:FCA009: 9.ATOM 4.723 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.350 0.607 0.000 partial forces
-:FCA011: 11.ATOM 1.760 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.776 2.640 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.884514333 14.884514333 0.000000000 partial forces
-:FGL002: 2.ATOM -58.086181472 -24.858185752 0.000000000 partial forces
-:FGL003: 3.ATOM 0.137544934 10.810244970 0.000000000 partial forces
-:FGL004: 4.ATOM -6.156305066 -6.454232017 0.000000000 partial forces
-:FGL005: 5.ATOM 2.373651050 4.747302100 0.000000000 partial forces
-:FGL006: 6.ATOM 19.864802665 39.729605330 0.000000000 partial forces
-:FGL007: 7.ATOM -2.971506925 -1.485753463 0.000000000 partial forces
-:FGL008: 8.ATOM -5.230565814 -10.461131628 0.000000000 partial forces
-:FGL009: 9.ATOM 5.453372085 2.726686043 0.000000000 partial forces
-:FGL010: 10.ATOM 0.404447262 0.808894524 0.000000000 partial forces
-:FGL011: 11.ATOM 2.031914862 1.015957431 0.000000000 partial forces
-:FGL012: 12.ATOM 2.051050317 3.665418619 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE015: 15. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11492E+01
-:EFG001: EFG = 4.73153 *10**21 V / m**2
- V20 TOT/SRF= 4.09762 0.19121
- V22 TOT/SRF= 1.26471 -1.00196
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.10106 0.00000 0.00000 -1.10106 0.00000 0.00000
- 0.00000 -3.63047 0.00000 0.00000 -3.63047 0.00000
- 0.00000 0.00000 4.73153 0.00000 0.00000 4.73153
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.53459
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11748E+01
-:EFG002: EFG = 2.22434 *10**21 V / m**2
- V20 TOT/SRF= 1.92633 -1.05231
- V22 TOT/SRF= 0.36932 -0.09794
- V22M TOT/SRF= -0.54174 -0.04445
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74285 -0.54174 0.00000 -0.45651 0.00000 0.00000
- -0.54174 -1.48148 0.00000 0.00000 -1.76782 0.00000
- 0.00000 0.00000 2.22434 0.00000 0.00000 2.22434
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5285 0.0000
- -0.5285 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.58953
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11714E+01
-:EFG003: EFG = 2.31343 *10**21 V / m**2
- V20 TOT/SRF= 2.00349 -1.00545
- V22 TOT/SRF= 0.54103 -0.00473
- V22M TOT/SRF= -0.09202 0.02142
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61569 -0.09202 0.00000 -0.60792 0.00000 0.00000
- -0.09202 -1.69774 0.00000 0.00000 -1.70551 0.00000
- 0.00000 0.00000 2.31343 0.00000 0.00000 2.31343
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0844 0.0000
- -0.0844 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47444
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.69965 *10**21 V / m**2
- V20 TOT/SRF= 2.33797 -0.99695
- V22 TOT/SRF= 0.03104 -0.01043
- V22M TOT/SRF= -0.18053 -0.00015
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31879 -0.18053 0.00000 -1.16664 0.00000 0.00000
- -0.18053 -1.38086 0.00000 0.00000 -1.53301 0.00000
- 0.00000 0.00000 2.69965 0.00000 0.00000 2.69965
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8428 0.0000
- -0.8428 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13571
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11641E+01
-:EFG005: EFG = 2.63602 *10**21 V / m**2
- V20 TOT/SRF= -1.21733 0.50197
- V22 TOT/SRF= 1.93320 -0.86189
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63602 0.00000 0.00000 2.63602 0.00000 0.00000
- 0.00000 -1.23037 0.00000 0.00000 -1.23037 0.00000
- 0.00000 0.00000 -1.40565 0.00000 0.00000 -1.40565
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06649
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.91061 *10**21 V / m**2
- V20 TOT/SRF= -1.16198 0.53909
- V22 TOT/SRF= 1.23974 -0.95226
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.91061 0.00000 0.00000 1.91061 0.00000 0.00000
- 0.00000 -0.56887 0.00000 0.00000 -0.56887 0.00000
- 0.00000 0.00000 -1.34174 0.00000 0.00000 -1.34174
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40452
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11687E+01
-:EFG007: EFG = 2.77802 *10**21 V / m**2
- V20 TOT/SRF= -1.21743 0.48689
- V22 TOT/SRF= 2.07513 -0.88577
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77802 0.00000 0.00000 2.77802 0.00000 0.00000
- 0.00000 -1.37225 0.00000 0.00000 -1.37225 0.00000
- 0.00000 0.00000 -1.40577 0.00000 0.00000 -1.40577
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01207
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91499 *10**21 V / m**2
- V20 TOT/SRF= -1.30500 0.50424
- V22 TOT/SRF= 2.16155 -0.84696
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91499 0.00000 0.00000 2.91499 0.00000 0.00000
- 0.00000 -1.40811 0.00000 0.00000 -1.40811 0.00000
- 0.00000 0.00000 -1.50688 0.00000 0.00000 -1.50688
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03388
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66513 *10**21 V / m**2
- V20 TOT/SRF= -1.09878 0.50132
- V22 TOT/SRF= 2.03075 -0.86334
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66513 0.00000 0.00000 2.66513 0.00000 0.00000
- 0.00000 -1.39637 0.00000 0.00000 -1.39637 0.00000
- 0.00000 0.00000 -1.26876 0.00000 0.00000 -1.26876
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04788
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81541 *10**21 V / m**2
- V20 TOT/SRF= -1.22214 0.49601
- V22 TOT/SRF= 2.10980 -0.85703
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81541 0.00000 0.00000 2.81541 0.00000 0.00000
- 0.00000 -1.40420 0.00000 0.00000 -1.40420 0.00000
- 0.00000 0.00000 -1.41120 0.00000 0.00000 -1.41120
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00249
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11567E+01
-:EFG011: EFG = 2.90147 *10**21 V / m**2
- V20 TOT/SRF= -1.29052 0.48539
- V22 TOT/SRF= 2.15639 -0.85555
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90147 0.00000 0.00000 2.90147 0.00000 0.00000
- 0.00000 -1.41131 0.00000 0.00000 -1.41131 0.00000
- 0.00000 0.00000 -1.49016 0.00000 0.00000 -1.49016
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02717
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61379 *10**21 V / m**2
- V20 TOT/SRF= 2.26361 -1.00615
- V22 TOT/SRF= 0.02290 0.01016
- V22M TOT/SRF= -0.04257 0.00484
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28400 -0.04257 0.00000 -1.25856 0.00000 0.00000
- -0.04257 -1.32979 0.00000 0.00000 -1.35524 0.00000
- 0.00000 0.00000 2.61379 0.00000 0.00000 2.61379
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5976 0.0000
- -0.5976 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03699
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38552 *10**21 V / m**2
- V20 TOT/SRF= 2.06592 -1.02352
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19276 0.00000 0.00000 -1.19276 0.00000 0.00000
- 0.00000 -1.19276 0.00000 0.00000 -1.19276 0.00000
- 0.00000 0.00000 2.38552 0.00000 0.00000 2.38552
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 185.882849510 0.000000000 0.000000000 -185.882849510
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.111313090 -52.588619505 -16.483140752 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 37.922289368 34.953756376 14.708329141 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.550354296 -4.457126966 -16.974950814 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.139406153 0.000000000 0.000000000 9.139406153
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 47.795158680 0.000000000 0.000000000 47.795158680
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.074801863 0.000000000 0.000000000 -4.074801863
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.486392386 0.000000000 0.000000000 -15.486392386
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.274551521 0.000000000 0.000000000 11.274551521
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.013470323 0.000000000 0.000000000 1.013470323
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.357164718 0.000000000 0.000000000 6.357164718
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.510622886 5.025489091 6.868417671 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8710069E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8710069E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904555E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904555E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7904820E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7904820E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7865473E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7865473E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7892356E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7892356E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8144514E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8144514E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7891620E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7891620E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7882941E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7882941E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7910611E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7910611E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7888223E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7888223E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7885796E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7885796E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7953605E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7953605E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7975776E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7975776E-03
-:DEN : DENSITY INTEGRAL = -1608.23841915 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69354 0.12967
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83317 -2.69354 -1.13964 v5,v5c,v5x -0.00998 0.12967 -0.13965
-:VZERY:v0,v0c,v0x -0.17561 0.00000 -0.17561 v5,v5c,v5x -0.17561 0.00000 -0.17561
-:VZERX:v0,v0c,v0x -0.27572 -0.08306 -0.19266 v5,v5c,v5x -0.12105 0.04149 -0.16254
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2700
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642163 -1.6010475 -1.6010475 -1.5964574 -1.5964574
-:EIG00006: -1.5955086 -1.5629156 -1.4623844 -1.4615873 -1.4615873
-:EIG00011: -1.4550896 -1.4550896 -1.4313356 -1.3946898 -1.3946898
-:EIG00016: -1.3931896 -1.3867354 -1.3867354 -1.3282913 -1.2343188
-:EIG00021: -1.2327253 -1.2327253 -1.2291418 -1.2291418 -1.1865585
-:EIG00026: -1.1572517 -1.1570304 -1.1570304 -1.1370205 -1.1370205
-:EIG00031: -1.0989515 -1.0579587 -1.0568782 -1.0568782 -1.0363530
-:EIG00036: -1.0363530 -0.9590168 -0.8804030 -0.8804030 -0.8803207
-:EIG00041: -0.8738714 -0.8738714 -0.8673206 -0.8657558 -0.8631238
-:EIG00046: -0.8631238 -0.8282320 -0.8282320 -0.7740795 -0.7624246
-
-:EIG00051: -0.7586287 -0.7567536 -0.7567536 -0.7293599 -0.7293599
-:EIG00056: -0.7131209 -0.6843391 -0.6843391 -0.6805872 -0.6805872
-:EIG00061: -0.6804192 -0.6697159 -0.6687459 -0.6687459 -0.6653300
-:EIG00066: -0.6653300 -0.6652505 -0.6649753 -0.6625284 -0.6625284
-:EIG00071: -0.6466349 -0.5839395 -0.5839395 -0.5425984 -0.5360275
-:EIG00076: -0.5360275 -0.5322865 -0.5255997 -0.5244681 -0.5244681
-:EIG00081: -0.5217039 -0.5217039 -0.5112833 -0.4978706 -0.4566212
-:EIG00086: -0.4566212 -0.4562807 -0.4548294 -0.4548294 -0.4334756
-:EIG00091: -0.4334756 -0.3956368 -0.3075147 -0.3075147 -0.3071942
-:EIG00096: -0.3057488 -0.3057488 -0.2209536 -0.1928354 -0.1928354
-
-:EIG00101: -0.1000245 -0.0985417 -0.0985417 -0.0906980 -0.0906980
-:EIG00106: -0.0373601 0.0421133 0.0421133 0.0468760 0.0489636
-:EIG00111: 0.0525854 0.0525854 0.1018867 0.1090248 0.1091659
-:EIG00116: 0.1410415 0.1411198 0.1411198 0.1441544 0.1441544
-:EIG00121: 0.1535373 0.1723437 0.1793363 0.1793363 0.1856455
-:EIG00126: 0.1856455 0.1883799 0.1973951 0.1983025 0.1983025
-:EIG00131: 0.2001762 0.2001762 0.2010911 0.2033102 0.2062564
-:EIG00136: 0.2062564 0.2069421 0.2069421 0.2085125 0.2132844
-:EIG00141: 0.2813865 0.2820890 0.2842058 0.2842058 0.2851689
-:EIG00146: 0.2851689 0.3065375 0.3077002 0.3077002 0.3099757
-
-:EIG00151: 0.3099757 0.3129735 0.3252373 0.3308021 0.3314000
-:EIG00156: 0.3314000 0.3332469 0.3332469 0.3383336 0.3393695
-:EIG00161: 0.3393695 0.3402151 0.3431619 0.3466946 0.3466946
-:EIG00166: 0.3670220 0.3866686 0.3893335 0.3893335 0.3894113
-:EIG00171: 0.3895890 0.3895890 0.3925752 0.3993990 0.3993990
-:EIG00176: 0.4005727 0.4005727 0.4007730 0.4025468 0.4059919
-:EIG00181: 0.4059919 0.4065576 0.4100744 0.4100744 0.4248230
-:EIG00186: 0.4263409 0.4263409 0.4281535 0.4281535 0.4285840
-:EIG00191: 0.4339600 0.4339600 0.4344780 0.4344780 0.4347119
-:EIG00196: 0.4389674 0.4419675 0.4502705 0.4502705 0.4619214
-
-:EIG00201: 0.4619214 0.4655583 0.4655583 0.4656269 0.4727662
-:EIG00206: 0.4727662 0.4735650 0.4735853 0.4735853 0.4746250
-:EIG00211: 0.4803829 0.4822031 0.4822031 0.4851011 0.4851011
-:EIG00216: 0.4874584 0.4875376 0.4875376 0.4879649 0.4879649
-:EIG00221: 0.4880868 0.4883986 0.4957129 0.4972794 0.4972794
-:EIG00226: 0.4987338 0.4987338 0.4987987 0.5004193 0.5004193
-:EIG00231: 0.5018262 0.5022554 0.5022554 0.5060977 0.5569495
-:EIG00236: 0.5687157 0.5711220 0.5711950 0.5711950 0.5718044
-:EIG00241: 0.5718044 0.5940253 0.5968252 0.5972054 0.5972054
-:EIG00246: 0.5986447 0.5986447 0.5997518 0.6014470 0.6014470
-
-:EIG00251: 0.6052191 0.6052191 0.6057285 0.6067084 0.6071055
-:EIG00256: 0.6186234 0.6186234 0.6192035 0.6193295 0.6193295
-:EIG00261: 0.6193325 0.6241289 0.6265957 0.6265957 0.6307931
-:EIG00266: 0.6312785 0.6312785 0.6325940 0.6358411 0.6358411
-:EIG00271: 0.6460429 0.6474394 0.6474394 0.6505013 0.6505013
-:EIG00276: 0.6507510 0.6522013 0.6522013 0.6663459 0.6744061
-:EIG00281: 0.6744061 0.6747878 0.6747878 0.6751566 0.6759566
-:EIG00286: 0.6819681 0.6870893 0.6870893 0.6882325 0.6882325
-:EIG00291: 0.6890647 0.6896309 0.6896309 0.6921507 0.6935463
-:EIG00296: 0.6935463 0.6956867 0.7001492 0.7002635 0.7008559
-
-:EIG00301: 0.7012423 0.7012423 0.7022821 0.7022821 0.7060423
-:EIG00306: 0.7120931 0.7133042 0.7133042 0.7144140 0.7145572
-:EIG00311: 0.7145572 0.7173586 0.7173586 0.7177382 0.7182198
-:EIG00316: 0.7182198 0.7186121 0.7186121 0.7245723 0.7667665
-:EIG00321: 0.7674981 0.7674981 0.7683861 0.7687711 0.7687711
-:EIG00326: 0.7748183 0.7750025 0.7768585 0.7768585 0.7780816
-:EIG00331: 0.7780816 0.7784570 0.7837049 0.7866771 0.7875513
-:EIG00336: 0.7875513 0.7876234 0.7876234 0.7886186 0.7886186
-:EIG00341: 0.7888457 0.7893104 0.7894290 0.7894290 0.7996306
-:EIG00346: 0.8074739 0.8083056 0.8083056 0.8085802 0.8085802
-
-:EIG00351: 0.8087796 0.8094797 0.8094797 0.8101760 0.8110745
-:EIG00356: 0.8110745 0.8143070 0.8143070 0.8364940 0.8548377
-:EIG00361: 0.8588935 0.8588935 0.8624726 0.8624726 0.8630313
-:EIG00366: 0.8632731 0.8632731 0.8633784 0.8650810 0.8650810
-:EIG00371: 0.8691328 0.8691328 0.8694181 0.8719588 0.8758156
-:EIG00376: 0.8758156 0.8770275 0.8770275 0.8777068 0.8777913
-:EIG00381: 0.8782386 0.8798566 0.8803549 0.8803549 0.8819929
-:EIG00386: 0.8824847 0.8824847 0.9019036 0.9019036 0.9028584
-:EIG00391: 0.9028584 0.9028749 0.9028749 0.9032705 0.9036743
-:EIG00396: 0.9048097 0.9051090 0.9051090 0.9064149 0.9076928
-
-:EIG00401: 0.9085776 0.9085776 0.9108276 0.9108276 0.9113433
-:EIG00406: 0.9209510 0.9209510 0.9221233 0.9275448 0.9275448
-:EIG00411: 0.9278765 0.9292606 0.9292606 0.9510747 0.9573916
-:EIG00416: 0.9573916 0.9582181 0.9583923 0.9586663 0.9586663
-:EIG00421: 0.9603719 0.9603719 0.9630049 0.9697854 0.9697854
-:EIG00426: 0.9799606 0.9801522 0.9801522 0.9805632 0.9831485
-:EIG00431: 0.9831485 0.9936724 0.9952846 0.9962924 0.9963485
-:EIG00436: 0.9963485 0.9974333 0.9974333 0.9976890 0.9992270
-:EIG00441: 0.9992270 1.0016411 1.0016411 1.0040053 1.0114538
-:EIG00446: 1.0114538 1.0115245 1.0134415 1.0134415 1.0161377
-
-:EIG00451: 1.0220659 1.0220659 1.0239793 1.0265176 1.0323123
-:EIG00456: 1.0323123 1.0326792 1.0326792 1.0346897 1.0350724
-:EIG00461: 1.0350724 1.0358906 1.0369046 1.0408991 1.0408991
-:EIG00466: 1.0463303 1.0463303 1.0496493 1.0578138 1.0610524
-:EIG00471: 1.0611325 1.0611325 1.0623755 1.0623755 1.0643019
-:EIG00476: 1.0643019 1.0643295 1.0712890 1.0712890 1.0804344
-:EIG00481: 1.0975520 1.1297504 1.1297961 1.1297961 1.1339235
-:EIG00486: 1.1339235 1.1492820 1.1526677 1.1526677 1.1558227
-:EIG00491: 1.1563099 1.1563099 1.1575097 1.1583564 1.1583564
-:EIG00496: 1.1594550 1.1594550 1.1661227 1.1754504 1.1821205
-
-:EIG00501: 1.1838111 1.1838111 1.1845720 1.1847073 1.1847073
-:EIG00506: 1.1884760 1.1938162 1.1994204 1.1994204 1.2011940
-:EIG00511: 1.2038703 1.2038703 1.2081734 1.2081734 1.2092978
-:EIG00516: 1.2093567 1.2093567 1.2119603 1.2122144 1.2131809
-:EIG00521: 1.2131809 1.2146770 1.2147777 1.2147777 1.2151162
-:EIG00526: 1.2151162 1.2165376 1.2165376 1.2183575 1.2232216
-:EIG00531: 1.2232216 1.2237015 1.2240409 1.2271746 1.2273186
-:EIG00536: 1.2273186 1.2285161 1.2285161 1.2308831 1.2378647
-:EIG00541: 1.2378647 1.2390308 1.2400784 1.2403822 1.2404692
-:EIG00546: 1.2404692 1.2409780 1.2409780 1.2411458 1.2411458
-
-:EIG00551: 1.2415628 1.2432045 1.2434868 1.2434868 1.2509615
-:EIG00556: 1.2509615 1.2544192 1.2585818 1.2712757 1.2712757
-:EIG00561: 1.2728980 1.2739018 1.2739018 1.2771413 1.2779302
-:EIG00566: 1.2779302 1.2796176 1.2806772 1.2806772 1.2818370
-:EIG00571: 1.2944486 1.2948569 1.2971310 1.2971310 1.2996660
-:EIG00576: 1.2996660 1.3016469 1.3016469 1.3031704 1.3155203
-:EIG00581: 1.3159474 1.3159474 1.3170025 1.3196595 1.3196595
-:EIG00586: 1.3226442 1.3226442 1.3241507 1.3241507 1.3247808
-:EIG00591: 1.3263402 1.3269923 1.3269923 1.3312627 1.3341936
-:EIG00596: 1.3361436 1.3361436 1.3471852 1.3481541 1.3481888
-
-:EIG00601: 1.3481888 1.3488768 1.3488768 1.3494909 1.3494909
-:EIG00606: 1.3500412 1.3500412 1.3509923 1.3509923 1.3511529
-:EIG00611: 1.3584272 1.3584272 1.3586999 1.3606412 1.3622721
-:EIG00616: 1.3622721 1.3631956 1.3645747 1.3706322 1.3706322
-:EIG00621: 1.3709112 1.3719299 1.3719299 1.3728275 1.3728275
-:EIG00626: 1.3739274 1.3756261 1.3756261 1.3765255 1.3767458
-:EIG00631: 1.3782491 1.3782491 1.3791045 1.3818424 1.3818859
-:EIG00636: 1.3818859 1.3837738 1.3837738 1.3841701 1.3841701
-:EIG00641: 1.3846569 1.3848123 1.3848123 1.3849843 1.3901013
-:EIG00646: 1.3964248 1.3964248 1.3971531 1.4167292 1.4171594
-
-:EIG00651: 1.4171594 1.4173714 1.4201650 1.4264943 1.4264943
-:EIG00656: 1.4274448 1.4274448 1.4321030 1.4321030 1.4326820
-:EIG00661: 1.4345532 1.4345532 1.4350771 1.4350771 1.4356138
-:EIG00666: 1.4369458 1.4372161 1.4421541 1.4445372 1.4445372
-:EIG00671: 1.4471359 1.4509249 1.4509249 1.4513874 1.4513874
-:EIG00676: 1.4529476 1.4529476 1.4535119 1.4618621 1.4618621
-:EIG00681: 1.4626712 1.4651106 1.4695546 1.4695546 1.4718352
-:EIG00686: 1.4734522 1.4734522 1.4737621 1.4737621 1.4740139
-:EIG00691: 1.4754127 1.4798906 1.4798906 1.4804323 1.4901241
-:EIG00696: 1.4905575 1.4905575 1.4925327 1.4925327 1.4964080
-
-:EIG00701: 1.4964080 1.4964859 1.4982040 1.5021904 1.5021904
-:EIG00706: 1.5039866 1.5039866 1.5045453 1.5047655 1.5054760
-:EIG00711: 1.5054760 1.5066050 1.5066050 1.5067497 1.5069575
-:EIG00716: 1.5069575 1.5072976 1.5243823 1.5243823 1.5257654
-:EIG00721: 1.5258934 1.5258934 1.5263659 1.5277407 1.5277407
-:EIG00726: 1.5297110 1.5415790 1.5415790 1.5424798 1.5471396
-:EIG00731: 1.5548214 1.5550035 1.5550035 1.5563723 1.5563723
-:EIG00736: 1.5576686 1.5591006 1.5693029 1.5693029 1.5725816
-:EIG00741: 1.5725816 1.5748483 1.5748483 1.5762059 1.5770248
-:EIG00746: 1.5770248 1.5771737 1.5775656 1.5775656 1.5776041
-
-:EIG00751: 1.5819561 1.5826139 1.5843091 1.5843091 1.5845659
-:EIG00756: 1.5860475 1.5860475 1.5886805 1.5962606 1.6005978
-:EIG00761: 1.6005978 1.6038901 1.6038901 1.6038912 1.6051592
-:EIG00766: 1.6051592 1.6052222 1.6066640 1.6090072 1.6090072
-:EIG00771: 1.6098760 1.6098760 1.6106708 1.6165485 1.6181479
-:EIG00776: 1.6181479 1.6293345 1.6349289 1.6349289 1.6388460
-:EIG00781: 1.6388460 1.6397235 1.6402135 1.6418858 1.6418858
-:EIG00786: 1.6482278 1.6482587 1.6482587 1.6491397 1.6505214
-:EIG00791: 1.6505214 1.6511452 1.6515266 1.6515266 1.6524969
-:EIG00796: 1.6530931 1.6530931 1.6538105 1.6538105 1.6547836
-
-:EIG00801: 1.6589478 1.6599382 1.6599382 1.6612397 1.6612397
-:EIG00806: 1.6620997 1.6625955 1.6625955 1.6629537 1.6639525
-:EIG00811: 1.6639525 1.6646751 1.6646751 1.6646930 1.6679572
-:EIG00816: 1.6719222 1.6767660 1.6767660 1.6790231 1.6924490
-:EIG00821: 1.6961391 1.6973425 1.6973425 1.6977447 1.6977447
-:EIG00826: 1.6989406 1.6989406 1.7018139 1.7018139 1.7033117
-:EIG00831: 1.7041920 1.7240740 1.7253600 1.7253600 1.7258248
-:EIG00836: 1.7258248 1.7297896 1.7385969 1.7551307 1.7553832
-:EIG00841: 1.7553832 1.7561209 1.7561209 1.7580208 1.7580208
-:EIG00846: 1.7580939 1.7595533 1.7595533 1.7604036 1.7604036
-
-:EIG00851: 1.7607809 1.7634662 1.7685765 1.7685765 1.7707079
-:EIG00856: 1.7716248 1.7716248 1.7744419 1.7759452 1.7759452
-:EIG00861: 1.7806347 1.7862044 1.7867029 1.7869000 1.7869000
-:EIG00866: 1.7869249 1.7869249 1.7879371 1.7887259 1.7887259
-:EIG00871: 1.7888101 1.7889906 1.7889906 1.7903246 1.7903246
-:EIG00876: 1.7941852 1.7941852 1.7952842 1.7952842 1.7966267
-:EIG00881: 1.7973557 1.8013138 1.8015004 1.8015004 1.8075034
-:EIG00886: 1.8119242 1.8288160 1.8288832 1.8288832 1.8295640
-:EIG00891: 1.8295640 1.8331898 1.8372890 1.8372890 1.8378351
-:EIG00896: 1.8392772 1.8392772 1.8448172 1.8448172 1.8454892
-
-:EIG00901: 1.8491172 1.8527702 1.8527702 1.8583346 1.8623241
-:EIG00906: 1.8623241 1.8682595 1.8682595 1.8709377 1.8715127
-:EIG00911: 1.8716301 1.8716301 1.8727425 1.8727425 1.8814939
-:EIG00916: 1.8867326 1.8867326 1.8893884 1.8896241 1.8896241
-:EIG00921: 1.8931618 1.8958575 1.8958575 1.9014918 1.9014918
-:EIG00926: 1.9030335 1.9032030 1.9032030 1.9038431 1.9039908
-:EIG00931: 1.9039908 1.9053846 1.9065923 1.9103034 1.9105504
-:EIG00936: 1.9105504 1.9215393 1.9215393 1.9242125 1.9249610
-:EIG00941: 1.9251334 1.9251334 1.9256563 1.9256563 1.9280931
-:EIG00946: 1.9280931 1.9285399 1.9312344 1.9395590 1.9395590
-
-:EIG00951: 1.9396169 1.9409570 1.9409570 1.9445398 1.9445398
-:EIG00956: 1.9459339 1.9471771 1.9471771 1.9473494 1.9488351
-:EIG00961: 1.9525853 1.9525853 1.9533082 1.9533082 1.9533698
-:EIG00966: 1.9558817 1.9559423 1.9559423 1.9571670 1.9576035
-:EIG00971: 1.9576038 1.9576038 1.9602863 1.9623582 1.9633349
-:EIG00976: 1.9633349 1.9650456 1.9656551 1.9656551 1.9675874
-:EIG00981: 1.9679132 1.9679132 1.9693457 1.9699029 1.9699029
-:EIG00986: 1.9705099 1.9710659 1.9710659 1.9741478 1.9741478
-:EIG00991: 1.9742468 1.9742468 1.9762819 1.9762819 1.9764010
-:EIG00996: 1.9809936 1.9817271 1.9888108 1.9888108 1.9920731
-
-:EIG01001: 1.9962315 1.9962315 1.9978727 1.9978727 2.0089639
-:EIG01006: 2.0090134 2.0090134 2.0096050 2.0178697 2.0213513
-:EIG01011: 2.0213513 2.0217967 2.0221665 2.0229299 2.0231882
-:EIG01016: 2.0231882 2.0246009 2.0246009 2.0262509 2.0262509
-:EIG01021: 2.0348515 2.0451066 2.0451066 2.0465089 2.0475891
-:EIG01026: 2.0476597 2.0476597 2.0481135 2.0486499 2.0487051
-:EIG01031: 2.0487051 2.0507402 2.0507402 2.0513738 2.0530170
-:EIG01036: 2.0530170 2.0545051 2.0545051 2.0584416 2.0584416
-:EIG01041: 2.0589349 2.0610282 2.0614142 2.0614142 2.0621493
-:EIG01046: 2.0621493 2.0643608 2.0646397 2.0647778 2.0647778
-
-:EIG01051: 2.0713949 2.0723043 2.0723043 2.0738184 2.0741451
-:EIG01056: 2.0741451 2.0919596 2.0933072 2.0933072 2.0969195
-:EIG01061: 2.0995518 2.0995518 2.1066208 2.1085547 2.1085547
-:EIG01066: 2.1093075 2.1101898 2.1101898 2.1103205 2.1111219
-:EIG01071: 2.1117203 2.1117203 2.1158229 2.1158229 2.1164663
-:EIG01076: 2.1170529 2.1170529 2.1174166 2.1174166 2.1179568
-:EIG01081: 2.1211810 2.1217929 2.1217929 2.1228732 2.1229340
-:EIG01086: 2.1229340 2.1274664 2.1400719 2.1400719 2.1503021
-:EIG01091: 2.1503021 2.1507847 2.1516629 2.1516629 2.1534426
-:EIG01096: 2.1534744 2.1538615 2.1565629 2.1565629 2.1591025
-
-:EIG01101: 2.1591025 2.1594909 2.1619179 2.1619179 2.1626227
-:EIG01106: 2.1626227 2.1629919 2.1630847 2.1630847 2.1632214
-:EIG01111: 2.1635814 2.1649760 2.1649760 2.1653062 2.1653062
-:EIG01116: 2.1696421 2.1701225 2.1703286 2.1703286 2.1705107
-:EIG01121: 2.1721822 2.1721822 2.1757021 2.1763187 2.1763187
-:EIG01126: 2.1820350 2.1836126 2.1836126 2.1841232 2.1852255
-:EIG01131: 2.1857856 2.1861849 2.1861849 2.1864473 2.1864473
-:EIG01136: 2.1871991 2.1871991 2.1875227 2.1875227 2.1902833
-:EIG01141: 2.1909599 2.1927172 2.1927172 2.1981278 2.1999104
-:EIG01146: 2.2004357 2.2004357 2.2020223 2.2020223 2.2024499
-
-:EIG01151: 2.2066890 2.2079131 2.2079131 2.2082983 2.2085667
-:EIG01156: 2.2085667 2.2088596 2.2088596 2.2098837 2.2098837
-:EIG01161: 2.2099916 2.2112108 2.2115391 2.2115391 2.2119522
-:EIG01166: 2.2126562 2.2136514 2.2136514 2.2151392 2.2163649
-:EIG01171: 2.2167020 2.2167020 2.2180855 2.2180855 2.2199723
-:EIG01176: 2.2202248 2.2202248 2.2207935 2.2207935 2.2211301
-:EIG01181: 2.2215848 2.2215848 2.2222703 2.2222703 2.2231730
-:EIG01186: 2.2246906 2.2252699 2.2252699 2.2287318 2.2306787
-:EIG01191: 2.2429833 2.2432070 2.2432070 2.2432840 2.2432840
-:EIG01196: 2.2446724 2.2446900 2.2446900 2.2482726 2.2482726
-
-:EIG01201: 2.2490595 2.2527178 2.2527178 2.2537953 2.2555895
-:EIG01206: 2.2555895 2.2563617 2.2575210 2.2601993 2.2601993
-:EIG01211: 2.2716852 2.2716852 2.2720157 2.2740196 2.2740196
-:EIG01216: 2.2743810 2.2924944 2.3050943 2.3050943 2.3060704
-:EIG01221: 2.3102373 2.3102373 2.3368703 2.3409747 2.3409747
-:EIG01226: 2.3436386 2.3436386 2.3442463 2.3462697 2.3481042
-:EIG01231: 2.3488216 2.3488216 2.3505485 2.3508148 2.3508148
-:EIG01236: 2.3547413 2.3560847 2.3560847 2.3568465 2.3568465
-:EIG01241: 2.3605214 2.3787532 2.3787532 2.3789977 2.3809834
-:EIG01246: 2.3809834 2.3866056 2.3947058 2.3947058 2.3951683
-
-:EIG01251: 2.3955572 2.3955572 2.3968616 2.3968616 2.3972417
-:EIG01256: 2.3983545 2.3985012 2.3991697 2.3991697 2.3992926
-:EIG01261: 2.3994338 2.3994338 2.4019138 2.4019138 2.4045595
-:EIG01266: 2.4045595 2.4096114 2.4096114 2.4096480 2.4126328
-:EIG01271: 2.4127562 2.4127562 2.4132857 2.4135227 2.4135227
-:EIG01276: 2.4142905 2.4160459 2.4160459 2.4161148 2.4174336
-:EIG01281: 2.4177707 2.4177707 2.4186144 2.4186144 2.4197954
-:EIG01286: 2.4197954 2.4202650 2.4206820 2.4206820 2.4211973
-:EIG01291: 2.4211973 2.4229933 2.4244351 2.4276189 2.4276189
-:EIG01296: 2.4312154 2.4360293 2.4397955 2.4403886 2.4405051
-
-:EIG01301: 2.4405051 2.4422380 2.4422380 2.4424897 2.4424897
-:EIG01306: 2.4426744 2.4426744 2.4442017 2.4510280 2.4510280
-:EIG01311: 2.4518179 2.4518199 2.4518199 2.4540968 2.4555441
-:EIG01316: 2.4555441 2.4605836 2.4620202 2.4620374 2.4620374
-:EIG01321: 2.4669923 2.4679123 2.4679123 2.4689395 2.4689395
-:EIG01326: 2.4697077 2.4713333 2.4713333 2.4728408 2.4729250
-:EIG01331: 2.4729250 2.4754208 2.4754208 2.4780336 2.4804967
-:EIG01336: 2.4830560 2.4830560 2.4839933 2.4889614 2.4906669
-:EIG01341: 2.4906669 2.4912407 2.4912407 2.4971435
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:WARN : RESULT OF INTEGRATION: 97.98679; SHOULD BE: 98.00000
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454829 -0.398884 2.00000000
-:BAN00090: 90 -0.437491 -0.396828 2.00000000
-:BAN00091: 91 -0.433476 -0.390882 2.00000000
-:BAN00092: 92 -0.395637 -0.369644 2.00000000
-:BAN00093: 93 -0.383108 -0.307515 2.00000000
-:BAN00094: 94 -0.382570 -0.307515 2.00000000
-:BAN00095: 95 -0.375903 -0.307194 2.00000000
-:BAN00096: 96 -0.340138 -0.299835 2.00000000
-:BAN00097: 97 -0.305749 -0.268300 2.00000000
-:BAN00098: 98 -0.221624 -0.204501 1.87416557
-:BAN00099: 99 -0.204581 -0.192835 0.09942008
-:BAN00100: 100 -0.197005 -0.192835 0.00000000
-:BAN00101: 101 -0.156322 -0.100024 0.00000000
-:BAN00102: 102 -0.099379 -0.071587 0.00000000
-:BAN00103: 103 -0.098542 -0.058567 0.00000000
-:BAN00104: 104 -0.090698 -0.043023 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2045433780
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.810534
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6536 1.1328 0.0207 0.0030 0.3775 0.4868 0.2685 0.0023 0.0044 0.0029 0.0011 0.0098
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6536 -1.1800 1.1328 -0.6478 0.0207 -0.8178 0.0030 -0.8294
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.10050 -5.31994 5.21943 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.968529
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6457 1.2883 0.0301 0.0043 0.4593 0.4797 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6457 -1.2803 1.2883 -0.7362 0.0301 -0.7475 0.0043 -0.8346
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52509 -0.53276 -2.52964 4.05476 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970518
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6454 1.2905 0.0300 0.0041 0.4583 0.4825 0.3494 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6454 -1.2757 1.2905 -0.7284 0.0300 -0.7638 0.0041 -0.8566
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.42862 -0.11951 -2.64207 4.07070 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981044
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0306 0.0042 0.4772 0.4791 0.3438 0.0031 0.0107 0.0109 0.0028 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0306 -0.7556 0.0042 -0.8500
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20821 -0.19377 -2.29509 4.50328 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982343
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3018 0.0307 0.0042 0.3464 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3018 -0.7216 0.0307 -0.7569 0.0042 -0.8518
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.41162 -2.10931 -2.30232 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.994089
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6460 1.3125 0.0309 0.0043 0.3631 0.4665 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6460 -1.2664 1.3125 -0.7124 0.0309 -0.7648 0.0043 -0.8538
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.73975 -1.45608 -2.28367 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987667
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3059 0.0308 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2761 1.3059 -0.7276 0.0308 -0.7618 0.0043 -0.8509
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60668 -2.31194 -2.29476 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982389
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3005 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3005 -0.7183 0.0309 -0.7429 0.0043 -0.8406
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.71811 -2.28765 -2.43044 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984632
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3039 0.0307 0.0042 0.3462 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3039 -0.7210 0.0307 -0.7570 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.44376 -2.28803 -2.15576 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983996
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0028 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2706 1.3028 -0.7222 0.0308 -0.7539 0.0043 -0.8488
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.61898 -2.30473 -2.31427 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982997
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3403 0.4800 0.4810 0.0087 0.0051 0.0027 0.0029 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3012 -0.7154 0.0308 -0.7415 0.0043 -0.8395
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70211 -2.31731 -2.38479 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986675
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3061 0.0307 0.0042 0.4789 0.4794 0.3481 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3061 -0.7146 0.0307 -0.7523 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.18630 -0.05258 -2.21055 4.39686 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988594
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3095 0.0307 0.0042 0.3538 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3095 -0.7053 0.0307 -0.7478 0.0042 -0.8439
-:VZZ013: EFG INSIDE SPHERE 13 = 4.167579 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 195.973586
-
-:SUM : SUM OF EIGENVALUES = -172.859729868
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 161.187303092 0.000000000 0.000000000 161.187303092
-
-:1S 001: 1S -19.800855688 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.031242980 2.357452618 20.898698487 0.000000000
-
-:1S 002: 1S -19.739388380 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.257163295 -35.017171546 -4.106733559 0.000000000
-
-:1S 003: 1S -19.734386826 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.551354831 -0.916277540 13.520342200 0.000000000
-
-:1S 004: 1S -19.721409933 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.129982416 0.000000000 0.000000000 -5.129982416
-
-:1S 005: 1S -19.719850577 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.451489987 0.000000000 0.000000000 -13.451489987
-
-:1S 006: 1S -19.705198851 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.379430873 0.000000000 0.000000000 1.379430873
-
-:1S 007: 1S -19.720462967 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.381953075 0.000000000 0.000000000 6.381953075
-
-:1S 008: 1S -19.714633779 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.507527381 0.000000000 0.000000000 -6.507527381
-
-:1S 009: 1S -19.718039854 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.337526295 0.000000000 0.000000000 -0.337526295
-
-:1S 010: 1S -19.717989788 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.489887498 0.000000000 0.000000000 -4.489887498
-
-:1S 011: 1S -19.711708360 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.236895295 -3.221444173 -4.128846058 0.000000000
-
-:1S 012: 1S -19.710596888 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700850541 Ry
-:CINT Core integral, Spin Up atom 1 1.99975931
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975404
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975384
-:CINT Core integral, Spin Up atom 8 1.99975403
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975400
-:CINT Core integral, Spin Up atom 12 1.99975388
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.745487 0.000000 122.810909 127.556396
-:RTO002: 2 4.607915 0.000000 122.764975 127.372890
-:RTO003: 3 4.607367 0.000000 122.763432 127.370800
-:RTO004: 4 4.606479 0.000000 122.758836 127.365315
-:RTO005: 5 4.604792 0.000000 122.758595 127.363387
-:RTO006: 6 4.605693 0.000000 122.752166 127.357859
-:RTO007: 7 4.610118 0.000000 122.755524 127.365642
-:RTO008: 8 4.610567 0.000000 122.758354 127.368920
-:RTO009: 9 4.604219 0.000000 122.757618 127.361837
-:RTO010: 10 4.607927 0.000000 122.757441 127.365369
-:RTO011: 11 4.610034 0.000000 122.757959 127.367993
-:RTO012: 12 4.601979 0.000000 122.756737 127.358716
-:RTO013: 13 4.590499 0.000000 122.756621 127.347120
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4184683
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8102926
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9682838
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9702722
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807973
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9820951
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9938429
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9874204
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9821427
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9843853
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9837505
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9827509
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9864289
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9883486
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.96155
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4315721
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8218103
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693658
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705307
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808584
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813294
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9927913
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872820
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819931
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834300
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836164
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826071
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853832
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870205
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0138599
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013317
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005582
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003045
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0009759
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0013037
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002765
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002839
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0011715
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0002770
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002829
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0012743
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0016107
-
-:DIS : CHARGE DISTANCE ( 0.0138599 for atom 1 spin 1) 0.0015861
-:BIG check (qbig,qrms,qtot) 0.462D-02 0.250D-02 0.159D-02
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 14 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70130 DISTAN 2.024E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33959 DISTAN 6.869E-02 %
- Step History
- 1 2.0000E-01 4.8849E-01 3.7869E-01 1.0000E+00
- 2 2.0000E-01 4.8080E-01 3.4223E-01 1.0000E+00
- 3 2.0000E-01 1.4427E+00 4.3877E-01 1.0000E+00
- 4 2.0000E-01 5.7253E-01 3.2936E-01 1.0000E+00
- 5 2.0000E-01 7.5844E-01 2.5770E-01 1.0000E+00
- 6 2.0000E-01 1.7809E+00 2.0308E-01 1.0000E+00
- 7 1.6309E-01 4.8987E-01 6.9481E-02 1.0000E+00
- 8 1.7867E-01 4.8987E-01 6.6898E-02 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 6
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 1.647130E+00 0.000000E+00 6.075034E-01 5.266049E+00 5.951272E+00 0.000000E+00
- 2 5.506432E-01 0.000000E+00 6.879231E-01 1.555257E+00 2.995393E+00 0.000000E+00
- 3 4.115643E-01 0.000000E+00 1.750758E-01 6.790508E-01 1.167790E+00 0.000000E+00
- 4 8.151967E-02 0.000000E+00 8.417155E-01 3.301616E-01 4.070488E-01 0.000000E+00
- 5 2.379921E-02 0.000000E+00 9.380728E-02 1.526200E-01 1.695661E-01 0.000000E+00
- 6 5.979510E-04 0.000000E+00 6.139347E-02 1.263028E-02 1.832544E-02 0.000000E+00
- 7 -2.612611E-05 0.000000E+00 2.171864E-01 3.750423E-03 4.400498E-03 0.000000E+00
- 8 -6.733051E-04 0.000000E+00 2.994956E-02 4.816296E-04 7.589137E-04 0.000000E+00
-
-:INFO : <Y>/<S> 0.184D+01 0.320D+01
-:INFO : Ratio Explained 4.068E-04
-Expected diagonalization 5.2665E+00 1.8772E-03
-:INFO : Singular value 6.022E+00 Weight 1.000E+00 Projections 1.421E-03 -5.719E-02
-:INFO : Singular value 2.972E+00 Weight 1.000E+00 Projections -6.232E-03 -1.278E-02
-:INFO : Singular value 1.170E+00 Weight 1.000E+00 Projections 2.478E-02 -8.247E-03
-:INFO : Singular value 4.062E-01 Weight 1.000E+00 Projections -7.982E-03 -8.751E-03
-:INFO : Singular value 1.690E-01 Weight 9.999E-01 Projections -3.870E-02 -3.402E-02
-:INFO : Singular value 1.851E-02 Weight 9.898E-01 Projections 2.240E-02 4.797E-02
-:INFO : Singular value 4.373E-03 Weight 8.444E-01 Projections 5.400E-03 -9.879E-02
-:INFO : Singular value 7.551E-04 Weight 1.393E-01 Projections 1.264E-01 4.400E-02
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 9.80 4.047E-01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 2.43 1.616E+01
-:INFOA : Angle MSEC to MSR1 Cauchy 0.99
-:INFO : Bounds 0.139D+00 0.200D+00 0.262D+01 0.139D+00
-:DIRM : MEMORY 8/8 RESCALE 10.52 RED 1.789 PRED 0.067 NEXT 0.057 COND 6.98E-01
-:INFOA : Angle MSEC to MSR1 Full 34.23
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 2.684E-03 |PRATT|= 1.001E-01 ANGLE= 44.1 DEGREES
-:DIRQ : |MSR1|= 2.564E-03 |PRATT|= 9.232E-02 ANGLE= 46.1 DEGREES
-:DIR : |MSR1|= 3.712E-03 |PRATT|= 1.362E-01 ANGLE= 45.1 DEGREES
-:MIX : MSR1 REGULARIZATION: 1.88E-03 GREED: 0.139 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4295810
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8218090
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693923
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705778
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9809020
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813808
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928707
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873312
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820276
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834860
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836560
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826333
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9854241
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870577
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22167361
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 24.696 0.000 0.000 -24.696 partial forces
-:FOR002: 2.ATOM 50.425 -50.231 4.416 0.000 partial forces
-:FOR003: 3.ATOM 10.602 -0.063 10.602 0.000 partial forces
-:FOR004: 4.ATOM 6.388 -5.373 -3.455 0.000 partial forces
-:FOR005: 5.ATOM 4.009 0.000 0.000 4.009 partial forces
-:FOR006: 6.ATOM 34.344 0.000 0.000 34.344 partial forces
-:FOR007: 7.ATOM 2.695 0.000 0.000 -2.695 partial forces
-:FOR008: 8.ATOM 9.104 0.000 0.000 -9.104 partial forces
-:FOR009: 9.ATOM 4.767 0.000 0.000 4.767 partial forces
-:FOR010: 10.ATOM 0.676 0.000 0.000 0.676 partial forces
-:FOR011: 11.ATOM 1.867 0.000 0.000 1.867 partial forces
-:FOR012: 12.ATOM 3.280 1.804 2.740 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.348 21.387 0.000 partial forces
-:FCA002: 2.ATOM -50.231 4.416 0.000 partial forces
-:FCA003: 3.ATOM -0.063 10.602 0.000 partial forces
-:FCA004: 4.ATOM -5.373 -3.455 0.000 partial forces
-:FCA005: 5.ATOM 2.005 3.472 0.000 partial forces
-:FCA006: 6.ATOM 17.172 29.742 0.000 partial forces
-:FCA007: 7.ATOM -2.695 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.552 -7.885 0.000 partial forces
-:FCA009: 9.ATOM 4.767 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.338 0.585 0.000 partial forces
-:FCA011: 11.ATOM 1.867 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.804 2.740 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.257980372 14.257980372 0.000000000 partial forces
-:FGL002: 2.ATOM -58.001955448 -24.585419989 0.000000000 partial forces
-:FGL003: 3.ATOM -0.073225531 10.564982817 0.000000000 partial forces
-:FGL004: 4.ATOM -6.204673076 -6.556945152 0.000000000 partial forces
-:FGL005: 5.ATOM 2.314841874 4.629683748 0.000000000 partial forces
-:FGL006: 6.ATOM 19.828326365 39.656652730 0.000000000 partial forces
-:FGL007: 7.ATOM -3.112346333 -1.556173167 0.000000000 partial forces
-:FGL008: 8.ATOM -5.256450487 -10.512900974 0.000000000 partial forces
-:FGL009: 9.ATOM 5.504485341 2.752242670 0.000000000 partial forces
-:FGL010: 10.ATOM 0.390256467 0.780512933 0.000000000 partial forces
-:FGL011: 11.ATOM 2.156146011 1.078073006 0.000000000 partial forces
-:FGL012: 12.ATOM 2.083131638 3.781137432 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE016: 16. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11494E+01
-:EFG001: EFG = 4.74670 *10**21 V / m**2
- V20 TOT/SRF= 4.11077 0.19238
- V22 TOT/SRF= 1.26035 -1.00221
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11300 0.00000 0.00000 -1.11300 0.00000 0.00000
- 0.00000 -3.63371 0.00000 0.00000 -3.63371 0.00000
- 0.00000 0.00000 4.74670 0.00000 0.00000 4.74670
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.53104
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11748E+01
-:EFG002: EFG = 2.22271 *10**21 V / m**2
- V20 TOT/SRF= 1.92493 -1.05232
- V22 TOT/SRF= 0.36937 -0.09790
- V22M TOT/SRF= -0.54335 -0.04466
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74199 -0.54335 0.00000 -0.45435 0.00000 0.00000
- -0.54335 -1.48072 0.00000 0.00000 -1.76837 0.00000
- 0.00000 0.00000 2.22271 0.00000 0.00000 2.22271
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5294 0.0000
- -0.5294 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59118
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11713E+01
-:EFG003: EFG = 2.31156 *10**21 V / m**2
- V20 TOT/SRF= 2.00187 -1.00543
- V22 TOT/SRF= 0.54225 -0.00461
- V22M TOT/SRF= -0.09192 0.02146
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61353 -0.09192 0.00000 -0.60579 0.00000 0.00000
- -0.09192 -1.69803 0.00000 0.00000 -1.70577 0.00000
- 0.00000 0.00000 2.31156 0.00000 0.00000 2.31156
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0842 0.0000
- -0.0842 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47586
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11651E+01
-:EFG004: EFG = 2.69914 *10**21 V / m**2
- V20 TOT/SRF= 2.33753 -0.99682
- V22 TOT/SRF= 0.03105 -0.01043
- V22M TOT/SRF= -0.18103 -0.00019
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31852 -0.18103 0.00000 -1.16590 0.00000 0.00000
- -0.18103 -1.38063 0.00000 0.00000 -1.53324 0.00000
- 0.00000 0.00000 2.69914 0.00000 0.00000 2.69914
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8431 0.0000
- -0.8431 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13610
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11640E+01
-:EFG005: EFG = 2.63504 *10**21 V / m**2
- V20 TOT/SRF= -1.21698 0.50194
- V22 TOT/SRF= 1.93241 -0.86180
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63504 0.00000 0.00000 2.63504 0.00000 0.00000
- 0.00000 -1.22979 0.00000 0.00000 -1.22979 0.00000
- 0.00000 0.00000 -1.40525 0.00000 0.00000 -1.40525
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06659
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11578E+01
-:EFG006: EFG = 1.90756 *10**21 V / m**2
- V20 TOT/SRF= -1.16157 0.53913
- V22 TOT/SRF= 1.23693 -0.95240
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90756 0.00000 0.00000 1.90756 0.00000 0.00000
- 0.00000 -0.56630 0.00000 0.00000 -0.56630 0.00000
- 0.00000 0.00000 -1.34126 0.00000 0.00000 -1.34126
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40625
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11685E+01
-:EFG007: EFG = 2.77776 *10**21 V / m**2
- V20 TOT/SRF= -1.21743 0.48680
- V22 TOT/SRF= 2.07487 -0.88564
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77776 0.00000 0.00000 2.77776 0.00000 0.00000
- 0.00000 -1.37198 0.00000 0.00000 -1.37198 0.00000
- 0.00000 0.00000 -1.40577 0.00000 0.00000 -1.40577
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01216
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11590E+01
-:EFG008: EFG = 2.91478 *10**21 V / m**2
- V20 TOT/SRF= -1.30462 0.50420
- V22 TOT/SRF= 2.16156 -0.84683
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91478 0.00000 0.00000 2.91478 0.00000 0.00000
- 0.00000 -1.40834 0.00000 0.00000 -1.40834 0.00000
- 0.00000 0.00000 -1.50645 0.00000 0.00000 -1.50645
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03366
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11636E+01
-:EFG009: EFG = 2.66397 *10**21 V / m**2
- V20 TOT/SRF= -1.09811 0.50128
- V22 TOT/SRF= 2.02998 -0.86327
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66397 0.00000 0.00000 2.66397 0.00000 0.00000
- 0.00000 -1.39599 0.00000 0.00000 -1.39599 0.00000
- 0.00000 0.00000 -1.26798 0.00000 0.00000 -1.26798
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04805
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11636E+01
-:EFG010: EFG = 2.81547 *10**21 V / m**2
- V20 TOT/SRF= -1.22221 0.49592
- V22 TOT/SRF= 2.10982 -0.85686
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81547 0.00000 0.00000 2.81547 0.00000 0.00000
- 0.00000 -1.40418 0.00000 0.00000 -1.40418 0.00000
- 0.00000 0.00000 -1.41129 0.00000 0.00000 -1.41129
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00253
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90153 *10**21 V / m**2
- V20 TOT/SRF= -1.29071 0.48528
- V22 TOT/SRF= 2.15633 -0.85542
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90153 0.00000 0.00000 2.90153 0.00000 0.00000
- 0.00000 -1.41114 0.00000 0.00000 -1.41114 0.00000
- 0.00000 0.00000 -1.49039 0.00000 0.00000 -1.49039
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02731
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11576E+01
-:EFG012: EFG = 2.61317 *10**21 V / m**2
- V20 TOT/SRF= 2.26307 -1.00605
- V22 TOT/SRF= 0.02306 0.01017
- V22M TOT/SRF= -0.04270 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28353 -0.04270 0.00000 -1.25806 0.00000 0.00000
- -0.04270 -1.32964 0.00000 0.00000 -1.35511 0.00000
- 0.00000 0.00000 2.61317 0.00000 0.00000 2.61317
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5965 0.0000
- -0.5965 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.8
-
-:ETA012: ASYMM. ETA = 0.03714
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11490E+01
-:EFG013: EFG = 2.38468 *10**21 V / m**2
- V20 TOT/SRF= 2.06519 -1.02345
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19234 0.00000 0.00000 -1.19234 0.00000 0.00000
- 0.00000 -1.19234 0.00000 0.00000 -1.19234 0.00000
- 0.00000 0.00000 2.38468 0.00000 0.00000 2.38468
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 187.329646232 0.000000000 0.000000000 -187.329646232
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.112087923 -52.532207057 -16.664616914 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.202482385 35.213395612 14.813724373 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.473285825 -4.373629425 -16.917064851 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.254221039 0.000000000 0.000000000 9.254221039
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 47.838950108 0.000000000 0.000000000 47.838950108
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 3.973334252 0.000000000 0.000000000 -3.973334252
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.455356566 0.000000000 0.000000000 -15.455356566
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.281632084 0.000000000 0.000000000 11.281632084
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.029219754 0.000000000 0.000000000 1.029219754
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.291626151 0.000000000 0.000000000 6.291626151
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.458071392 4.962931690 6.848962017 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8709215E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8709215E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904047E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904047E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7904828E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7904828E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7865485E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7865485E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7892437E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7892437E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8144786E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8144786E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7891705E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7891705E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7882842E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7882842E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7910836E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7910836E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7888259E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7888259E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7886002E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7886002E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7953540E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7953540E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7975877E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7975877E-03
-:DEN : DENSITY INTEGRAL = -1608.27531504 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69343 0.12966
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83303 -2.69343 -1.13960 v5,v5c,v5x -0.01344 0.12966 -0.14310
-:VZERY:v0,v0c,v0x -0.17555 0.00000 -0.17555 v5,v5c,v5x -0.17555 0.00000 -0.17555
-:VZERX:v0,v0c,v0x -0.27568 -0.08305 -0.19263 v5,v5c,v5x -0.12076 0.04149 -0.16225
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1800
- APW+lo
-:E1_0001: E( 1)= -0.6480
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7120
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4045
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7050
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6640942 -1.6009270 -1.6009270 -1.5963539 -1.5963539
-:EIG00006: -1.5953667 -1.5628613 -1.4622694 -1.4614729 -1.4614729
-:EIG00011: -1.4549897 -1.4549897 -1.4312093 -1.3945887 -1.3945887
-:EIG00016: -1.3930698 -1.3866384 -1.3866384 -1.3282180 -1.2342354
-:EIG00021: -1.2325908 -1.2325908 -1.2290391 -1.2290391 -1.1864672
-:EIG00026: -1.1571342 -1.1569173 -1.1569173 -1.1369206 -1.1369206
-:EIG00031: -1.0988379 -1.0578475 -1.0567680 -1.0567680 -1.0362604
-:EIG00036: -1.0362604 -0.9589434 -0.8802899 -0.8802899 -0.8802156
-:EIG00041: -0.8737658 -0.8737658 -0.8671808 -0.8656410 -0.8630124
-:EIG00046: -0.8630124 -0.8281240 -0.8281240 -0.7739691 -0.7623252
-
-:EIG00051: -0.7585218 -0.7566515 -0.7566515 -0.7292391 -0.7292391
-:EIG00056: -0.7130421 -0.6842369 -0.6842369 -0.6805053 -0.6805053
-:EIG00061: -0.6802992 -0.6696491 -0.6686383 -0.6686383 -0.6651974
-:EIG00066: -0.6651974 -0.6651176 -0.6648365 -0.6624143 -0.6624143
-:EIG00071: -0.6466013 -0.5838241 -0.5838241 -0.5424784 -0.5359071
-:EIG00076: -0.5359071 -0.5321613 -0.5255036 -0.5243680 -0.5243680
-:EIG00081: -0.5216321 -0.5216321 -0.5114500 -0.4977632 -0.4565334
-:EIG00086: -0.4565334 -0.4561751 -0.4547569 -0.4547569 -0.4333576
-:EIG00091: -0.4333576 -0.3955769 -0.3074068 -0.3074068 -0.3071227
-:EIG00096: -0.3056661 -0.3056661 -0.2209322 -0.1930216 -0.1930216
-
-:EIG00101: -0.0999485 -0.0984314 -0.0984314 -0.0906220 -0.0906220
-:EIG00106: -0.0372749 0.0422104 0.0422104 0.0469777 0.0489955
-:EIG00111: 0.0526501 0.0526501 0.1019329 0.1091133 0.1092525
-:EIG00116: 0.1411062 0.1411623 0.1411623 0.1441670 0.1441670
-:EIG00121: 0.1535286 0.1724462 0.1794420 0.1794420 0.1857120
-:EIG00126: 0.1857120 0.1885119 0.1975442 0.1983465 0.1983465
-:EIG00131: 0.2001699 0.2001699 0.2010962 0.2034897 0.2062587
-:EIG00136: 0.2062587 0.2070363 0.2070363 0.2086801 0.2132541
-:EIG00141: 0.2816966 0.2822321 0.2843107 0.2843107 0.2852281
-:EIG00146: 0.2852281 0.3065944 0.3076534 0.3076534 0.3099476
-
-:EIG00151: 0.3099476 0.3129823 0.3252859 0.3308289 0.3314319
-:EIG00156: 0.3314319 0.3332774 0.3332774 0.3384224 0.3394975
-:EIG00161: 0.3394975 0.3402929 0.3432474 0.3467739 0.3467739
-:EIG00166: 0.3671377 0.3867732 0.3893810 0.3893810 0.3894106
-:EIG00171: 0.3896087 0.3896087 0.3926597 0.3994359 0.3994359
-:EIG00176: 0.4007018 0.4007018 0.4009240 0.4025515 0.4061217
-:EIG00181: 0.4061217 0.4066427 0.4101851 0.4101851 0.4248697
-:EIG00186: 0.4263707 0.4263707 0.4281767 0.4281767 0.4286356
-:EIG00191: 0.4340552 0.4340552 0.4345693 0.4345693 0.4348226
-:EIG00196: 0.4390407 0.4420247 0.4503366 0.4503366 0.4620372
-
-:EIG00201: 0.4620372 0.4656360 0.4656360 0.4657550 0.4729050
-:EIG00206: 0.4729050 0.4736750 0.4736750 0.4738503 0.4746364
-:EIG00211: 0.4806503 0.4822301 0.4822301 0.4851090 0.4851090
-:EIG00216: 0.4875187 0.4875727 0.4875727 0.4879799 0.4879799
-:EIG00221: 0.4881382 0.4884506 0.4958324 0.4973520 0.4973520
-:EIG00226: 0.4988315 0.4988315 0.4989157 0.5003989 0.5003989
-:EIG00231: 0.5017617 0.5022527 0.5022527 0.5061240 0.5570437
-:EIG00236: 0.5688565 0.5712841 0.5712841 0.5713791 0.5718943
-:EIG00241: 0.5718943 0.5941282 0.5968026 0.5971953 0.5971953
-:EIG00246: 0.5986435 0.5986435 0.5997249 0.6015711 0.6015711
-
-:EIG00251: 0.6053288 0.6053288 0.6058124 0.6067612 0.6072361
-:EIG00256: 0.6187471 0.6187471 0.6192985 0.6193585 0.6194097
-:EIG00261: 0.6194097 0.6242424 0.6266579 0.6266579 0.6308744
-:EIG00266: 0.6313993 0.6313993 0.6326662 0.6358987 0.6358987
-:EIG00271: 0.6462305 0.6474621 0.6474621 0.6505644 0.6505644
-:EIG00276: 0.6508971 0.6522256 0.6522256 0.6664794 0.6744959
-:EIG00281: 0.6744959 0.6748193 0.6748193 0.6753686 0.6759104
-:EIG00286: 0.6820788 0.6871417 0.6871417 0.6882780 0.6882780
-:EIG00291: 0.6891232 0.6897200 0.6897200 0.6922345 0.6936659
-:EIG00296: 0.6936659 0.6957323 0.7002637 0.7003317 0.7009360
-
-:EIG00301: 0.7012957 0.7012957 0.7023263 0.7023263 0.7060573
-:EIG00306: 0.7121737 0.7133105 0.7133105 0.7145079 0.7145941
-:EIG00311: 0.7145941 0.7174532 0.7174532 0.7178348 0.7182538
-:EIG00316: 0.7182538 0.7187123 0.7187123 0.7245480 0.7668643
-:EIG00321: 0.7675380 0.7675380 0.7685472 0.7688055 0.7688055
-:EIG00326: 0.7748202 0.7751075 0.7768622 0.7768622 0.7780954
-:EIG00331: 0.7780954 0.7784494 0.7839945 0.7868079 0.7876465
-:EIG00336: 0.7876465 0.7877285 0.7877285 0.7885995 0.7885995
-:EIG00341: 0.7888747 0.7893696 0.7895006 0.7895006 0.7997691
-:EIG00346: 0.8075720 0.8083433 0.8083433 0.8086478 0.8086478
-
-:EIG00351: 0.8091583 0.8095615 0.8095615 0.8102082 0.8111643
-:EIG00356: 0.8111643 0.8143550 0.8143550 0.8366165 0.8548707
-:EIG00361: 0.8590044 0.8590044 0.8624920 0.8624920 0.8630540
-:EIG00366: 0.8633441 0.8633441 0.8635094 0.8651703 0.8651703
-:EIG00371: 0.8691718 0.8691718 0.8694601 0.8719934 0.8757894
-:EIG00376: 0.8757894 0.8769741 0.8769741 0.8777817 0.8778687
-:EIG00381: 0.8782129 0.8798738 0.8803905 0.8803905 0.8820122
-:EIG00386: 0.8824870 0.8824870 0.9019224 0.9019224 0.9028875
-:EIG00391: 0.9028875 0.9029576 0.9029576 0.9034605 0.9037013
-:EIG00396: 0.9048259 0.9051953 0.9051953 0.9067439 0.9078795
-
-:EIG00401: 0.9087197 0.9087197 0.9109387 0.9109387 0.9113655
-:EIG00406: 0.9209687 0.9209687 0.9222600 0.9276058 0.9276058
-:EIG00411: 0.9280441 0.9293035 0.9293035 0.9511947 0.9574663
-:EIG00416: 0.9574663 0.9582746 0.9584279 0.9587077 0.9587077
-:EIG00421: 0.9604112 0.9604112 0.9631170 0.9698452 0.9698452
-:EIG00426: 0.9800579 0.9802125 0.9802125 0.9806091 0.9832526
-:EIG00431: 0.9832526 0.9937068 0.9953556 0.9963065 0.9963984
-:EIG00436: 0.9963984 0.9974427 0.9974427 0.9978360 0.9992666
-:EIG00441: 0.9992666 1.0016432 1.0016432 1.0041183 1.0115120
-:EIG00446: 1.0115120 1.0115699 1.0135068 1.0135068 1.0161761
-
-:EIG00451: 1.0220481 1.0220481 1.0239702 1.0267427 1.0323610
-:EIG00456: 1.0323610 1.0328626 1.0328626 1.0348064 1.0351055
-:EIG00461: 1.0351055 1.0362551 1.0369889 1.0409269 1.0409269
-:EIG00466: 1.0464061 1.0464061 1.0496732 1.0579242 1.0611799
-:EIG00471: 1.0612310 1.0612310 1.0624384 1.0624384 1.0642921
-:EIG00476: 1.0642921 1.0643311 1.0712887 1.0712887 1.0804437
-:EIG00481: 1.0975939 1.1298424 1.1298922 1.1298922 1.1340371
-:EIG00486: 1.1340371 1.1493994 1.1527339 1.1527339 1.1558767
-:EIG00491: 1.1564138 1.1564138 1.1575286 1.1583978 1.1583978
-:EIG00496: 1.1595271 1.1595271 1.1662903 1.1755356 1.1822098
-
-:EIG00501: 1.1838394 1.1838394 1.1845667 1.1847946 1.1847946
-:EIG00506: 1.1885933 1.1939212 1.1994753 1.1994753 1.2012134
-:EIG00511: 1.2039037 1.2039037 1.2083012 1.2083012 1.2093830
-:EIG00516: 1.2094626 1.2094626 1.2120750 1.2123443 1.2132781
-:EIG00521: 1.2132781 1.2147386 1.2148506 1.2148506 1.2151703
-:EIG00526: 1.2151703 1.2165731 1.2165731 1.2185358 1.2232599
-:EIG00531: 1.2232599 1.2237460 1.2240708 1.2271855 1.2273112
-:EIG00536: 1.2273112 1.2285754 1.2285754 1.2309830 1.2379351
-:EIG00541: 1.2379351 1.2391687 1.2401734 1.2404323 1.2405601
-:EIG00546: 1.2405601 1.2410361 1.2410361 1.2412275 1.2412275
-
-:EIG00551: 1.2416565 1.2433126 1.2435592 1.2435592 1.2509824
-:EIG00556: 1.2509824 1.2544213 1.2586374 1.2713108 1.2713108
-:EIG00561: 1.2729150 1.2739679 1.2739679 1.2772834 1.2779426
-:EIG00566: 1.2779426 1.2797527 1.2807703 1.2807703 1.2819413
-:EIG00571: 1.2946057 1.2952418 1.2972328 1.2972328 1.2997058
-:EIG00576: 1.2997058 1.3016873 1.3016873 1.3034100 1.3155419
-:EIG00581: 1.3159929 1.3159929 1.3170613 1.3196741 1.3196741
-:EIG00586: 1.3226331 1.3226331 1.3242034 1.3242034 1.3248556
-:EIG00591: 1.3263270 1.3270337 1.3270337 1.3312754 1.3342644
-:EIG00596: 1.3361942 1.3361942 1.3473462 1.3481673 1.3482109
-
-:EIG00601: 1.3482109 1.3488829 1.3488829 1.3495210 1.3495210
-:EIG00606: 1.3500830 1.3500830 1.3509315 1.3509315 1.3512145
-:EIG00611: 1.3584707 1.3584707 1.3588057 1.3605605 1.3623187
-:EIG00616: 1.3623187 1.3632014 1.3646562 1.3707363 1.3707363
-:EIG00621: 1.3709716 1.3720267 1.3720267 1.3729808 1.3729808
-:EIG00626: 1.3740496 1.3757849 1.3757849 1.3767562 1.3769057
-:EIG00631: 1.3781520 1.3781520 1.3791882 1.3818459 1.3818579
-:EIG00636: 1.3818579 1.3839431 1.3839431 1.3842269 1.3842269
-:EIG00641: 1.3846248 1.3848574 1.3848574 1.3849119 1.3902648
-:EIG00646: 1.3964916 1.3964916 1.3971864 1.4168181 1.4172475
-
-:EIG00651: 1.4172475 1.4173808 1.4202008 1.4265694 1.4265694
-:EIG00656: 1.4274892 1.4274892 1.4321682 1.4321682 1.4327256
-:EIG00661: 1.4345930 1.4345930 1.4351291 1.4351291 1.4356886
-:EIG00666: 1.4369791 1.4372379 1.4422269 1.4445644 1.4445644
-:EIG00671: 1.4473931 1.4510059 1.4510059 1.4514841 1.4514841
-:EIG00676: 1.4531148 1.4531148 1.4535969 1.4619479 1.4619479
-:EIG00681: 1.4627529 1.4651518 1.4697000 1.4697000 1.4719626
-:EIG00686: 1.4734647 1.4734647 1.4737554 1.4737554 1.4740477
-:EIG00691: 1.4753967 1.4798767 1.4798767 1.4806059 1.4902792
-:EIG00696: 1.4906252 1.4906252 1.4926570 1.4926570 1.4963876
-
-:EIG00701: 1.4963876 1.4964269 1.4984441 1.5022071 1.5022071
-:EIG00706: 1.5041711 1.5041711 1.5045924 1.5049389 1.5055792
-:EIG00711: 1.5055792 1.5066358 1.5066358 1.5067627 1.5070135
-:EIG00716: 1.5070135 1.5072224 1.5244540 1.5244540 1.5258245
-:EIG00721: 1.5258580 1.5258580 1.5262674 1.5277705 1.5277705
-:EIG00726: 1.5298342 1.5416314 1.5416314 1.5425787 1.5472383
-:EIG00731: 1.5549245 1.5550013 1.5550013 1.5564188 1.5564188
-:EIG00736: 1.5579212 1.5591575 1.5693615 1.5693615 1.5726117
-:EIG00741: 1.5726117 1.5749401 1.5749401 1.5762390 1.5770970
-:EIG00746: 1.5770970 1.5772524 1.5776069 1.5776069 1.5776469
-
-:EIG00751: 1.5820081 1.5828092 1.5843917 1.5843917 1.5846335
-:EIG00756: 1.5861219 1.5861219 1.5887170 1.5964390 1.6006216
-:EIG00761: 1.6006216 1.6039611 1.6040632 1.6040632 1.6052496
-:EIG00766: 1.6052496 1.6052925 1.6067363 1.6090147 1.6090147
-:EIG00771: 1.6099393 1.6099393 1.6107234 1.6165255 1.6181566
-:EIG00776: 1.6181566 1.6294458 1.6349907 1.6349907 1.6388868
-:EIG00781: 1.6388868 1.6399162 1.6402595 1.6420209 1.6420209
-:EIG00786: 1.6483660 1.6484159 1.6484159 1.6491629 1.6505815
-:EIG00791: 1.6505815 1.6512325 1.6515509 1.6515509 1.6525322
-:EIG00796: 1.6531913 1.6531913 1.6538617 1.6538617 1.6549401
-
-:EIG00801: 1.6590557 1.6599866 1.6599866 1.6613311 1.6613311
-:EIG00806: 1.6622118 1.6626149 1.6626149 1.6630125 1.6640398
-:EIG00811: 1.6640398 1.6646889 1.6647047 1.6647047 1.6679919
-:EIG00816: 1.6720506 1.6768624 1.6768624 1.6790738 1.6924665
-:EIG00821: 1.6964101 1.6974255 1.6974255 1.6977910 1.6977910
-:EIG00826: 1.6989896 1.6989896 1.7018784 1.7018784 1.7033546
-:EIG00831: 1.7042831 1.7242229 1.7254332 1.7254332 1.7258638
-:EIG00836: 1.7258638 1.7297702 1.7387704 1.7552146 1.7554420
-:EIG00841: 1.7554420 1.7562619 1.7562619 1.7580945 1.7580945
-:EIG00846: 1.7581833 1.7595476 1.7595476 1.7604648 1.7604648
-
-:EIG00851: 1.7609056 1.7634495 1.7686102 1.7686102 1.7707056
-:EIG00856: 1.7716633 1.7716633 1.7745398 1.7759891 1.7759891
-:EIG00861: 1.7806858 1.7863350 1.7868269 1.7869790 1.7869790
-:EIG00866: 1.7870352 1.7870352 1.7879904 1.7888109 1.7888109
-:EIG00871: 1.7889513 1.7889952 1.7889952 1.7903497 1.7903497
-:EIG00876: 1.7942105 1.7942105 1.7953160 1.7953160 1.7966572
-:EIG00881: 1.7974269 1.8013932 1.8015456 1.8015456 1.8075704
-:EIG00886: 1.8119749 1.8289132 1.8289397 1.8289397 1.8296747
-:EIG00891: 1.8296747 1.8332747 1.8373382 1.8373382 1.8379102
-:EIG00896: 1.8393538 1.8393538 1.8448662 1.8448662 1.8455380
-
-:EIG00901: 1.8491317 1.8527895 1.8527895 1.8585219 1.8623764
-:EIG00906: 1.8623764 1.8683935 1.8683935 1.8710742 1.8715653
-:EIG00911: 1.8717640 1.8717640 1.8727905 1.8727905 1.8814724
-:EIG00916: 1.8867037 1.8867037 1.8893758 1.8896164 1.8896164
-:EIG00921: 1.8934107 1.8959433 1.8959433 1.9015345 1.9015345
-:EIG00926: 1.9030943 1.9035028 1.9035028 1.9038385 1.9039995
-:EIG00931: 1.9039995 1.9052494 1.9065639 1.9106356 1.9106437
-:EIG00936: 1.9106437 1.9215740 1.9215740 1.9242624 1.9250728
-:EIG00941: 1.9251922 1.9251922 1.9257147 1.9257147 1.9281150
-:EIG00946: 1.9281150 1.9286198 1.9312300 1.9396128 1.9396128
-
-:EIG00951: 1.9396391 1.9409676 1.9409676 1.9444697 1.9444697
-:EIG00956: 1.9459635 1.9471331 1.9471331 1.9472645 1.9488332
-:EIG00961: 1.9526277 1.9526277 1.9534288 1.9534288 1.9534679
-:EIG00966: 1.9558321 1.9559658 1.9559658 1.9571958 1.9576132
-:EIG00971: 1.9576132 1.9576666 1.9604648 1.9625103 1.9634414
-:EIG00976: 1.9634414 1.9651689 1.9658370 1.9658370 1.9676472
-:EIG00981: 1.9679892 1.9679892 1.9693718 1.9699365 1.9699365
-:EIG00986: 1.9704969 1.9711228 1.9711228 1.9741602 1.9741602
-:EIG00991: 1.9743290 1.9743290 1.9763535 1.9763535 1.9765579
-:EIG00996: 1.9811463 1.9818133 1.9888744 1.9888744 1.9921049
-
-:EIG01001: 1.9963064 1.9963064 1.9979673 1.9979673 2.0090446
-:EIG01006: 2.0090446 2.0090530 2.0096762 2.0180022 2.0214613
-:EIG01011: 2.0214613 2.0222464 2.0223137 2.0230028 2.0233214
-:EIG01016: 2.0233214 2.0246213 2.0246213 2.0263159 2.0263159
-:EIG01021: 2.0349445 2.0450394 2.0450394 2.0463992 2.0475650
-:EIG01026: 2.0475751 2.0475751 2.0481262 2.0486831 2.0487334
-:EIG01031: 2.0487334 2.0507918 2.0507918 2.0514847 2.0530388
-:EIG01036: 2.0530388 2.0545322 2.0545322 2.0584592 2.0584592
-:EIG01041: 2.0590030 2.0611524 2.0615427 2.0615427 2.0623333
-:EIG01046: 2.0623333 2.0644745 2.0646354 2.0649313 2.0649313
-
-:EIG01051: 2.0714546 2.0723378 2.0723378 2.0739500 2.0741601
-:EIG01056: 2.0741601 2.0920461 2.0933756 2.0933756 2.0970226
-:EIG01061: 2.0996258 2.0996258 2.1066794 2.1086395 2.1086395
-:EIG01066: 2.1093757 2.1103064 2.1103064 2.1104050 2.1111916
-:EIG01071: 2.1117652 2.1117652 2.1158778 2.1158778 2.1165885
-:EIG01076: 2.1170738 2.1170738 2.1174971 2.1174971 2.1179845
-:EIG01081: 2.1213402 2.1218145 2.1218145 2.1229159 2.1229159
-:EIG01086: 2.1229472 2.1275778 2.1401297 2.1401297 2.1503433
-:EIG01091: 2.1503433 2.1507871 2.1516899 2.1516899 2.1534854
-:EIG01096: 2.1535166 2.1538072 2.1566729 2.1566729 2.1592439
-
-:EIG01101: 2.1592439 2.1596860 2.1620302 2.1620302 2.1626714
-:EIG01106: 2.1626714 2.1630288 2.1631250 2.1631250 2.1632941
-:EIG01111: 2.1635782 2.1649705 2.1649705 2.1653876 2.1653876
-:EIG01116: 2.1698475 2.1701456 2.1703731 2.1703731 2.1704826
-:EIG01121: 2.1721495 2.1721495 2.1756879 2.1763255 2.1763255
-:EIG01126: 2.1820340 2.1837395 2.1837395 2.1842792 2.1853230
-:EIG01131: 2.1859134 2.1862256 2.1862256 2.1864618 2.1864618
-:EIG01136: 2.1872656 2.1872656 2.1876373 2.1876373 2.1902845
-:EIG01141: 2.1910213 2.1927800 2.1927800 2.1981565 2.2000121
-:EIG01146: 2.2005168 2.2005168 2.2020964 2.2020964 2.2025493
-
-:EIG01151: 2.2067345 2.2079620 2.2079620 2.2082447 2.2085610
-:EIG01156: 2.2085610 2.2088808 2.2088808 2.2099264 2.2099264
-:EIG01161: 2.2100635 2.2112404 2.2114997 2.2114997 2.2118601
-:EIG01166: 2.2126738 2.2137110 2.2137110 2.2151414 2.2165782
-:EIG01171: 2.2167593 2.2167593 2.2181959 2.2181959 2.2200929
-:EIG01176: 2.2202836 2.2202836 2.2208162 2.2208162 2.2212139
-:EIG01181: 2.2216409 2.2216409 2.2223554 2.2223554 2.2232696
-:EIG01186: 2.2247857 2.2253829 2.2253829 2.2287730 2.2308181
-:EIG01191: 2.2428769 2.2431688 2.2431688 2.2433838 2.2433838
-:EIG01196: 2.2445641 2.2446158 2.2446158 2.2484463 2.2484463
-
-:EIG01201: 2.2493484 2.2528134 2.2528134 2.2539358 2.2556952
-:EIG01206: 2.2556952 2.2565091 2.2576084 2.2603322 2.2603322
-:EIG01211: 2.2717785 2.2717785 2.2720159 2.2740462 2.2740462
-:EIG01216: 2.2745431 2.2927387 2.3051927 2.3051927 2.3062616
-:EIG01221: 2.3103593 2.3103593 2.3369636 2.3409890 2.3409890
-:EIG01226: 2.3436549 2.3436549 2.3442235 2.3463328 2.3481931
-:EIG01231: 2.3489109 2.3489109 2.3507836 2.3509044 2.3509044
-:EIG01236: 2.3549014 2.3561923 2.3561923 2.3569646 2.3569646
-:EIG01241: 2.3605806 2.3788381 2.3788381 2.3790483 2.3810067
-:EIG01246: 2.3810067 2.3867358 2.3946775 2.3946775 2.3952013
-
-:EIG01251: 2.3956411 2.3956411 2.3969003 2.3969003 2.3975735
-:EIG01256: 2.3984582 2.3986361 2.3992140 2.3992140 2.3994410
-:EIG01261: 2.3995104 2.3995104 2.4019846 2.4019846 2.4046254
-:EIG01266: 2.4046254 2.4095889 2.4096186 2.4096186 2.4125247
-:EIG01271: 2.4127549 2.4127549 2.4134052 2.4136222 2.4136222
-:EIG01276: 2.4143735 2.4160419 2.4160419 2.4162649 2.4174395
-:EIG01281: 2.4177365 2.4177365 2.4187079 2.4187079 2.4197841
-:EIG01286: 2.4197841 2.4202399 2.4207637 2.4207637 2.4212533
-:EIG01291: 2.4212533 2.4230024 2.4244191 2.4276653 2.4276653
-:EIG01296: 2.4314343 2.4360910 2.4398532 2.4405310 2.4405310
-
-:EIG01301: 2.4405413 2.4423303 2.4423303 2.4425058 2.4425058
-:EIG01306: 2.4428283 2.4428283 2.4444745 2.4510480 2.4510480
-:EIG01311: 2.4518586 2.4519202 2.4519202 2.4541478 2.4556571
-:EIG01316: 2.4556571 2.4606722 2.4621017 2.4621017 2.4621113
-:EIG01321: 2.4670121 2.4679613 2.4679613 2.4690068 2.4690068
-:EIG01326: 2.4697658 2.4714308 2.4714308 2.4729123 2.4729661
-:EIG01331: 2.4729661 2.4754872 2.4754872 2.4780298 2.4805172
-:EIG01336: 2.4831372 2.4831372 2.4840811 2.4889653 2.4907375
-:EIG01341: 2.4907375 2.4912352 2.4912352 2.4972092
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454757 -0.398795 2.00000000
-:BAN00090: 90 -0.437371 -0.396746 2.00000000
-:BAN00091: 91 -0.433358 -0.390798 2.00000000
-:BAN00092: 92 -0.395577 -0.369530 2.00000000
-:BAN00093: 93 -0.383006 -0.307407 2.00000000
-:BAN00094: 94 -0.382505 -0.307407 2.00000000
-:BAN00095: 95 -0.375813 -0.307123 2.00000000
-:BAN00096: 96 -0.340051 -0.299750 2.00000000
-:BAN00097: 97 -0.305666 -0.268279 2.00000000
-:BAN00098: 98 -0.221598 -0.204437 1.90054189
-:BAN00099: 99 -0.204778 -0.193022 0.09945811
-:BAN00100: 100 -0.197196 -0.193022 0.00000000
-:BAN00101: 101 -0.156252 -0.099949 0.00000000
-:BAN00102: 102 -0.099285 -0.071502 0.00000000
-:BAN00103: 103 -0.098431 -0.058482 0.00000000
-:BAN00104: 104 -0.090622 -0.042916 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2047394990
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.815825
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6546 1.1368 0.0207 0.0030 0.3773 0.4868 0.2727 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6546 -1.1785 1.1368 -0.6463 0.0207 -0.8168 0.0030 -0.8288
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18027 -5.25401 5.07374 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.968967
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2801 1.2886 -0.7361 0.0302 -0.7464 0.0043 -0.8343
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52739 -0.52661 -2.53451 4.06190 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970638
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2906 0.0300 0.0041 0.4585 0.4825 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2754 1.2906 -0.7283 0.0300 -0.7636 0.0041 -0.8565
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.43984 -0.12049 -2.64147 4.08131 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981019
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3001 0.0305 0.0042 0.4772 0.4792 0.3438 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2718 1.3001 -0.7236 0.0305 -0.7555 0.0042 -0.8500
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20888 -0.19319 -2.29675 4.50559 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982108
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0306 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0023 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2708 1.3015 -0.7215 0.0306 -0.7567 0.0042 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.41956 -2.11238 -2.30719 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993903
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3124 0.0309 0.0043 0.3629 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2662 1.3124 -0.7124 0.0309 -0.7647 0.0043 -0.8537
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75420 -1.46703 -2.28717 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987545
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2760 1.3058 -0.7275 0.0309 -0.7618 0.0043 -0.8509
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60933 -2.31305 -2.29627 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982321
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2656 1.3004 -0.7183 0.0309 -0.7429 0.0043 -0.8406
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.71957 -2.28856 -2.43099 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984341
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3460 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2710 1.3036 -0.7210 0.0307 -0.7569 0.0042 -0.8524
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45176 -2.29206 -2.15971 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983890
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3424 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2705 1.3028 -0.7221 0.0308 -0.7538 0.0043 -0.8488
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62147 -2.30602 -2.31543 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982957
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3403 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2631 1.3012 -0.7153 0.0308 -0.7415 0.0043 -0.8395
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70311 -2.31788 -2.38520 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986423
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3058 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2656 1.3058 -0.7146 0.0307 -0.7522 0.0042 -0.8476
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19076 -0.05236 -2.21426 4.40502 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988262
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3534 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2591 1.3091 -0.7054 0.0307 -0.7477 0.0042 -0.8439
-:VZZ013: EFG INSIDE SPHERE 13 = 4.177923 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000001
-
-:SUM : SUM OF EIGENVALUES = -172.845461450
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.074705872 0.000000000 0.000000000 162.074705872
-
-:1S 001: 1S -19.800997838 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.137810653 2.273207278 21.015222290 0.000000000
-
-:1S 002: 1S -19.739312970 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.406751557 -35.165065004 -4.129922410 0.000000000
-
-:1S 003: 1S -19.734185092 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.560581731 -0.956509072 13.526805509 0.000000000
-
-:1S 004: 1S -19.721192767 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.171748016 0.000000000 0.000000000 -5.171748016
-
-:1S 005: 1S -19.719592672 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.494374918 0.000000000 0.000000000 -13.494374918
-
-:1S 006: 1S -19.704988290 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.327672582 0.000000000 0.000000000 1.327672582
-
-:1S 007: 1S -19.720216504 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.349549602 0.000000000 0.000000000 6.349549602
-
-:1S 008: 1S -19.714460472 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.523059775 0.000000000 0.000000000 -6.523059775
-
-:1S 009: 1S -19.717750476 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.343831580 0.000000000 0.000000000 -0.343831580
-
-:1S 010: 1S -19.717728029 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.478275691 0.000000000 0.000000000 -4.478275691
-
-:1S 011: 1S -19.711555125 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.234571681 -3.210746729 -4.134228600 0.000000000
-
-:1S 012: 1S -19.710408018 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700686308 Ry
-:CINT Core integral, Spin Up atom 1 1.99975931
-:CINT Core integral, Spin Up atom 2 1.99975451
-:CINT Core integral, Spin Up atom 3 1.99975443
-:CINT Core integral, Spin Up atom 4 1.99975406
-:CINT Core integral, Spin Up atom 5 1.99975404
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975384
-:CINT Core integral, Spin Up atom 8 1.99975403
-:CINT Core integral, Spin Up atom 9 1.99975396
-:CINT Core integral, Spin Up atom 10 1.99975396
-:CINT Core integral, Spin Up atom 11 1.99975400
-:CINT Core integral, Spin Up atom 12 1.99975388
-:CINT Core integral, Spin Up atom 13 1.99975380
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.754610 0.000000 122.810768 127.565378
-:RTO002: 2 4.608797 0.000000 122.764838 127.373635
-:RTO003: 3 4.608025 0.000000 122.763265 127.371290
-:RTO004: 4 4.606673 0.000000 122.758674 127.365347
-:RTO005: 5 4.604949 0.000000 122.758427 127.363376
-:RTO006: 6 4.605776 0.000000 122.751973 127.357750
-:RTO007: 7 4.610034 0.000000 122.755357 127.365390
-:RTO008: 8 4.610524 0.000000 122.758199 127.368723
-:RTO009: 9 4.604155 0.000000 122.757446 127.361602
-:RTO010: 10 4.607871 0.000000 122.757282 127.365152
-:RTO011: 11 4.610032 0.000000 122.757812 127.367844
-:RTO012: 12 4.601936 0.000000 122.756576 127.358511
-:RTO013: 13 4.590457 0.000000 122.756467 127.346924
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4307843
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8155825
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687230
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703929
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807743
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9818619
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9936561
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872978
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820730
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9840949
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836433
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9827110
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9861769
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9880159
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4295810
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8218090
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693923
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705778
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9809020
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813808
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928707
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873312
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820276
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834860
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836560
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826333
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9854241
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870577
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0075450
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009144
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005806
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004461
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007252
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0010398
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0003853
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0003812
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008298
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0003862
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0003856
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0009790
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0012148
-
-:DIS : CHARGE DISTANCE ( 0.0075450 for atom 1 spin 1) 0.0010974
-:BIG check (qbig,qrms,qtot) 0.252D-02 0.141D-02 0.110D-02
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 15 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70126 DISTAN 1.158E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33966 DISTAN 3.929E-02 %
- Step History
- 1 2.0000E-01 4.8080E-01 3.4223E-01 1.0000E+00
- 2 2.0000E-01 1.4427E+00 4.3877E-01 1.0000E+00
- 3 2.0000E-01 5.7253E-01 3.2936E-01 1.0000E+00
- 4 2.0000E-01 7.5844E-01 2.5770E-01 1.0000E+00
- 5 2.0000E-01 1.7809E+00 2.0308E-01 1.0000E+00
- 6 1.6309E-01 4.8987E-01 6.9481E-02 1.0000E+00
- 7 1.7867E-01 1.7887E+00 6.6898E-02 1.0000E+00
- 8 1.3853E-01 1.7887E+00 5.7277E-02 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 7
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 1.170873E+00 0.000000E+00 5.390158E-01 6.729719E+00 7.381915E+00 0.000000E+00
- 2 4.107076E-01 0.000000E+00 2.954628E-01 1.001364E+00 1.931113E+00 0.000000E+00
- 3 8.404225E-02 0.000000E+00 4.990619E-01 1.686798E-01 2.523350E-01 0.000000E+00
- 4 2.724280E-02 0.000000E+00 1.147406E-01 6.308560E-02 8.925822E-02 0.000000E+00
- 5 6.466327E-05 0.000000E+00 7.278753E-02 2.731207E-02 3.070196E-02 0.000000E+00
- 6 1.054548E-03 7.385146E-04 1.083033E-01 7.423212E-03 6.520062E-04 0.000000E+00
- 7 1.054548E-03 -7.385146E-04 2.499336E-02 1.951152E-03 2.875105E-03 0.000000E+00
- 8 1.811100E-03 0.000000E+00 4.248533E-02 4.649224E-04 8.000052E-03 0.000000E+00
-
-:INFO : <Y>/<S> 0.251D+01 0.575D+01
-:INFO : Ratio Explained 1.022E-04
-Expected diagonalization 2.9965E+00 2.5000E-04
-:INFO : Singular value 7.418E+00 Weight 1.000E+00 Projections 1.368E-02 3.002E-02
-:INFO : Singular value 1.923E+00 Weight 1.000E+00 Projections -4.653E-02 -5.759E-03
-:INFO : Singular value 2.528E-01 Weight 1.000E+00 Projections 3.904E-02 9.020E-03
-:INFO : Singular value 9.042E-02 Weight 1.000E+00 Projections 1.434E-02 -8.990E-03
-:INFO : Singular value 3.057E-02 Weight 9.999E-01 Projections -2.542E-02 -2.592E-03
-:INFO : Singular value 8.137E-03 Weight 9.991E-01 Projections -7.778E-02 -6.182E-02
-:INFO : Singular value 2.840E-03 Weight 9.923E-01 Projections 8.863E-02 -9.380E-02
-:INFO : Singular value 6.417E-04 Weight 8.682E-01 Projections -1.947E-03 -7.009E-02
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 34.34 2.848E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 16.96 1.227E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 0.95
-:INFO : Bounds 0.147D+00 0.200D+00 0.415D+01 0.147D+00
-:DIRM : MEMORY 8/8 RESCALE 10.79 RED 0.572 PRED 0.057 NEXT 0.036 COND 3.37E-01
-:INFOA : Angle MSEC to MSR1 Full 10.86
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 3.151E-03 |PRATT|= 5.873E-02 ANGLE= 40.1 DEGREES
-:DIRQ : |MSR1|= 3.229E-03 |PRATT|= 5.281E-02 ANGLE= 43.5 DEGREES
-:DIR : |MSR1|= 4.512E-03 |PRATT|= 7.899E-02 ANGLE= 41.9 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.147 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4329536
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217101
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693123
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704725
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808135
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813213
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928436
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872398
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819506
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834478
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835699
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825888
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9854048
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870122
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707171
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.255 0.000 0.000 -25.255 partial forces
-:FOR002: 2.ATOM 50.447 -50.259 4.351 0.000 partial forces
-:FOR003: 3.ATOM 10.684 0.048 10.684 0.000 partial forces
-:FOR004: 4.ATOM 6.317 -5.330 -3.390 0.000 partial forces
-:FOR005: 5.ATOM 4.082 0.000 0.000 4.082 partial forces
-:FOR006: 6.ATOM 34.345 0.000 0.000 34.345 partial forces
-:FOR007: 7.ATOM 2.646 0.000 0.000 -2.646 partial forces
-:FOR008: 8.ATOM 9.106 0.000 0.000 -9.106 partial forces
-:FOR009: 9.ATOM 4.759 0.000 0.000 4.759 partial forces
-:FOR010: 10.ATOM 0.685 0.000 0.000 0.685 partial forces
-:FOR011: 11.ATOM 1.813 0.000 0.000 1.813 partial forces
-:FOR012: 12.ATOM 3.231 1.752 2.715 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.627 21.871 0.000 partial forces
-:FCA002: 2.ATOM -50.259 4.351 0.000 partial forces
-:FCA003: 3.ATOM 0.048 10.684 0.000 partial forces
-:FCA004: 4.ATOM -5.330 -3.390 0.000 partial forces
-:FCA005: 5.ATOM 2.041 3.536 0.000 partial forces
-:FCA006: 6.ATOM 17.172 29.743 0.000 partial forces
-:FCA007: 7.ATOM -2.646 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.553 -7.886 0.000 partial forces
-:FCA009: 9.ATOM 4.759 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.343 0.594 0.000 partial forces
-:FCA011: 11.ATOM 1.813 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.752 2.715 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.580946615 14.580946615 0.000000000 partial forces
-:FGL002: 2.ATOM -58.034094103 -24.666441676 0.000000000 partial forces
-:FGL003: 3.ATOM 0.055807379 10.711705653 0.000000000 partial forces
-:FGL004: 4.ATOM -6.154713792 -6.467616238 0.000000000 partial forces
-:FGL005: 5.ATOM 2.357016899 4.714033798 0.000000000 partial forces
-:FGL006: 6.ATOM 19.828849731 39.657699462 0.000000000 partial forces
-:FGL007: 7.ATOM -3.054946955 -1.527473477 0.000000000 partial forces
-:FGL008: 8.ATOM -5.257240102 -10.514480204 0.000000000 partial forces
-:FGL009: 9.ATOM 5.494726007 2.747363004 0.000000000 partial forces
-:FGL010: 10.ATOM 0.395709047 0.791418094 0.000000000 partial forces
-:FGL011: 11.ATOM 2.093876752 1.046938376 0.000000000 partial forces
-:FGL012: 12.ATOM 2.023248918 3.726357876 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE017: 17. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11496E+01
-:EFG001: EFG = 4.76152 *10**21 V / m**2
- V20 TOT/SRF= 4.12360 0.19389
- V22 TOT/SRF= 1.25595 -1.00289
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12481 0.00000 0.00000 -1.12481 0.00000 0.00000
- 0.00000 -3.63670 0.00000 0.00000 -3.63670 0.00000
- 0.00000 0.00000 4.76152 0.00000 0.00000 4.76152
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52754
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22215 *10**21 V / m**2
- V20 TOT/SRF= 1.92444 -1.05268
- V22 TOT/SRF= 0.36883 -0.09785
- V22M TOT/SRF= -0.54456 -0.04470
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74225 -0.54456 0.00000 -0.45337 0.00000 0.00000
- -0.54456 -1.47990 0.00000 0.00000 -1.76878 0.00000
- 0.00000 0.00000 2.22215 0.00000 0.00000 2.22215
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5305 0.0000
- -0.5305 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59195
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11715E+01
-:EFG003: EFG = 2.31048 *10**21 V / m**2
- V20 TOT/SRF= 2.00094 -1.00575
- V22 TOT/SRF= 0.54376 -0.00444
- V22M TOT/SRF= -0.09188 0.02148
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61148 -0.09188 0.00000 -0.60377 0.00000 0.00000
- -0.09188 -1.69900 0.00000 0.00000 -1.70671 0.00000
- 0.00000 0.00000 2.31048 0.00000 0.00000 2.31048
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47736
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70002 *10**21 V / m**2
- V20 TOT/SRF= 2.33828 -0.99694
- V22 TOT/SRF= 0.03086 -0.01046
- V22M TOT/SRF= -0.18123 -0.00026
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31915 -0.18123 0.00000 -1.16617 0.00000 0.00000
- -0.18123 -1.38087 0.00000 0.00000 -1.53385 0.00000
- 0.00000 0.00000 2.70002 0.00000 0.00000 2.70002
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8441 0.0000
- -0.8441 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13618
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63481 *10**21 V / m**2
- V20 TOT/SRF= -1.21713 0.50199
- V22 TOT/SRF= 1.93210 -0.86204
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63481 0.00000 0.00000 2.63481 0.00000 0.00000
- 0.00000 -1.22939 0.00000 0.00000 -1.22939 0.00000
- 0.00000 0.00000 -1.40542 0.00000 0.00000 -1.40542
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06681
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11578E+01
-:EFG006: EFG = 1.90485 *10**21 V / m**2
- V20 TOT/SRF= -1.16115 0.53924
- V22 TOT/SRF= 1.23446 -0.95285
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90485 0.00000 0.00000 1.90485 0.00000 0.00000
- 0.00000 -0.56407 0.00000 0.00000 -0.56407 0.00000
- 0.00000 0.00000 -1.34078 0.00000 0.00000 -1.34078
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40776
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77924 *10**21 V / m**2
- V20 TOT/SRF= -1.21835 0.48674
- V22 TOT/SRF= 2.07583 -0.88577
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77924 0.00000 0.00000 2.77924 0.00000 0.00000
- 0.00000 -1.37241 0.00000 0.00000 -1.37241 0.00000
- 0.00000 0.00000 -1.40683 0.00000 0.00000 -1.40683
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01239
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11590E+01
-:EFG008: EFG = 2.91575 *10**21 V / m**2
- V20 TOT/SRF= -1.30490 0.50418
- V22 TOT/SRF= 2.16237 -0.84688
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91575 0.00000 0.00000 2.91575 0.00000 0.00000
- 0.00000 -1.40899 0.00000 0.00000 -1.40899 0.00000
- 0.00000 0.00000 -1.50677 0.00000 0.00000 -1.50677
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03353
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66353 *10**21 V / m**2
- V20 TOT/SRF= -1.09772 0.50145
- V22 TOT/SRF= 2.02977 -0.86347
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66353 0.00000 0.00000 2.66353 0.00000 0.00000
- 0.00000 -1.39600 0.00000 0.00000 -1.39600 0.00000
- 0.00000 0.00000 -1.26754 0.00000 0.00000 -1.26754
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04823
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81691 *10**21 V / m**2
- V20 TOT/SRF= -1.22279 0.49596
- V22 TOT/SRF= 2.11093 -0.85690
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81691 0.00000 0.00000 2.81691 0.00000 0.00000
- 0.00000 -1.40495 0.00000 0.00000 -1.40495 0.00000
- 0.00000 0.00000 -1.41196 0.00000 0.00000 -1.41196
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00249
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90226 *10**21 V / m**2
- V20 TOT/SRF= -1.29099 0.48536
- V22 TOT/SRF= 2.15690 -0.85545
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90226 0.00000 0.00000 2.90226 0.00000 0.00000
- 0.00000 -1.41155 0.00000 0.00000 -1.41155 0.00000
- 0.00000 0.00000 -1.49071 0.00000 0.00000 -1.49071
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02728
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11576E+01
-:EFG012: EFG = 2.61270 *10**21 V / m**2
- V20 TOT/SRF= 2.26267 -1.00626
- V22 TOT/SRF= 0.02295 0.01019
- V22M TOT/SRF= -0.04280 0.00482
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28340 -0.04280 0.00000 -1.25778 0.00000 0.00000
- -0.04280 -1.32930 0.00000 0.00000 -1.35492 0.00000
- 0.00000 0.00000 2.61270 0.00000 0.00000 2.61270
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5985 0.0000
- -0.5985 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03718
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11490E+01
-:EFG013: EFG = 2.38501 *10**21 V / m**2
- V20 TOT/SRF= 2.06548 -1.02352
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19251 0.00000 0.00000 -1.19251 0.00000 0.00000
- 0.00000 -1.19251 0.00000 0.00000 -1.19251 0.00000
- 0.00000 0.00000 2.38501 0.00000 0.00000 2.38501
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.246969675 0.000000000 0.000000000 -188.246969675
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.696187404 -53.100305029 -16.805442484 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.198646920 35.176192415 14.892015098 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.877603169 -4.548574114 -17.289279007 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.160288336 0.000000000 0.000000000 9.160288336
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 47.787357593 0.000000000 0.000000000 47.787357593
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.167152507 0.000000000 0.000000000 -4.167152507
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.336203582 0.000000000 0.000000000 -15.336203582
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.350632854 0.000000000 0.000000000 11.350632854
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.016639765 0.000000000 0.000000000 1.016639765
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.381247489 0.000000000 0.000000000 6.381247489
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.599973722 5.163605213 6.877261753 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708059E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708059E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903664E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903664E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906565E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906565E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866533E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866533E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893620E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893620E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146018E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146018E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892548E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892548E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7883834E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7883834E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7911888E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7911888E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889410E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889410E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7886991E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7886991E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7954735E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7954735E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977041E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977041E-03
-:DEN : DENSITY INTEGRAL = -1608.22243336 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69364 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83334 -2.69364 -1.13970 v5,v5c,v5x -0.00993 0.12968 -0.13961
-:VZERY:v0,v0c,v0x -0.17558 0.00000 -0.17558 v5,v5c,v5x -0.17558 0.00000 -0.17558
-:VZERX:v0,v0c,v0x -0.27572 -0.08304 -0.19268 v5,v5c,v5x -0.12115 0.04148 -0.16262
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1790
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7120
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2700
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4047
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7050
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642430 -1.6011180 -1.6011180 -1.5964637 -1.5964637
-:EIG00006: -1.5954836 -1.5629891 -1.4624424 -1.4616148 -1.4616148
-:EIG00011: -1.4551176 -1.4551176 -1.4313558 -1.3947364 -1.3947364
-:EIG00016: -1.3931974 -1.3867722 -1.3867722 -1.3283752 -1.2343607
-:EIG00021: -1.2327548 -1.2327548 -1.2291979 -1.2291979 -1.1865547
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-:EIG01196: 2.2446350 2.2446727 2.2446727 2.2484462 2.2484462
-
-:EIG01201: 2.2490284 2.2528809 2.2528809 2.2539593 2.2557005
-:EIG01206: 2.2557005 2.2565170 2.2576428 2.2602592 2.2602592
-:EIG01211: 2.2716994 2.2716994 2.2719823 2.2740147 2.2740147
-:EIG01216: 2.2744587 2.2925971 2.3051051 2.3051051 2.3061750
-:EIG01221: 2.3103693 2.3103693 2.3369038 2.3409619 2.3409619
-:EIG01226: 2.3436314 2.3436314 2.3442394 2.3463633 2.3482388
-:EIG01231: 2.3488723 2.3488723 2.3504463 2.3509091 2.3509091
-:EIG01236: 2.3549037 2.3562119 2.3562119 2.3569065 2.3569065
-:EIG01241: 2.3606125 2.3787869 2.3787869 2.3790012 2.3810050
-:EIG01246: 2.3810050 2.3865167 2.3946770 2.3946770 2.3950787
-
-:EIG01251: 2.3956384 2.3956384 2.3969961 2.3969961 2.3970917
-:EIG01256: 2.3984219 2.3985748 2.3992605 2.3992605 2.3994360
-:EIG01261: 2.3995296 2.3995296 2.4020330 2.4020330 2.4045751
-:EIG01266: 2.4045751 2.4096253 2.4096253 2.4097396 2.4126521
-:EIG01271: 2.4127849 2.4127849 2.4133408 2.4135581 2.4135581
-:EIG01276: 2.4143368 2.4159493 2.4160699 2.4160699 2.4174410
-:EIG01281: 2.4178224 2.4178224 2.4186371 2.4186371 2.4197634
-:EIG01286: 2.4197634 2.4203205 2.4207058 2.4207058 2.4212621
-:EIG01291: 2.4212621 2.4231369 2.4244499 2.4275994 2.4275994
-:EIG01296: 2.4311436 2.4360490 2.4397843 2.4404433 2.4404433
-
-:EIG01301: 2.4404434 2.4422760 2.4422760 2.4424785 2.4424785
-:EIG01306: 2.4428497 2.4428497 2.4443496 2.4510249 2.4510249
-:EIG01311: 2.4518518 2.4518757 2.4518757 2.4541945 2.4555740
-:EIG01316: 2.4555740 2.4606302 2.4620419 2.4620419 2.4621126
-:EIG01321: 2.4671014 2.4679397 2.4679397 2.4689790 2.4689790
-:EIG01326: 2.4697527 2.4713549 2.4713549 2.4727981 2.4729836
-:EIG01331: 2.4729836 2.4753708 2.4753708 2.4780734 2.4804754
-:EIG01336: 2.4830582 2.4830582 2.4839760 2.4889539 2.4906723
-:EIG01341: 2.4906723 2.4911947 2.4911947 2.4971534
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454853 -0.398904 2.00000000
-:BAN00090: 90 -0.437517 -0.396855 2.00000000
-:BAN00091: 91 -0.433505 -0.390914 2.00000000
-:BAN00092: 92 -0.395695 -0.369686 2.00000000
-:BAN00093: 93 -0.383124 -0.307544 2.00000000
-:BAN00094: 94 -0.382587 -0.307544 2.00000000
-:BAN00095: 95 -0.375924 -0.307214 2.00000000
-:BAN00096: 96 -0.340159 -0.299872 2.00000000
-:BAN00097: 97 -0.305787 -0.268374 2.00000000
-:BAN00098: 98 -0.221680 -0.204540 1.89919921
-:BAN00099: 99 -0.205038 -0.193281 0.10080079
-:BAN00100: 100 -0.197456 -0.193281 0.00000000
-:BAN00101: 101 -0.156364 -0.100043 0.00000000
-:BAN00102: 102 -0.099409 -0.071618 0.00000000
-:BAN00103: 103 -0.098554 -0.058595 0.00000000
-:BAN00104: 104 -0.090753 -0.043029 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2049953564
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.816198
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1372 0.0207 0.0030 0.3773 0.4869 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6548 -1.1786 1.1372 -0.6464 0.0207 -0.8169 0.0030 -0.8289
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18554 -5.25056 5.06502 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.969013
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2802 1.2886 -0.7362 0.0302 -0.7465 0.0043 -0.8344
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52675 -0.52671 -2.53536 4.06212 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970753
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4826 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2756 1.2905 -0.7285 0.0300 -0.7638 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44041 -0.12029 -2.64085 4.08128 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981114
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0305 -0.7557 0.0042 -0.8502
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20807 -0.19397 -2.29671 4.50481 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982136
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3015 -0.7218 0.0307 -0.7569 0.0042 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.41975 -2.11271 -2.30702 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993770
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6460 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6460 -1.2663 1.3123 -0.7125 0.0309 -0.7648 0.0043 -0.8538
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75712 -1.46832 -2.28879 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987651
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3058 -0.7277 0.0309 -0.7620 0.0043 -0.8511
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60828 -2.31265 -2.29563 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982321
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3004 -0.7183 0.0309 -0.7430 0.0043 -0.8407
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72041 -2.28912 -2.43131 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984342
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3036 -0.7212 0.0307 -0.7571 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45174 -2.29211 -2.15963 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983979
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3028 -0.7223 0.0308 -0.7541 0.0043 -0.8490
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62068 -2.30552 -2.31516 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982913
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3011 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2631 1.3011 -0.7154 0.0308 -0.7416 0.0043 -0.8396
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70432 -2.31828 -2.38604 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986310
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2656 1.3057 -0.7147 0.0307 -0.7523 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19113 -0.05255 -2.21596 4.40710 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988179
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2591 1.3091 -0.7054 0.0307 -0.7478 0.0042 -0.8439
-:VZZ013: EFG INSIDE SPHERE 13 = 4.180246 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.872906570
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.938183245 0.000000000 0.000000000 162.938183245
-
-:1S 001: 1S -19.801345094 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.279523998 2.373983871 21.146686316 0.000000000
-
-:1S 002: 1S -19.739572127 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.485099362 -35.240088315 -4.162745762 0.000000000
-
-:1S 003: 1S -19.734572301 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.693233537 -0.914772229 13.662643831 0.000000000
-
-:1S 004: 1S -19.721507396 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.160108464 0.000000000 0.000000000 -5.160108464
-
-:1S 005: 1S -19.719899682 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.524863577 0.000000000 0.000000000 -13.524863577
-
-:1S 006: 1S -19.705104966 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.386986008 0.000000000 0.000000000 1.386986008
-
-:1S 007: 1S -19.720603706 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.291141810 0.000000000 0.000000000 6.291141810
-
-:1S 008: 1S -19.714635546 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.558477123 0.000000000 0.000000000 -6.558477123
-
-:1S 009: 1S -19.718053353 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.338511417 0.000000000 0.000000000 -0.338511417
-
-:1S 010: 1S -19.718096580 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.508431620 0.000000000 0.000000000 -4.508431620
-
-:1S 011: 1S -19.711649558 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.277843183 -3.268105586 -4.144286976 0.000000000
-
-:1S 012: 1S -19.710503039 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700770716 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975384
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975400
-:CINT Core integral, Spin Up atom 12 1.99975388
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.755392 0.000000 122.811032 127.566424
-:RTO002: 2 4.608892 0.000000 122.765093 127.373985
-:RTO003: 3 4.608247 0.000000 122.763571 127.371817
-:RTO004: 4 4.606828 0.000000 122.758952 127.365780
-:RTO005: 5 4.605026 0.000000 122.758685 127.363711
-:RTO006: 6 4.605671 0.000000 122.752213 127.357883
-:RTO007: 7 4.610192 0.000000 122.755638 127.365829
-:RTO008: 8 4.610597 0.000000 122.758469 127.369066
-:RTO009: 9 4.604161 0.000000 122.757684 127.361845
-:RTO010: 10 4.608006 0.000000 122.757559 127.365565
-:RTO011: 11 4.610030 0.000000 122.758051 127.368081
-:RTO012: 12 4.601845 0.000000 122.756800 127.358645
-:RTO013: 13 4.590449 0.000000 122.756712 127.347160
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4287741
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8159568
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687662
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705070
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808674
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9818885
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9935229
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9874047
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820769
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9840960
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9837315
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826659
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9860641
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9879333
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4329536
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217101
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693123
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704725
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808135
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813213
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928436
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872398
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819506
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834478
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835699
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825888
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9854048
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870122
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069287
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006728
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002452
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001571
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007006
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0008361
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0002223
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001835
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007866
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0002196
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001538
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0007997
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011106
-
-:DIS : CHARGE DISTANCE ( 0.0069287 for atom 1 spin 1) 0.0008664
-:BIG check (qbig,qrms,qtot) 0.231D-02 0.127D-02 0.866D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 16 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70130 DISTAN 1.046E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33955 DISTAN 3.550E-02 %
- Step History
- 1 2.0000E-01 1.4427E+00 4.3877E-01 1.0000E+00
- 2 2.0000E-01 5.7253E-01 3.2936E-01 1.0000E+00
- 3 2.0000E-01 7.5844E-01 2.5770E-01 1.0000E+00
- 4 2.0000E-01 1.7809E+00 2.0308E-01 1.0000E+00
- 5 1.6309E-01 4.8987E-01 6.9481E-02 1.0000E+00
- 6 1.7867E-01 1.7887E+00 6.6898E-02 1.0000E+00
- 7 1.3853E-01 5.7192E-01 5.7277E-02 1.0000E+00
- 8 1.4661E-01 5.7192E-01 3.6116E-02 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 8
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 8.912773E-01 0.000000E+00 3.118694E-01 6.945137E+00 7.740907E+00 0.000000E+00
- 2 6.677885E-01 0.000000E+00 4.914642E-01 7.178918E-01 1.427201E+00 0.000000E+00
- 3 7.754317E-02 0.000000E+00 1.044557E-01 2.377328E-01 3.649198E-01 0.000000E+00
- 4 2.967844E-02 0.000000E+00 5.753088E-02 5.890696E-02 9.331810E-02 0.000000E+00
- 5 2.357499E-03 8.321710E-04 1.385062E-01 2.805189E-02 3.193545E-02 0.000000E+00
- 6 2.357499E-03 -8.321710E-04 5.236740E-03 8.527607E-03 7.071444E-04 0.000000E+00
- 7 6.586151E-04 0.000000E+00 8.686744E-02 3.246581E-03 4.714111E-03 0.000000E+00
- 8 9.247219E-05 0.000000E+00 4.758229E-01 5.051431E-04 8.050706E-03 0.000000E+00
-
-:INFO : <Y>/<S> 0.265D+01 0.779D+01
-:INFO : Ratio Explained 7.873E-05
-Expected diagonalization 1.7680E+00 7.1353E-04
-:INFO : Singular value 7.802E+00 Weight 1.000E+00 Projections -1.402E-03 -2.674E-02
-:INFO : Singular value 1.422E+00 Weight 1.000E+00 Projections 3.077E-03 1.797E-04
-:INFO : Singular value 3.644E-01 Weight 1.000E+00 Projections -3.475E-03 6.715E-03
-:INFO : Singular value 9.454E-02 Weight 9.999E-01 Projections 9.899E-04 -1.048E-03
-:INFO : Singular value 3.160E-02 Weight 9.995E-01 Projections -1.581E-02 1.510E-03
-:INFO : Singular value 8.387E-03 Weight 9.928E-01 Projections 5.428E-02 2.036E-02
-:INFO : Singular value 4.563E-03 Weight 9.761E-01 Projections -5.568E-03 3.217E-02
-:INFO : Singular value 6.974E-04 Weight 4.886E-01 Projections -1.589E-03 3.228E-02
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 25.79 1.643E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 14.22 6.499E-01
-:INFOA : Angle MSEC to MSR1 Cauchy 0.98
-:INFO : Bounds 0.158D+00 0.200D+00 0.454D+01 0.158D+00
-:DIRM : MEMORY 8/8 RESCALE 10.64 RED 0.904 PRED 0.036 NEXT 0.033 COND 6.97E-01
-:INFOA : Angle MSEC to MSR1 Full 5.17
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 2.235E-03 |PRATT|= 5.231E-02 ANGLE= 30.8 DEGREES
-:DIRQ : |MSR1|= 2.092E-03 |PRATT|= 4.771E-02 ANGLE= 31.6 DEGREES
-:DIR : |MSR1|= 3.061E-03 |PRATT|= 7.080E-02 ANGLE= 31.2 DEGREES
-:MIX : MSR1 REGULARIZATION: 7.14E-04 GREED: 0.158 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4335907
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216421
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692806
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704601
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807993
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813260
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928590
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872293
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819303
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834613
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835555
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825662
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9854079
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870132
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707063
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.309 0.000 0.000 -25.309 partial forces
-:FOR002: 2.ATOM 50.912 -50.726 4.341 0.000 partial forces
-:FOR003: 3.ATOM 10.729 -0.064 10.729 0.000 partial forces
-:FOR004: 4.ATOM 6.557 -5.463 -3.627 0.000 partial forces
-:FOR005: 5.ATOM 4.000 0.000 0.000 4.000 partial forces
-:FOR006: 6.ATOM 34.262 0.000 0.000 34.262 partial forces
-:FOR007: 7.ATOM 2.780 0.000 0.000 -2.780 partial forces
-:FOR008: 8.ATOM 9.045 0.000 0.000 -9.045 partial forces
-:FOR009: 9.ATOM 4.792 0.000 0.000 4.792 partial forces
-:FOR010: 10.ATOM 0.678 0.000 0.000 0.678 partial forces
-:FOR011: 11.ATOM 1.873 0.000 0.000 1.873 partial forces
-:FOR012: 12.ATOM 3.326 1.895 2.733 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.654 21.918 0.000 partial forces
-:FCA002: 2.ATOM -50.726 4.341 0.000 partial forces
-:FCA003: 3.ATOM -0.064 10.729 0.000 partial forces
-:FCA004: 4.ATOM -5.463 -3.627 0.000 partial forces
-:FCA005: 5.ATOM 2.000 3.464 0.000 partial forces
-:FCA006: 6.ATOM 17.131 29.672 0.000 partial forces
-:FCA007: 7.ATOM -2.780 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.523 -7.833 0.000 partial forces
-:FCA009: 9.ATOM 4.792 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.339 0.587 0.000 partial forces
-:FCA011: 11.ATOM 1.873 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.895 2.733 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.612034658 14.612034658 0.000000000 partial forces
-:FGL002: 2.ATOM -58.573710351 -24.945611344 0.000000000 partial forces
-:FGL003: 3.ATOM -0.073780630 10.692379021 0.000000000 partial forces
-:FGL004: 4.ATOM -6.308528964 -6.780899658 0.000000000 partial forces
-:FGL005: 5.ATOM 2.309504926 4.619009852 0.000000000 partial forces
-:FGL006: 6.ATOM 19.781460143 39.562920286 0.000000000 partial forces
-:FGL007: 7.ATOM -3.210259753 -1.605129877 0.000000000 partial forces
-:FGL008: 8.ATOM -5.222168849 -10.444337698 0.000000000 partial forces
-:FGL009: 9.ATOM 5.533504803 2.766752401 0.000000000 partial forces
-:FGL010: 10.ATOM 0.391517584 0.783035169 0.000000000 partial forces
-:FGL011: 11.ATOM 2.162541492 1.081270746 0.000000000 partial forces
-:FGL012: 12.ATOM 2.188734440 3.827341997 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE018: 18. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11499E+01
-:EFG001: EFG = 4.77392 *10**21 V / m**2
- V20 TOT/SRF= 4.13434 0.19498
- V22 TOT/SRF= 1.25217 -1.00334
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.13479 0.00000 0.00000 -1.13479 0.00000 0.00000
- 0.00000 -3.63913 0.00000 0.00000 -3.63913 0.00000
- 0.00000 0.00000 4.77392 0.00000 0.00000 4.77392
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52459
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22106 *10**21 V / m**2
- V20 TOT/SRF= 1.92350 -1.05289
- V22 TOT/SRF= 0.36875 -0.09783
- V22M TOT/SRF= -0.54570 -0.04482
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74178 -0.54570 0.00000 -0.45193 0.00000 0.00000
- -0.54570 -1.47928 0.00000 0.00000 -1.76914 0.00000
- 0.00000 0.00000 2.22106 0.00000 0.00000 2.22106
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5312 0.0000
- -0.5312 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 28.0
-
-:ETA002: ASYMM. ETA = 0.59305
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.30866 *10**21 V / m**2
- V20 TOT/SRF= 1.99936 -1.00595
- V22 TOT/SRF= 0.54477 -0.00432
- V22M TOT/SRF= -0.09182 0.02149
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.60956 -0.09182 0.00000 -0.60187 0.00000 0.00000
- -0.09182 -1.69910 0.00000 0.00000 -1.70678 0.00000
- 0.00000 0.00000 2.30866 0.00000 0.00000 2.30866
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0837 0.0000
- -0.0837 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47859
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.69977 *10**21 V / m**2
- V20 TOT/SRF= 2.33807 -0.99701
- V22 TOT/SRF= 0.03084 -0.01048
- V22M TOT/SRF= -0.18157 -0.00031
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31904 -0.18157 0.00000 -1.16572 0.00000 0.00000
- -0.18157 -1.38073 0.00000 0.00000 -1.53406 0.00000
- 0.00000 0.00000 2.69977 0.00000 0.00000 2.69977
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8444 0.0000
- -0.8444 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13643
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11641E+01
-:EFG005: EFG = 2.63361 *10**21 V / m**2
- V20 TOT/SRF= -1.21669 0.50206
- V22 TOT/SRF= 1.93116 -0.86216
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63361 0.00000 0.00000 2.63361 0.00000 0.00000
- 0.00000 -1.22870 0.00000 0.00000 -1.22870 0.00000
- 0.00000 0.00000 -1.40491 0.00000 0.00000 -1.40491
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06691
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90196 *10**21 V / m**2
- V20 TOT/SRF= -1.16049 0.53940
- V22 TOT/SRF= 1.23195 -0.95315
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90196 0.00000 0.00000 1.90196 0.00000 0.00000
- 0.00000 -0.56194 0.00000 0.00000 -0.56194 0.00000
- 0.00000 0.00000 -1.34001 0.00000 0.00000 -1.34001
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40909
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77927 *10**21 V / m**2
- V20 TOT/SRF= -1.21847 0.48674
- V22 TOT/SRF= 2.07579 -0.88581
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77927 0.00000 0.00000 2.77927 0.00000 0.00000
- 0.00000 -1.37231 0.00000 0.00000 -1.37231 0.00000
- 0.00000 0.00000 -1.40696 0.00000 0.00000 -1.40696
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01247
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11590E+01
-:EFG008: EFG = 2.91584 *10**21 V / m**2
- V20 TOT/SRF= -1.30478 0.50420
- V22 TOT/SRF= 2.16253 -0.84689
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91584 0.00000 0.00000 2.91584 0.00000 0.00000
- 0.00000 -1.40922 0.00000 0.00000 -1.40922 0.00000
- 0.00000 0.00000 -1.50662 0.00000 0.00000 -1.50662
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03341
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11637E+01
-:EFG009: EFG = 2.66216 *10**21 V / m**2
- V20 TOT/SRF= -1.09699 0.50154
- V22 TOT/SRF= 2.02881 -0.86360
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66216 0.00000 0.00000 2.66216 0.00000 0.00000
- 0.00000 -1.39546 0.00000 0.00000 -1.39546 0.00000
- 0.00000 0.00000 -1.26670 0.00000 0.00000 -1.26670
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04837
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81707 *10**21 V / m**2
- V20 TOT/SRF= -1.22288 0.49596
- V22 TOT/SRF= 2.11104 -0.85691
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81707 0.00000 0.00000 2.81707 0.00000 0.00000
- 0.00000 -1.40501 0.00000 0.00000 -1.40501 0.00000
- 0.00000 0.00000 -1.41206 0.00000 0.00000 -1.41206
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00250
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90244 *10**21 V / m**2
- V20 TOT/SRF= -1.29116 0.48536
- V22 TOT/SRF= 2.15699 -0.85546
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90244 0.00000 0.00000 2.90244 0.00000 0.00000
- 0.00000 -1.41154 0.00000 0.00000 -1.41154 0.00000
- 0.00000 0.00000 -1.49090 0.00000 0.00000 -1.49090
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02735
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11576E+01
-:EFG012: EFG = 2.61168 *10**21 V / m**2
- V20 TOT/SRF= 2.26178 -1.00639
- V22 TOT/SRF= 0.02304 0.01019
- V22M TOT/SRF= -0.04289 0.00483
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28280 -0.04289 0.00000 -1.25716 0.00000 0.00000
- -0.04289 -1.32888 0.00000 0.00000 -1.35452 0.00000
- 0.00000 0.00000 2.61168 0.00000 0.00000 2.61168
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5980 0.0000
- -0.5980 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03728
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11490E+01
-:EFG013: EFG = 2.38399 *10**21 V / m**2
- V20 TOT/SRF= 2.06460 -1.02366
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19199 0.00000 0.00000 -1.19199 0.00000 0.00000
- 0.00000 -1.19199 0.00000 0.00000 -1.19199 0.00000
- 0.00000 0.00000 2.38399 0.00000 0.00000 2.38399
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 189.285273681 0.000000000 0.000000000 -189.285273681
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.743187811 -53.077556737 -17.031616429 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.432911833 35.403497632 14.955970961 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.912663857 -4.497980764 -17.338733965 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.239046404 0.000000000 0.000000000 9.239046404
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 47.944679085 0.000000000 0.000000000 47.944679085
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.073978937 0.000000000 0.000000000 -4.073978937
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.255315421 0.000000000 0.000000000 -15.255315421
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.396366995 0.000000000 0.000000000 11.396366995
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.036852570 0.000000000 0.000000000 1.036852570
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.364982214 0.000000000 0.000000000 6.364982214
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.604535608 5.160306146 6.885439238 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8706818E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8706818E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7902716E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7902716E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906610E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906610E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866276E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866276E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893486E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893486E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8145955E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8145955E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892247E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892247E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7883477E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7883477E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7911758E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7911758E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889191E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889191E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7886762E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7886762E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7954558E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7954558E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7976860E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7976860E-03
-:DEN : DENSITY INTEGRAL = -1608.21024309 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69371 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83343 -2.69371 -1.13973 v5,v5c,v5x -0.01004 0.12968 -0.13972
-:VZERY:v0,v0c,v0x -0.17555 0.00000 -0.17555 v5,v5c,v5x -0.17555 0.00000 -0.17555
-:VZERX:v0,v0c,v0x -0.27573 -0.08303 -0.19271 v5,v5c,v5x -0.12110 0.04147 -0.16257
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1790
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7050
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642594 -1.6011487 -1.6011487 -1.5964920 -1.5964920
-:EIG00006: -1.5954687 -1.5630674 -1.4624743 -1.4616427 -1.4616427
-:EIG00011: -1.4551511 -1.4551511 -1.4313633 -1.3947759 -1.3947759
-:EIG00016: -1.3932176 -1.3868105 -1.3868105 -1.3284390 -1.2344145
-:EIG00021: -1.2327680 -1.2327680 -1.2292377 -1.2292377 -1.1865883
-:EIG00026: -1.1573165 -1.1570975 -1.1570975 -1.1370855 -1.1370855
-:EIG00031: -1.0990550 -1.0579988 -1.0569448 -1.0569448 -1.0364639
-:EIG00036: -1.0364639 -0.9591891 -0.8804839 -0.8804839 -0.8804288
-:EIG00041: -0.8739281 -0.8739281 -0.8673406 -0.8658348 -0.8631807
-:EIG00046: -0.8631807 -0.8283139 -0.8283139 -0.7742002 -0.7624472
-
-:EIG00051: -0.7586953 -0.7568602 -0.7568602 -0.7294174 -0.7294174
-:EIG00056: -0.7132336 -0.6844067 -0.6844067 -0.6806040 -0.6806040
-:EIG00061: -0.6803727 -0.6698661 -0.6688528 -0.6688528 -0.6653486
-:EIG00066: -0.6653486 -0.6652675 -0.6650117 -0.6626007 -0.6626007
-:EIG00071: -0.6467576 -0.5840065 -0.5840065 -0.5427033 -0.5360813
-:EIG00076: -0.5360813 -0.5323262 -0.5256628 -0.5244894 -0.5244894
-:EIG00081: -0.5217603 -0.5217603 -0.5119759 -0.4978899 -0.4566819
-:EIG00086: -0.4566819 -0.4562842 -0.4548835 -0.4548835 -0.4335316
-:EIG00091: -0.4335316 -0.3957397 -0.3075576 -0.3075576 -0.3072511
-:EIG00096: -0.3058137 -0.3058137 -0.2210644 -0.1935678 -0.1935678
-
-:EIG00101: -0.1000774 -0.0985604 -0.0985604 -0.0907884 -0.0907884
-:EIG00106: -0.0374334 0.0420747 0.0420747 0.0468712 0.0489749
-:EIG00111: 0.0524991 0.0524991 0.1019258 0.1090007 0.1092449
-:EIG00116: 0.1410850 0.1411393 0.1411393 0.1441511 0.1441511
-:EIG00121: 0.1534932 0.1722797 0.1793114 0.1793114 0.1855532
-:EIG00126: 0.1855532 0.1885650 0.1974648 0.1983794 0.1983794
-:EIG00131: 0.2002173 0.2002173 0.2011219 0.2034335 0.2063393
-:EIG00136: 0.2063393 0.2069672 0.2069672 0.2086628 0.2132679
-:EIG00141: 0.2814500 0.2823594 0.2844795 0.2844795 0.2852831
-:EIG00146: 0.2852831 0.3065796 0.3076894 0.3076894 0.3099631
-
-:EIG00151: 0.3099631 0.3129711 0.3251445 0.3308090 0.3314038
-:EIG00156: 0.3314038 0.3332542 0.3332542 0.3383206 0.3393536
-:EIG00161: 0.3393536 0.3401965 0.3431775 0.3465982 0.3465982
-:EIG00166: 0.3669720 0.3867960 0.3893585 0.3893585 0.3894683
-:EIG00171: 0.3896700 0.3896700 0.3925832 0.3995201 0.3995201
-:EIG00176: 0.4006794 0.4006794 0.4008248 0.4025423 0.4059489
-:EIG00181: 0.4059489 0.4064974 0.4100621 0.4100621 0.4247982
-:EIG00186: 0.4263467 0.4263467 0.4281509 0.4281509 0.4285470
-:EIG00191: 0.4339590 0.4339590 0.4344992 0.4344992 0.4347873
-:EIG00196: 0.4389919 0.4419133 0.4500987 0.4500987 0.4618861
-
-:EIG00201: 0.4618861 0.4654892 0.4654892 0.4656582 0.4730007
-:EIG00206: 0.4730007 0.4736167 0.4738135 0.4738135 0.4747978
-:EIG00211: 0.4805440 0.4823721 0.4823721 0.4852024 0.4852024
-:EIG00216: 0.4874736 0.4876067 0.4876067 0.4880283 0.4880283
-:EIG00221: 0.4881597 0.4883987 0.4956713 0.4973640 0.4973640
-:EIG00226: 0.4988289 0.4988289 0.4989714 0.5004801 0.5004801
-:EIG00231: 0.5018082 0.5022550 0.5022550 0.5060159 0.5570434
-:EIG00236: 0.5689099 0.5711238 0.5714230 0.5714230 0.5720451
-:EIG00241: 0.5720451 0.5939313 0.5967778 0.5972146 0.5972146
-:EIG00246: 0.5986681 0.5986681 0.5996870 0.6014390 0.6014390
-
-:EIG00251: 0.6052094 0.6052094 0.6056612 0.6066921 0.6070700
-:EIG00256: 0.6186284 0.6186284 0.6192156 0.6193799 0.6193953
-:EIG00261: 0.6193953 0.6241592 0.6264597 0.6264597 0.6307816
-:EIG00266: 0.6312008 0.6312008 0.6325232 0.6358556 0.6358556
-:EIG00271: 0.6460127 0.6473696 0.6473696 0.6506492 0.6506492
-:EIG00276: 0.6508754 0.6522649 0.6522649 0.6663255 0.6745619
-:EIG00281: 0.6745619 0.6749741 0.6749741 0.6751772 0.6760600
-:EIG00286: 0.6818682 0.6870688 0.6870688 0.6882166 0.6882166
-:EIG00291: 0.6890542 0.6895851 0.6895851 0.6921264 0.6935292
-:EIG00296: 0.6935292 0.6956912 0.7000856 0.7002187 0.7007631
-
-:EIG00301: 0.7012455 0.7012455 0.7022399 0.7022399 0.7060381
-:EIG00306: 0.7122408 0.7133298 0.7133298 0.7144566 0.7145158
-:EIG00311: 0.7145158 0.7174022 0.7174022 0.7177256 0.7181404
-:EIG00316: 0.7181404 0.7186409 0.7186409 0.7246011 0.7667474
-:EIG00321: 0.7676676 0.7676676 0.7683537 0.7689592 0.7689592
-:EIG00326: 0.7747924 0.7749832 0.7768668 0.7768668 0.7780970
-:EIG00331: 0.7780970 0.7784834 0.7839484 0.7869793 0.7875774
-:EIG00336: 0.7875774 0.7878401 0.7878401 0.7885811 0.7885811
-:EIG00341: 0.7888002 0.7893837 0.7894990 0.7894990 0.7995350
-:EIG00346: 0.8075930 0.8081407 0.8081407 0.8086248 0.8086248
-
-:EIG00351: 0.8089066 0.8095793 0.8095793 0.8103791 0.8114151
-:EIG00356: 0.8114151 0.8144425 0.8144425 0.8364997 0.8549383
-:EIG00361: 0.8588235 0.8588235 0.8625192 0.8625192 0.8631361
-:EIG00366: 0.8633101 0.8633101 0.8633968 0.8650504 0.8650504
-:EIG00371: 0.8691169 0.8691169 0.8694119 0.8719423 0.8757704
-:EIG00376: 0.8757704 0.8768907 0.8768907 0.8776643 0.8778652
-:EIG00381: 0.8781655 0.8799568 0.8804654 0.8804654 0.8819484
-:EIG00386: 0.8825012 0.8825012 0.9019768 0.9019768 0.9028437
-:EIG00391: 0.9028437 0.9029409 0.9029409 0.9032529 0.9037655
-:EIG00396: 0.9047660 0.9052073 0.9052073 0.9066631 0.9079398
-
-:EIG00401: 0.9088717 0.9088717 0.9109607 0.9109607 0.9113829
-:EIG00406: 0.9208645 0.9208645 0.9222161 0.9276081 0.9276081
-:EIG00411: 0.9280929 0.9293064 0.9293064 0.9510051 0.9574246
-:EIG00416: 0.9574246 0.9582493 0.9584556 0.9586830 0.9586830
-:EIG00421: 0.9603802 0.9603802 0.9629995 0.9698299 0.9698299
-:EIG00426: 0.9799449 0.9802402 0.9802402 0.9807724 0.9832251
-:EIG00431: 0.9832251 0.9935677 0.9953236 0.9962656 0.9964071
-:EIG00436: 0.9964071 0.9975014 0.9975014 0.9976552 0.9993516
-:EIG00441: 0.9993516 1.0017139 1.0017139 1.0039345 1.0114427
-:EIG00446: 1.0114427 1.0115433 1.0134357 1.0134357 1.0160914
-
-:EIG00451: 1.0220149 1.0220149 1.0239431 1.0265154 1.0324535
-:EIG00456: 1.0324535 1.0329688 1.0329688 1.0350898 1.0352718
-:EIG00461: 1.0352718 1.0359857 1.0372647 1.0411503 1.0411503
-:EIG00466: 1.0464611 1.0464611 1.0496203 1.0578510 1.0610719
-:EIG00471: 1.0611973 1.0611973 1.0623812 1.0623812 1.0642720
-:EIG00476: 1.0642720 1.0643059 1.0712871 1.0712871 1.0802796
-:EIG00481: 1.0975785 1.1298331 1.1298331 1.1298504 1.1339691
-:EIG00486: 1.1339691 1.1492547 1.1526382 1.1526382 1.1557808
-:EIG00491: 1.1563572 1.1563572 1.1575255 1.1584739 1.1584739
-:EIG00496: 1.1594316 1.1594316 1.1662285 1.1754425 1.1821488
-
-:EIG00501: 1.1839155 1.1839155 1.1846740 1.1847790 1.1847790
-:EIG00506: 1.1884254 1.1937141 1.1995061 1.1995061 1.2013354
-:EIG00511: 1.2039639 1.2039639 1.2081584 1.2081584 1.2093086
-:EIG00516: 1.2093245 1.2093245 1.2119549 1.2122898 1.2132837
-:EIG00521: 1.2132837 1.2146812 1.2148142 1.2148142 1.2150977
-:EIG00526: 1.2150977 1.2165381 1.2165381 1.2184221 1.2231579
-:EIG00531: 1.2231579 1.2236731 1.2238834 1.2271858 1.2273028
-:EIG00536: 1.2273028 1.2284968 1.2284968 1.2309365 1.2379061
-:EIG00541: 1.2379061 1.2391487 1.2401893 1.2404733 1.2404818
-:EIG00546: 1.2404818 1.2410163 1.2410163 1.2412004 1.2412004
-
-:EIG00551: 1.2415768 1.2433498 1.2435967 1.2435967 1.2509771
-:EIG00556: 1.2509771 1.2544239 1.2586835 1.2713300 1.2713300
-:EIG00561: 1.2728864 1.2739518 1.2739518 1.2772586 1.2779397
-:EIG00566: 1.2779397 1.2797685 1.2807988 1.2807988 1.2817857
-:EIG00571: 1.2947961 1.2948408 1.2976053 1.2976053 1.2998120
-:EIG00576: 1.2998120 1.3016127 1.3016127 1.3031415 1.3155389
-:EIG00581: 1.3159626 1.3159626 1.3170102 1.3196833 1.3196833
-:EIG00586: 1.3226035 1.3226035 1.3242309 1.3242309 1.3248558
-:EIG00591: 1.3262873 1.3270791 1.3270791 1.3311963 1.3341290
-:EIG00596: 1.3361790 1.3361790 1.3472666 1.3481743 1.3482005
-
-:EIG00601: 1.3482005 1.3488701 1.3488701 1.3495688 1.3495688
-:EIG00606: 1.3501101 1.3501101 1.3510674 1.3510674 1.3512909
-:EIG00611: 1.3584517 1.3584517 1.3586484 1.3606716 1.3622477
-:EIG00616: 1.3622477 1.3631681 1.3645739 1.3707451 1.3707451
-:EIG00621: 1.3710547 1.3719956 1.3719956 1.3730507 1.3730507
-:EIG00626: 1.3741276 1.3758562 1.3758562 1.3763774 1.3767073
-:EIG00631: 1.3782797 1.3782797 1.3792360 1.3818503 1.3818937
-:EIG00636: 1.3818937 1.3838799 1.3838799 1.3844058 1.3844058
-:EIG00641: 1.3847739 1.3847739 1.3847830 1.3849599 1.3901825
-:EIG00646: 1.3963798 1.3963798 1.3970226 1.4167257 1.4171659
-
-:EIG00651: 1.4171659 1.4173614 1.4200927 1.4264770 1.4264770
-:EIG00656: 1.4274426 1.4274426 1.4320750 1.4320750 1.4326966
-:EIG00661: 1.4346054 1.4346054 1.4351260 1.4351260 1.4357112
-:EIG00666: 1.4369451 1.4373260 1.4421749 1.4445021 1.4445021
-:EIG00671: 1.4471340 1.4509894 1.4509894 1.4516644 1.4516644
-:EIG00676: 1.4530690 1.4530690 1.4533716 1.4618607 1.4618607
-:EIG00681: 1.4628438 1.4650838 1.4696234 1.4696234 1.4718185
-:EIG00686: 1.4734724 1.4734724 1.4738159 1.4738159 1.4740545
-:EIG00691: 1.4754204 1.4799507 1.4799507 1.4806449 1.4902386
-:EIG00696: 1.4905928 1.4905928 1.4926771 1.4926771 1.4963233
-
-:EIG00701: 1.4963233 1.4963908 1.4982687 1.5021559 1.5021559
-:EIG00706: 1.5040632 1.5040632 1.5047011 1.5048651 1.5055930
-:EIG00711: 1.5055930 1.5065923 1.5065923 1.5067523 1.5070638
-:EIG00716: 1.5070638 1.5072415 1.5244370 1.5244370 1.5257715
-:EIG00721: 1.5260677 1.5260677 1.5265215 1.5277392 1.5277392
-:EIG00726: 1.5296837 1.5415831 1.5415831 1.5425675 1.5471105
-:EIG00731: 1.5550493 1.5551013 1.5551013 1.5566116 1.5566116
-:EIG00736: 1.5575538 1.5592039 1.5692872 1.5692872 1.5725346
-:EIG00741: 1.5725346 1.5748849 1.5748849 1.5761878 1.5770071
-:EIG00746: 1.5770071 1.5771741 1.5775570 1.5775570 1.5775836
-
-:EIG00751: 1.5819052 1.5826089 1.5845444 1.5845444 1.5846755
-:EIG00756: 1.5861424 1.5861424 1.5886051 1.5963847 1.6006080
-:EIG00761: 1.6006080 1.6039294 1.6039294 1.6040161 1.6051843
-:EIG00766: 1.6052351 1.6052351 1.6066427 1.6091040 1.6091040
-:EIG00771: 1.6098485 1.6098485 1.6106311 1.6165867 1.6182059
-:EIG00776: 1.6182059 1.6293121 1.6348845 1.6348845 1.6391378
-:EIG00781: 1.6391378 1.6398378 1.6402799 1.6420965 1.6420965
-:EIG00786: 1.6483016 1.6483170 1.6483170 1.6491191 1.6505053
-:EIG00791: 1.6505053 1.6511618 1.6515717 1.6515717 1.6527639
-:EIG00796: 1.6532363 1.6532363 1.6538372 1.6538372 1.6547649
-
-:EIG00801: 1.6590942 1.6600163 1.6600163 1.6613390 1.6613390
-:EIG00806: 1.6622459 1.6625694 1.6625694 1.6630265 1.6639654
-:EIG00811: 1.6639654 1.6646845 1.6646845 1.6647276 1.6679362
-:EIG00816: 1.6718796 1.6767632 1.6767632 1.6791114 1.6923804
-:EIG00821: 1.6961590 1.6976081 1.6976081 1.6976924 1.6976924
-:EIG00826: 1.6991358 1.6991358 1.7017695 1.7017695 1.7032789
-:EIG00831: 1.7044491 1.7240666 1.7254117 1.7254117 1.7258720
-:EIG00836: 1.7258720 1.7296528 1.7385507 1.7553251 1.7554956
-:EIG00841: 1.7554956 1.7562090 1.7562090 1.7579814 1.7579814
-:EIG00846: 1.7581449 1.7596019 1.7596019 1.7604536 1.7604536
-
-:EIG00851: 1.7608447 1.7635403 1.7685839 1.7685839 1.7706321
-:EIG00856: 1.7716103 1.7716103 1.7744199 1.7760545 1.7760545
-:EIG00861: 1.7807694 1.7863578 1.7868117 1.7869752 1.7869752
-:EIG00866: 1.7869848 1.7869848 1.7880561 1.7887906 1.7888044
-:EIG00871: 1.7888044 1.7889845 1.7889845 1.7904164 1.7904164
-:EIG00876: 1.7942130 1.7942130 1.7952797 1.7952797 1.7967136
-:EIG00881: 1.7972867 1.8011483 1.8015983 1.8015983 1.8074730
-:EIG00886: 1.8118783 1.8288249 1.8289401 1.8289401 1.8296206
-:EIG00891: 1.8296206 1.8332400 1.8372530 1.8372530 1.8378513
-:EIG00896: 1.8392830 1.8392830 1.8448362 1.8448362 1.8455045
-
-:EIG00901: 1.8490842 1.8527281 1.8527281 1.8584942 1.8623149
-:EIG00906: 1.8623149 1.8683740 1.8683740 1.8710392 1.8715164
-:EIG00911: 1.8717086 1.8717086 1.8727407 1.8727407 1.8814658
-:EIG00916: 1.8866891 1.8866891 1.8893979 1.8895556 1.8895556
-:EIG00921: 1.8932664 1.8959431 1.8959431 1.9015775 1.9015775
-:EIG00926: 1.9030547 1.9033943 1.9033943 1.9037736 1.9040412
-:EIG00931: 1.9040412 1.9057342 1.9066284 1.9102362 1.9107847
-:EIG00936: 1.9107847 1.9215752 1.9215752 1.9241718 1.9250142
-:EIG00941: 1.9251340 1.9251340 1.9256528 1.9256528 1.9280734
-:EIG00946: 1.9280734 1.9286246 1.9312401 1.9395666 1.9395666
-
-:EIG00951: 1.9396221 1.9409498 1.9409498 1.9444945 1.9444945
-:EIG00956: 1.9459394 1.9471555 1.9471555 1.9473216 1.9488666
-:EIG00961: 1.9526829 1.9526829 1.9533982 1.9534149 1.9534149
-:EIG00966: 1.9559676 1.9560679 1.9560679 1.9572585 1.9577011
-:EIG00971: 1.9577011 1.9577204 1.9603351 1.9624217 1.9634623
-:EIG00976: 1.9634623 1.9652669 1.9657824 1.9657824 1.9677043
-:EIG00981: 1.9680297 1.9680297 1.9696415 1.9699757 1.9699757
-:EIG00986: 1.9706105 1.9713069 1.9713069 1.9742545 1.9742545
-:EIG00991: 1.9744055 1.9744055 1.9763692 1.9764630 1.9764630
-:EIG00996: 1.9808834 1.9817545 1.9888215 1.9888215 1.9920436
-
-:EIG01001: 1.9962106 1.9962106 1.9979392 1.9979392 2.0090272
-:EIG01006: 2.0090272 2.0090846 2.0094912 2.0180317 2.0215826
-:EIG01011: 2.0216320 2.0216320 2.0222757 2.0232579 2.0232579
-:EIG01016: 2.0233493 2.0247249 2.0247249 2.0263586 2.0263586
-:EIG01021: 2.0349289 2.0451024 2.0451024 2.0464780 2.0475832
-:EIG01026: 2.0476186 2.0476186 2.0481121 2.0486484 2.0487029
-:EIG01031: 2.0487029 2.0507534 2.0507534 2.0513800 2.0530015
-:EIG01036: 2.0530015 2.0545557 2.0545557 2.0585561 2.0585561
-:EIG01041: 2.0588284 2.0612089 2.0614228 2.0614228 2.0623331
-:EIG01046: 2.0623331 2.0645636 2.0647756 2.0649185 2.0649185
-
-:EIG01051: 2.0714202 2.0723822 2.0723822 2.0737468 2.0741501
-:EIG01056: 2.0741501 2.0919093 2.0934696 2.0934696 2.0969145
-:EIG01061: 2.0996219 2.0996219 2.1067107 2.1085804 2.1085804
-:EIG01066: 2.1093353 2.1102449 2.1102449 2.1103250 2.1111727
-:EIG01071: 2.1117171 2.1117171 2.1158273 2.1158273 2.1165070
-:EIG01076: 2.1171159 2.1171159 2.1174436 2.1174436 2.1180313
-:EIG01081: 2.1211832 2.1218351 2.1218351 2.1230284 2.1230284
-:EIG01086: 2.1230379 2.1275674 2.1400381 2.1400381 2.1503593
-:EIG01091: 2.1503593 2.1509095 2.1517442 2.1517442 2.1535058
-:EIG01096: 2.1535445 2.1538941 2.1566970 2.1566970 2.1590853
-
-:EIG01101: 2.1590853 2.1596967 2.1620255 2.1620255 2.1627463
-:EIG01106: 2.1627463 2.1629825 2.1631829 2.1631829 2.1633141
-:EIG01111: 2.1636516 2.1649828 2.1649828 2.1653973 2.1653973
-:EIG01116: 2.1696946 2.1701134 2.1703584 2.1703584 2.1704889
-:EIG01121: 2.1721601 2.1721601 2.1757493 2.1763077 2.1763077
-:EIG01126: 2.1820850 2.1837859 2.1837859 2.1843895 2.1853642
-:EIG01131: 2.1858949 2.1863254 2.1863254 2.1863937 2.1863937
-:EIG01136: 2.1872088 2.1872088 2.1876210 2.1876210 2.1904690
-:EIG01141: 2.1910102 2.1928442 2.1928442 2.1980366 2.2000119
-:EIG01146: 2.2004689 2.2004689 2.2019273 2.2019273 2.2024387
-
-:EIG01151: 2.2067380 2.2079195 2.2079195 2.2083895 2.2086553
-:EIG01156: 2.2086553 2.2088738 2.2088738 2.2099069 2.2099069
-:EIG01161: 2.2100596 2.2111883 2.2115804 2.2115804 2.2120508
-:EIG01166: 2.2126257 2.2136951 2.2136951 2.2151412 2.2163891
-:EIG01171: 2.2167478 2.2167478 2.2181726 2.2181726 2.2199930
-:EIG01176: 2.2203316 2.2203316 2.2207695 2.2207695 2.2211434
-:EIG01181: 2.2215717 2.2215717 2.2223320 2.2223320 2.2232460
-:EIG01186: 2.2247196 2.2253144 2.2253144 2.2287300 2.2305789
-:EIG01191: 2.2429688 2.2432141 2.2432141 2.2432784 2.2432784
-:EIG01196: 2.2446329 2.2446818 2.2446818 2.2485712 2.2485712
-
-:EIG01201: 2.2490928 2.2529163 2.2529163 2.2540604 2.2557598
-:EIG01206: 2.2557598 2.2565932 2.2576954 2.2602871 2.2602871
-:EIG01211: 2.2717221 2.2717221 2.2719985 2.2740193 2.2740193
-:EIG01216: 2.2745325 2.2926890 2.3050981 2.3050981 2.3062533
-:EIG01221: 2.3104204 2.3104204 2.3369222 2.3409713 2.3409713
-:EIG01226: 2.3436302 2.3436302 2.3442426 2.3464193 2.3483230
-:EIG01231: 2.3489039 2.3489039 2.3504617 2.3509767 2.3509767
-:EIG01236: 2.3549298 2.3562350 2.3562350 2.3568906 2.3568906
-:EIG01241: 2.3606804 2.3788246 2.3788246 2.3790425 2.3810125
-:EIG01246: 2.3810125 2.3865067 2.3946691 2.3946691 2.3949977
-
-:EIG01251: 2.3956633 2.3956633 2.3970450 2.3970450 2.3971604
-:EIG01256: 2.3984524 2.3986080 2.3992937 2.3992937 2.3995277
-:EIG01261: 2.3996001 2.3996001 2.4020876 2.4020876 2.4045850
-:EIG01266: 2.4045850 2.4096699 2.4096699 2.4098130 2.4126769
-:EIG01271: 2.4128184 2.4128184 2.4133652 2.4135709 2.4135709
-:EIG01276: 2.4143552 2.4159386 2.4160829 2.4160829 2.4174938
-:EIG01281: 2.4178618 2.4178618 2.4186481 2.4186481 2.4197677
-:EIG01286: 2.4197677 2.4203506 2.4207324 2.4207324 2.4213257
-:EIG01291: 2.4213257 2.4231981 2.4244445 2.4276194 2.4276194
-:EIG01296: 2.4311624 2.4360513 2.4398069 2.4404278 2.4404278
-
-:EIG01301: 2.4405244 2.4422994 2.4422994 2.4424821 2.4424821
-:EIG01306: 2.4429489 2.4429489 2.4444781 2.4510208 2.4510208
-:EIG01311: 2.4519031 2.4519450 2.4519450 2.4542360 2.4556160
-:EIG01316: 2.4556160 2.4606492 2.4620439 2.4620439 2.4621404
-:EIG01321: 2.4671495 2.4679499 2.4679499 2.4689937 2.4689937
-:EIG01326: 2.4697581 2.4713611 2.4713611 2.4727891 2.4730090
-:EIG01331: 2.4730090 2.4753461 2.4753461 2.4780963 2.4804668
-:EIG01336: 2.4830568 2.4830568 2.4839668 2.4889519 2.4906713
-:EIG01341: 2.4906713 2.4911783 2.4911783 2.4971546
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454884 -0.398928 2.00000000
-:BAN00090: 90 -0.437543 -0.396880 2.00000000
-:BAN00091: 91 -0.433532 -0.390941 2.00000000
-:BAN00092: 92 -0.395740 -0.369694 2.00000000
-:BAN00093: 93 -0.383133 -0.307558 2.00000000
-:BAN00094: 94 -0.382624 -0.307558 2.00000000
-:BAN00095: 95 -0.375945 -0.307251 2.00000000
-:BAN00096: 96 -0.340181 -0.299901 2.00000000
-:BAN00097: 97 -0.305814 -0.268454 2.00000000
-:BAN00098: 98 -0.221749 -0.204819 1.89900212
-:BAN00099: 99 -0.205332 -0.193568 0.10099788
-:BAN00100: 100 -0.197746 -0.193568 0.00000000
-:BAN00101: 101 -0.156405 -0.100077 0.00000000
-:BAN00102: 102 -0.099430 -0.071642 0.00000000
-:BAN00103: 103 -0.098560 -0.058618 0.00000000
-:BAN00104: 104 -0.090788 -0.043033 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2052887973
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.828206
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1462 0.0208 0.0030 0.3751 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1748 1.1462 -0.6431 0.0208 -0.8145 0.0030 -0.8276
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45222 -5.10178 4.64956 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970097
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7361 0.0303 -0.7446 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53555 -0.50819 -2.55085 4.08639 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970574
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4827 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7287 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48394 -0.12203 -2.64815 4.13211 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981054
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21155 -0.19208 -2.30292 4.51447 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980927
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3002 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3002 -0.7222 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46487 -2.13428 -2.33056 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992138
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3106 0.0309 0.0043 0.3605 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83944 -1.52015 -2.31930 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987363
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4810 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61780 -2.31742 -2.30037 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982036
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6465 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6465 -1.2657 1.3002 -0.7184 0.0308 -0.7438 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72908 -2.29384 -2.43521 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.982965
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49733 -2.31463 -2.18272 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983685
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62943 -2.30990 -2.31954 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982659
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2631 1.3009 -0.7154 0.0307 -0.7424 0.0043 -0.8403
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71178 -2.32206 -2.38973 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984840
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3462 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2656 1.3042 -0.7153 0.0307 -0.7524 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21622 -0.05208 -2.24019 4.45641 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986184
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3513 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2591 1.3071 -0.7061 0.0307 -0.7478 0.0042 -0.8441
-:VZZ013: EFG INSIDE SPHERE 13 = 4.245508 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000001
-
-:SUM : SUM OF EIGENVALUES = -172.879468562
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.674000253 0.000000000 0.000000000 163.674000253
-
-:1S 001: 1S -19.801702150 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.402428203 2.307246628 21.277700674 0.000000000
-
-:1S 002: 1S -19.739739031 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.615029753 -35.368957220 -4.179379075 0.000000000
-
-:1S 003: 1S -19.734636518 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.730362077 -0.940334545 13.698124459 0.000000000
-
-:1S 004: 1S -19.721536074 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.192283880 0.000000000 0.000000000 -5.192283880
-
-:1S 005: 1S -19.719879075 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.606297182 0.000000000 0.000000000 -13.606297182
-
-:1S 006: 1S -19.705144141 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.347182844 0.000000000 0.000000000 1.347182844
-
-:1S 007: 1S -19.720631238 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.249962300 0.000000000 0.000000000 6.249962300
-
-:1S 008: 1S -19.714679910 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.582626320 0.000000000 0.000000000 -6.582626320
-
-:1S 009: 1S -19.718003372 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.344013771 0.000000000 0.000000000 -0.344013771
-
-:1S 010: 1S -19.718087099 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.507916767 0.000000000 0.000000000 -4.507916767
-
-:1S 011: 1S -19.711685304 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.287763203 -3.272771156 -4.153240741 0.000000000
-
-:1S 012: 1S -19.710501609 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700770219 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975384
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975388
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778464 0.000000 122.811100 127.589565
-:RTO002: 2 4.611265 0.000000 122.765145 127.376410
-:RTO003: 3 4.610148 0.000000 122.763613 127.373762
-:RTO004: 4 4.607516 0.000000 122.758993 127.366508
-:RTO005: 5 4.605604 0.000000 122.758713 127.364317
-:RTO006: 6 4.606280 0.000000 122.752235 127.358515
-:RTO007: 7 4.610218 0.000000 122.755674 127.365892
-:RTO008: 8 4.610618 0.000000 122.758515 127.369133
-:RTO009: 9 4.604207 0.000000 122.757706 127.361913
-:RTO010: 10 4.608017 0.000000 122.757600 127.365618
-:RTO011: 11 4.610081 0.000000 122.758101 127.368182
-:RTO012: 12 4.601819 0.000000 122.756830 127.358649
-:RTO013: 13 4.590421 0.000000 122.756744 127.347165
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4145128
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8279640
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698519
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703275
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808068
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9806804
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9918910
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871171
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817880
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827187
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834392
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824124
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9845942
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859374
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4335907
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216421
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692806
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704601
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807993
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813260
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928590
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872293
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819303
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834613
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835555
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825662
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9854079
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870132
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076064
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006712
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001755
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000334
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007745
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0011571
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001476
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001777
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008900
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001539
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001949
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0009738
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0012853
-
-:DIS : CHARGE DISTANCE ( 0.0076064 for atom 1 spin 1) 0.0009330
-:BIG check (qbig,qrms,qtot) 0.254D-02 0.140D-02 0.933D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 17 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70126 DISTAN 1.161E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33953 DISTAN 3.958E-02 %
- Step History
- 1 2.0000E-01 5.7253E-01 3.2936E-01 1.0000E+00
- 2 2.0000E-01 7.5844E-01 2.5770E-01 1.0000E+00
- 3 2.0000E-01 1.7809E+00 2.0308E-01 1.0000E+00
- 4 1.6309E-01 4.8987E-01 6.9481E-02 1.0000E+00
- 5 1.7867E-01 1.7887E+00 6.6898E-02 1.0000E+00
- 6 1.3853E-01 5.7192E-01 5.7277E-02 1.0000E+00
- 7 1.4661E-01 9.0357E-01 3.6116E-02 1.0000E+00
- 8 1.5807E-01 9.0357E-01 3.3059E-02 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 9
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 1.566453E+00 0.000000E+00 1.959045E-01 5.670018E+00 6.365030E+00 0.000000E+00
- 2 6.932110E-01 0.000000E+00 4.956437E-01 1.691654E+00 3.221367E+00 0.000000E+00
- 3 1.802188E-01 0.000000E+00 8.831236E-01 3.786188E-01 5.676880E-01 0.000000E+00
- 4 7.073210E-02 0.000000E+00 6.093793E-02 2.227108E-01 3.132338E-01 0.000000E+00
- 5 5.496738E-03 0.000000E+00 7.857743E-01 3.455653E-02 4.641855E-02 0.000000E+00
- 6 1.284118E-04 0.000000E+00 3.956028E-02 2.153861E-03 2.191457E-03 0.000000E+00
- 7 4.258410E-05 0.000000E+00 3.772212E-02 2.363165E-04 2.904935E-04 0.000000E+00
- 8 1.189156E-05 0.000000E+00 1.762848E-02 5.126750E-05 7.588476E-05 0.000000E+00
-
-:INFO : <Y>/<S> 0.196D+01 0.362D+01
-:INFO : Ratio Explained 5.068E-06
-Expected diagonalization 4.7503E+00 3.0144E-04
-:INFO : Singular value 6.437E+00 Weight 1.000E+00 Projections -2.190E-03 -3.139E-02
-:INFO : Singular value 3.224E+00 Weight 1.000E+00 Projections 2.110E-03 -3.696E-03
-:INFO : Singular value 5.698E-01 Weight 1.000E+00 Projections -1.292E-03 6.629E-03
-:INFO : Singular value 3.142E-01 Weight 1.000E+00 Projections 2.599E-02 1.801E-03
-:INFO : Singular value 4.558E-02 Weight 1.000E+00 Projections -2.079E-03 -2.307E-02
-:INFO : Singular value 2.194E-03 Weight 9.815E-01 Projections -3.685E-03 2.793E-02
-:INFO : Singular value 2.929E-04 Weight 4.856E-01 Projections 3.245E-02 -1.931E-04
-:INFO : Singular value 7.514E-05 Weight 5.850E-02 Projections 2.481E-02 -3.852E-03
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 7.52 2.948E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 4.21 5.842E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.155D+00 0.200D+00 0.922D+01 0.155D+00
-:DIRM : MEMORY 8/8 RESCALE 9.85 RED 1.112 PRED 0.033 NEXT 0.016 COND 7.81E-01
-:INFOA : Angle MSEC to MSR1 Full 1.28
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.664E-03 |PRATT|= 5.376E-02 ANGLE= 40.5 DEGREES
-:DIRQ : |MSR1|= 1.650E-03 |PRATT|= 5.321E-02 ANGLE= 39.0 DEGREES
-:DIR : |MSR1|= 2.343E-03 |PRATT|= 7.564E-02 ANGLE= 39.8 DEGREES
-:MIX : MSR1 REGULARIZATION: 3.01E-04 GREED: 0.155 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4335703
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216610
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692961
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704515
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808123
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813174
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928181
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872403
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819396
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834462
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835693
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825732
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853949
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870054
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22708461
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.611 0.000 0.000 -25.611 partial forces
-:FOR002: 2.ATOM 50.948 -50.770 4.246 0.000 partial forces
-:FOR003: 3.ATOM 10.777 0.035 10.777 0.000 partial forces
-:FOR004: 4.ATOM 6.544 -5.438 -3.641 0.000 partial forces
-:FOR005: 5.ATOM 4.047 0.000 0.000 4.047 partial forces
-:FOR006: 6.ATOM 34.338 0.000 0.000 34.338 partial forces
-:FOR007: 7.ATOM 2.727 0.000 0.000 -2.727 partial forces
-:FOR008: 8.ATOM 9.005 0.000 0.000 -9.005 partial forces
-:FOR009: 9.ATOM 4.814 0.000 0.000 4.814 partial forces
-:FOR010: 10.ATOM 0.693 0.000 0.000 0.693 partial forces
-:FOR011: 11.ATOM 1.857 0.000 0.000 1.857 partial forces
-:FOR012: 12.ATOM 3.321 1.888 2.732 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.806 22.180 0.000 partial forces
-:FCA002: 2.ATOM -50.770 4.246 0.000 partial forces
-:FCA003: 3.ATOM 0.035 10.777 0.000 partial forces
-:FCA004: 4.ATOM -5.438 -3.641 0.000 partial forces
-:FCA005: 5.ATOM 2.023 3.505 0.000 partial forces
-:FCA006: 6.ATOM 17.169 29.738 0.000 partial forces
-:FCA007: 7.ATOM -2.727 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.503 -7.799 0.000 partial forces
-:FCA009: 9.ATOM 4.814 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.346 0.600 0.000 partial forces
-:FCA011: 11.ATOM 1.857 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.888 2.732 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.786675608 14.786675608 0.000000000 partial forces
-:FGL002: 2.ATOM -58.624504417 -25.066167963 0.000000000 partial forces
-:FGL003: 3.ATOM 0.039883832 10.796533802 0.000000000 partial forces
-:FGL004: 4.ATOM -6.279625615 -6.780422314 0.000000000 partial forces
-:FGL005: 5.ATOM 2.336399433 4.672798865 0.000000000 partial forces
-:FGL006: 6.ATOM 19.825274035 39.650548070 0.000000000 partial forces
-:FGL007: 7.ATOM -3.148632917 -1.574316458 0.000000000 partial forces
-:FGL008: 8.ATOM -5.199243049 -10.398486097 0.000000000 partial forces
-:FGL009: 9.ATOM 5.558428949 2.779214475 0.000000000 partial forces
-:FGL010: 10.ATOM 0.400010667 0.800021334 0.000000000 partial forces
-:FGL011: 11.ATOM 2.144354471 1.072177236 0.000000000 partial forces
-:FGL012: 12.ATOM 2.179537669 3.821967332 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE019: 19. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11498E+01
-:EFG001: EFG = 4.76389 *10**21 V / m**2
- V20 TOT/SRF= 4.12565 0.19415
- V22 TOT/SRF= 1.25546 -1.00302
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12649 0.00000 0.00000 -1.12649 0.00000 0.00000
- 0.00000 -3.63740 0.00000 0.00000 -3.63740 0.00000
- 0.00000 0.00000 4.76389 0.00000 0.00000 4.76389
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52707
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22222 *10**21 V / m**2
- V20 TOT/SRF= 1.92450 -1.05276
- V22 TOT/SRF= 0.36885 -0.09782
- V22M TOT/SRF= -0.54470 -0.04471
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74226 -0.54470 0.00000 -0.45327 0.00000 0.00000
- -0.54470 -1.47997 0.00000 0.00000 -1.76895 0.00000
- 0.00000 0.00000 2.22222 0.00000 0.00000 2.22222
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5305 0.0000
- -0.5305 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59205
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31029 *10**21 V / m**2
- V20 TOT/SRF= 2.00077 -1.00579
- V22 TOT/SRF= 0.54387 -0.00441
- V22M TOT/SRF= -0.09185 0.02148
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61128 -0.09185 0.00000 -0.60357 0.00000 0.00000
- -0.09185 -1.69901 0.00000 0.00000 -1.70672 0.00000
- 0.00000 0.00000 2.31029 0.00000 0.00000 2.31029
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0838 0.0000
- -0.0838 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47749
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70000 *10**21 V / m**2
- V20 TOT/SRF= 2.33827 -0.99699
- V22 TOT/SRF= 0.03090 -0.01047
- V22M TOT/SRF= -0.18128 -0.00029
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31910 -0.18128 0.00000 -1.16610 0.00000 0.00000
- -0.18128 -1.38090 0.00000 0.00000 -1.53390 0.00000
- 0.00000 0.00000 2.70000 0.00000 0.00000 2.70000
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8440 0.0000
- -0.8440 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13622
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11641E+01
-:EFG005: EFG = 2.63458 *10**21 V / m**2
- V20 TOT/SRF= -1.21702 0.50200
- V22 TOT/SRF= 1.93193 -0.86207
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63458 0.00000 0.00000 2.63458 0.00000 0.00000
- 0.00000 -1.22928 0.00000 0.00000 -1.22928 0.00000
- 0.00000 0.00000 -1.40530 0.00000 0.00000 -1.40530
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06681
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90450 *10**21 V / m**2
- V20 TOT/SRF= -1.16096 0.53931
- V22 TOT/SRF= 1.23422 -0.95290
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90450 0.00000 0.00000 1.90450 0.00000 0.00000
- 0.00000 -0.56394 0.00000 0.00000 -0.56394 0.00000
- 0.00000 0.00000 -1.34056 0.00000 0.00000 -1.34056
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40778
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77932 *10**21 V / m**2
- V20 TOT/SRF= -1.21835 0.48675
- V22 TOT/SRF= 2.07590 -0.88580
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77932 0.00000 0.00000 2.77932 0.00000 0.00000
- 0.00000 -1.37248 0.00000 0.00000 -1.37248 0.00000
- 0.00000 0.00000 -1.40683 0.00000 0.00000 -1.40683
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01236
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11590E+01
-:EFG008: EFG = 2.91603 *10**21 V / m**2
- V20 TOT/SRF= -1.30506 0.50419
- V22 TOT/SRF= 2.16255 -0.84688
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91603 0.00000 0.00000 2.91603 0.00000 0.00000
- 0.00000 -1.40908 0.00000 0.00000 -1.40908 0.00000
- 0.00000 0.00000 -1.50695 0.00000 0.00000 -1.50695
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03356
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66325 *10**21 V / m**2
- V20 TOT/SRF= -1.09759 0.50148
- V22 TOT/SRF= 2.02956 -0.86350
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66325 0.00000 0.00000 2.66325 0.00000 0.00000
- 0.00000 -1.39586 0.00000 0.00000 -1.39586 0.00000
- 0.00000 0.00000 -1.26739 0.00000 0.00000 -1.26739
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04824
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81689 *10**21 V / m**2
- V20 TOT/SRF= -1.22278 0.49597
- V22 TOT/SRF= 2.11092 -0.85693
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81689 0.00000 0.00000 2.81689 0.00000 0.00000
- 0.00000 -1.40494 0.00000 0.00000 -1.40494 0.00000
- 0.00000 0.00000 -1.41195 0.00000 0.00000 -1.41195
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00249
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90253 *10**21 V / m**2
- V20 TOT/SRF= -1.29112 0.48535
- V22 TOT/SRF= 2.15710 -0.85546
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90253 0.00000 0.00000 2.90253 0.00000 0.00000
- 0.00000 -1.41167 0.00000 0.00000 -1.41167 0.00000
- 0.00000 0.00000 -1.49086 0.00000 0.00000 -1.49086
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02728
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61253 *10**21 V / m**2
- V20 TOT/SRF= 2.26252 -1.00630
- V22 TOT/SRF= 0.02298 0.01017
- V22M TOT/SRF= -0.04278 0.00484
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28329 -0.04278 0.00000 -1.25771 0.00000 0.00000
- -0.04278 -1.32925 0.00000 0.00000 -1.35483 0.00000
- 0.00000 0.00000 2.61253 0.00000 0.00000 2.61253
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5980 0.0000
- -0.5980 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03718
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11490E+01
-:EFG013: EFG = 2.38488 *10**21 V / m**2
- V20 TOT/SRF= 2.06537 -1.02356
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19244 0.00000 0.00000 -1.19244 0.00000 0.00000
- 0.00000 -1.19244 0.00000 0.00000 -1.19244 0.00000
- 0.00000 0.00000 2.38488 0.00000 0.00000 2.38488
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.717114200 0.000000000 0.000000000 -188.717114200
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.535861201 -52.918766761 -16.847433153 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.356091366 35.333688907 14.923812283 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.888704195 -4.442874339 -17.328202601 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.201872862 0.000000000 0.000000000 9.201872862
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.030192124 0.000000000 0.000000000 48.030192124
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.044201910 0.000000000 0.000000000 -4.044201910
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.259629715 0.000000000 0.000000000 -15.259629715
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.405598092 0.000000000 0.000000000 11.405598092
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.045903678 0.000000000 0.000000000 1.045903678
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.348704817 0.000000000 0.000000000 6.348704817
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.624112470 5.130285778 6.932206267 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708035E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708035E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903648E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903648E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907092E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907092E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866842E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866842E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894050E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894050E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146403E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146403E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892847E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892847E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884105E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884105E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912268E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912268E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889779E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889779E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887250E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887250E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955149E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955149E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977358E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977358E-03
-:DEN : DENSITY INTEGRAL = -1608.20951007 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69370 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83346 -2.69370 -1.13977 v5,v5c,v5x -0.00900 0.12968 -0.13868
-:VZERY:v0,v0c,v0x -0.17555 0.00000 -0.17555 v5,v5c,v5x -0.17555 0.00000 -0.17555
-:VZERX:v0,v0c,v0x -0.27568 -0.08303 -0.19265 v5,v5c,v5x -0.12114 0.04147 -0.16261
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642621 -1.6011434 -1.6011434 -1.5965017 -1.5965017
-:EIG00006: -1.5954789 -1.5630571 -1.4624741 -1.4616475 -1.4616475
-:EIG00011: -1.4551504 -1.4551504 -1.4313624 -1.3947749 -1.3947749
-:EIG00016: -1.3932296 -1.3868082 -1.3868082 -1.3284258 -1.2344122
-:EIG00021: -1.2327728 -1.2327728 -1.2292303 -1.2292303 -1.1865956
-:EIG00026: -1.1573202 -1.1571003 -1.1571003 -1.1370841 -1.1370841
-:EIG00031: -1.0990473 -1.0580069 -1.0569451 -1.0569451 -1.0364583
-:EIG00036: -1.0364583 -0.9591705 -0.8804854 -0.8804854 -0.8804234
-:EIG00041: -0.8739332 -0.8739332 -0.8673450 -0.8658296 -0.8631828
-:EIG00046: -0.8631828 -0.8283104 -0.8283104 -0.7741922 -0.7624530
-
-:EIG00051: -0.7586981 -0.7568541 -0.7568541 -0.7294170 -0.7294170
-:EIG00056: -0.7132304 -0.6844060 -0.6844060 -0.6806165 -0.6806165
-:EIG00061: -0.6803835 -0.6698535 -0.6688523 -0.6688523 -0.6653553
-:EIG00066: -0.6653553 -0.6652755 -0.6650149 -0.6626005 -0.6626005
-:EIG00071: -0.6467524 -0.5840049 -0.5840049 -0.5427026 -0.5360839
-:EIG00076: -0.5360839 -0.5323322 -0.5256657 -0.5245007 -0.5245007
-:EIG00081: -0.5217594 -0.5217594 -0.5118694 -0.4978914 -0.4566846
-:EIG00086: -0.4566846 -0.4562972 -0.4548833 -0.4548833 -0.4335318
-:EIG00091: -0.4335318 -0.3957327 -0.3075631 -0.3075631 -0.3072554
-:EIG00096: -0.3058106 -0.3058106 -0.2210644 -0.1934564 -0.1934564
-
-:EIG00101: -0.1000831 -0.0985686 -0.0985686 -0.0907830 -0.0907830
-:EIG00106: -0.0374299 0.0420692 0.0420692 0.0468570 0.0489707
-:EIG00111: 0.0525035 0.0525035 0.1019302 0.1090031 0.1092495
-:EIG00116: 0.1410788 0.1411349 0.1411349 0.1441449 0.1441449
-:EIG00121: 0.1534978 0.1722773 0.1792998 0.1792998 0.1855591
-:EIG00126: 0.1855591 0.1885720 0.1974683 0.1983854 0.1983854
-:EIG00131: 0.2002155 0.2002155 0.2011382 0.2034858 0.2063706
-:EIG00136: 0.2063706 0.2069233 0.2069233 0.2086509 0.2132941
-:EIG00141: 0.2814694 0.2824051 0.2845026 0.2845026 0.2852554
-:EIG00146: 0.2852554 0.3066160 0.3077225 0.3077225 0.3099698
-
-:EIG00151: 0.3099698 0.3129752 0.3251503 0.3308038 0.3313969
-:EIG00156: 0.3313969 0.3332508 0.3332508 0.3383171 0.3393479
-:EIG00161: 0.3393479 0.3401931 0.3431535 0.3465988 0.3465988
-:EIG00166: 0.3669692 0.3868306 0.3893484 0.3893484 0.3894691
-:EIG00171: 0.3896859 0.3896859 0.3925900 0.3995422 0.3995422
-:EIG00176: 0.4006697 0.4006697 0.4008409 0.4025219 0.4059479
-:EIG00181: 0.4059479 0.4064935 0.4100553 0.4100553 0.4247959
-:EIG00186: 0.4263413 0.4263413 0.4281482 0.4281482 0.4285456
-:EIG00191: 0.4339164 0.4339164 0.4344758 0.4344758 0.4347731
-:EIG00196: 0.4389731 0.4419287 0.4501148 0.4501148 0.4618827
-
-:EIG00201: 0.4618827 0.4654814 0.4654814 0.4656478 0.4730184
-:EIG00206: 0.4730184 0.4736294 0.4738375 0.4738375 0.4747780
-:EIG00211: 0.4806012 0.4824203 0.4824203 0.4851969 0.4851969
-:EIG00216: 0.4874686 0.4876100 0.4876100 0.4880365 0.4880365
-:EIG00221: 0.4881832 0.4884028 0.4956628 0.4973622 0.4973622
-:EIG00226: 0.4988280 0.4988280 0.4989871 0.5005053 0.5005053
-:EIG00231: 0.5018329 0.5022682 0.5022682 0.5060392 0.5570627
-:EIG00236: 0.5689414 0.5710951 0.5714297 0.5714297 0.5720734
-:EIG00241: 0.5720734 0.5939347 0.5968014 0.5972327 0.5972327
-:EIG00246: 0.5986859 0.5986859 0.5996934 0.6014344 0.6014344
-
-:EIG00251: 0.6052008 0.6052008 0.6056568 0.6066971 0.6070667
-:EIG00256: 0.6185788 0.6185788 0.6191810 0.6193707 0.6193773
-:EIG00261: 0.6193773 0.6241529 0.6264729 0.6264729 0.6307753
-:EIG00266: 0.6312033 0.6312033 0.6325234 0.6358444 0.6358444
-:EIG00271: 0.6460027 0.6473702 0.6473702 0.6506865 0.6506865
-:EIG00276: 0.6509035 0.6522791 0.6522791 0.6663188 0.6745877
-:EIG00281: 0.6745877 0.6750202 0.6750202 0.6751974 0.6760591
-:EIG00286: 0.6818750 0.6870651 0.6870651 0.6882135 0.6882135
-:EIG00291: 0.6890475 0.6895813 0.6895813 0.6921204 0.6935212
-:EIG00296: 0.6935212 0.6956830 0.7000796 0.7002168 0.7007664
-
-:EIG00301: 0.7012393 0.7012393 0.7022381 0.7022381 0.7060458
-:EIG00306: 0.7122492 0.7133256 0.7133256 0.7144483 0.7144750
-:EIG00311: 0.7144750 0.7173728 0.7173728 0.7176886 0.7181346
-:EIG00316: 0.7181346 0.7186085 0.7186085 0.7246279 0.7667481
-:EIG00321: 0.7677001 0.7677001 0.7683517 0.7689987 0.7689987
-:EIG00326: 0.7747920 0.7749896 0.7768648 0.7768648 0.7781009
-:EIG00331: 0.7781009 0.7784835 0.7840295 0.7869860 0.7875833
-:EIG00336: 0.7875833 0.7878407 0.7878407 0.7885915 0.7885915
-:EIG00341: 0.7887986 0.7893796 0.7894807 0.7894807 0.7995316
-:EIG00346: 0.8076091 0.8081529 0.8081529 0.8086255 0.8086255
-
-:EIG00351: 0.8089397 0.8095951 0.8095951 0.8103862 0.8114525
-:EIG00356: 0.8114525 0.8144766 0.8144766 0.8364917 0.8549647
-:EIG00361: 0.8588234 0.8588234 0.8625272 0.8625272 0.8631469
-:EIG00366: 0.8633090 0.8633090 0.8633885 0.8650463 0.8650463
-:EIG00371: 0.8691117 0.8691117 0.8694052 0.8719404 0.8757832
-:EIG00376: 0.8757832 0.8768901 0.8768901 0.8776655 0.8778627
-:EIG00381: 0.8781765 0.8799831 0.8804878 0.8804878 0.8819712
-:EIG00386: 0.8825133 0.8825133 0.9019798 0.9019798 0.9028125
-:EIG00391: 0.9028125 0.9029534 0.9029534 0.9032453 0.9037870
-:EIG00396: 0.9047209 0.9052161 0.9052161 0.9067033 0.9078978
-
-:EIG00401: 0.9088669 0.9088669 0.9109464 0.9109464 0.9114034
-:EIG00406: 0.9208755 0.9208755 0.9222254 0.9276177 0.9276177
-:EIG00411: 0.9281381 0.9292776 0.9292776 0.9510004 0.9574300
-:EIG00416: 0.9574300 0.9582500 0.9584572 0.9586825 0.9586825
-:EIG00421: 0.9603793 0.9603793 0.9629902 0.9698508 0.9698508
-:EIG00426: 0.9799397 0.9802558 0.9802558 0.9808163 0.9832176
-:EIG00431: 0.9832176 0.9935808 0.9953169 0.9962836 0.9963765
-:EIG00436: 0.9963765 0.9974998 0.9974998 0.9976436 0.9993754
-:EIG00441: 0.9993754 1.0017282 1.0017282 1.0039049 1.0114207
-:EIG00446: 1.0114207 1.0115340 1.0134186 1.0134186 1.0161140
-
-:EIG00451: 1.0220319 1.0220319 1.0239568 1.0265077 1.0325018
-:EIG00456: 1.0325018 1.0330017 1.0330017 1.0351866 1.0352862
-:EIG00461: 1.0352862 1.0360424 1.0373065 1.0411880 1.0411880
-:EIG00466: 1.0464710 1.0464710 1.0496389 1.0578406 1.0610324
-:EIG00471: 1.0611695 1.0611695 1.0623636 1.0623636 1.0642824
-:EIG00476: 1.0642824 1.0643070 1.0713042 1.0713042 1.0802903
-:EIG00481: 1.0975796 1.1298150 1.1298150 1.1298352 1.1339541
-:EIG00486: 1.1339541 1.1492429 1.1526393 1.1526393 1.1557751
-:EIG00491: 1.1563368 1.1563368 1.1575008 1.1584961 1.1584961
-:EIG00496: 1.1594314 1.1594314 1.1662201 1.1754448 1.1821411
-
-:EIG00501: 1.1839432 1.1839432 1.1846913 1.1847867 1.1847867
-:EIG00506: 1.1884266 1.1937169 1.1995338 1.1995338 1.2013932
-:EIG00511: 1.2039909 1.2039909 1.2081543 1.2081543 1.2093100
-:EIG00516: 1.2093204 1.2093204 1.2119487 1.2122896 1.2132769
-:EIG00521: 1.2132769 1.2146719 1.2147895 1.2147895 1.2150972
-:EIG00526: 1.2150972 1.2165335 1.2165335 1.2183960 1.2231599
-:EIG00531: 1.2231599 1.2236778 1.2238975 1.2272061 1.2273159
-:EIG00536: 1.2273159 1.2285005 1.2285005 1.2309499 1.2378877
-:EIG00541: 1.2378877 1.2391317 1.2402071 1.2404445 1.2404445
-:EIG00546: 1.2404823 1.2410169 1.2410169 1.2411969 1.2411969
-
-:EIG00551: 1.2415635 1.2433166 1.2435700 1.2435700 1.2509724
-:EIG00556: 1.2509724 1.2544678 1.2587324 1.2713397 1.2713397
-:EIG00561: 1.2728924 1.2739479 1.2739479 1.2772857 1.2779455
-:EIG00566: 1.2779455 1.2797788 1.2808006 1.2808006 1.2817938
-:EIG00571: 1.2948391 1.2948596 1.2976857 1.2976857 1.2998302
-:EIG00576: 1.2998302 1.3016109 1.3016109 1.3031585 1.3155329
-:EIG00581: 1.3159599 1.3159599 1.3170055 1.3196918 1.3196918
-:EIG00586: 1.3226034 1.3226034 1.3242398 1.3242398 1.3248710
-:EIG00591: 1.3262791 1.3270842 1.3270842 1.3311848 1.3340986
-:EIG00596: 1.3361851 1.3361851 1.3473283 1.3481766 1.3481960
-
-:EIG00601: 1.3481960 1.3488661 1.3488661 1.3495944 1.3495944
-:EIG00606: 1.3501303 1.3501303 1.3510784 1.3510784 1.3513201
-:EIG00611: 1.3584475 1.3584475 1.3586605 1.3607206 1.3622366
-:EIG00616: 1.3622366 1.3631845 1.3645462 1.3707374 1.3707374
-:EIG00621: 1.3710650 1.3719794 1.3719794 1.3730696 1.3730696
-:EIG00626: 1.3741386 1.3758621 1.3758621 1.3763508 1.3766225
-:EIG00631: 1.3783270 1.3783270 1.3792411 1.3818551 1.3819198
-:EIG00636: 1.3819198 1.3838694 1.3838694 1.3844631 1.3844631
-:EIG00641: 1.3847763 1.3847763 1.3847965 1.3849898 1.3902020
-:EIG00646: 1.3963658 1.3963658 1.3970186 1.4167192 1.4171582
-
-:EIG00651: 1.4171582 1.4173803 1.4200933 1.4264657 1.4264657
-:EIG00656: 1.4274331 1.4274331 1.4320678 1.4320678 1.4326973
-:EIG00661: 1.4346005 1.4346005 1.4351269 1.4351269 1.4357097
-:EIG00666: 1.4369470 1.4373570 1.4421938 1.4445050 1.4445050
-:EIG00671: 1.4471122 1.4509904 1.4509904 1.4516717 1.4516717
-:EIG00676: 1.4530411 1.4530411 1.4532439 1.4618447 1.4618447
-:EIG00681: 1.4628642 1.4651019 1.4696157 1.4696157 1.4718019
-:EIG00686: 1.4735033 1.4735033 1.4738456 1.4738456 1.4740811
-:EIG00691: 1.4754368 1.4799877 1.4799877 1.4806444 1.4902085
-:EIG00696: 1.4905749 1.4905749 1.4926495 1.4926495 1.4963216
-
-:EIG00701: 1.4963216 1.4964134 1.4982716 1.5021656 1.5021656
-:EIG00706: 1.5040373 1.5040373 1.5046897 1.5048577 1.5055983
-:EIG00711: 1.5055983 1.5066031 1.5066031 1.5067620 1.5070821
-:EIG00716: 1.5070821 1.5072703 1.5244501 1.5244501 1.5257598
-:EIG00721: 1.5261390 1.5261390 1.5265547 1.5277362 1.5277362
-:EIG00726: 1.5297222 1.5415846 1.5415846 1.5425753 1.5471278
-:EIG00731: 1.5551011 1.5551193 1.5551193 1.5566722 1.5566722
-:EIG00736: 1.5575379 1.5592165 1.5692823 1.5692823 1.5725363
-:EIG00741: 1.5725363 1.5748595 1.5748595 1.5761887 1.5769767
-:EIG00746: 1.5769767 1.5771642 1.5775578 1.5775578 1.5775821
-
-:EIG00751: 1.5819094 1.5826112 1.5845667 1.5845667 1.5846588
-:EIG00756: 1.5861283 1.5861283 1.5886170 1.5964020 1.6006213
-:EIG00761: 1.6006213 1.6038612 1.6038612 1.6040310 1.6051786
-:EIG00766: 1.6052122 1.6052122 1.6066357 1.6091321 1.6091321
-:EIG00771: 1.6098433 1.6098433 1.6106322 1.6166364 1.6182410
-:EIG00776: 1.6182410 1.6292722 1.6348805 1.6348805 1.6392119
-:EIG00781: 1.6392119 1.6398546 1.6402491 1.6421314 1.6421314
-:EIG00786: 1.6482706 1.6482706 1.6482826 1.6491078 1.6504922
-:EIG00791: 1.6504922 1.6511530 1.6515763 1.6515763 1.6528121
-:EIG00796: 1.6532622 1.6532622 1.6538367 1.6538367 1.6547832
-
-:EIG00801: 1.6591028 1.6600250 1.6600250 1.6613530 1.6613530
-:EIG00806: 1.6622585 1.6625762 1.6625762 1.6630216 1.6639591
-:EIG00811: 1.6639591 1.6647008 1.6647008 1.6647497 1.6679477
-:EIG00816: 1.6718826 1.6767573 1.6767573 1.6791053 1.6923949
-:EIG00821: 1.6961637 1.6976736 1.6976736 1.6976928 1.6976928
-:EIG00826: 1.6991609 1.6991609 1.7017555 1.7017555 1.7032834
-:EIG00831: 1.7045140 1.7240462 1.7254231 1.7254231 1.7258854
-:EIG00836: 1.7258854 1.7296801 1.7385412 1.7553612 1.7554976
-:EIG00841: 1.7554976 1.7562018 1.7562018 1.7579328 1.7579328
-:EIG00846: 1.7581326 1.7596215 1.7596215 1.7604727 1.7604727
-
-:EIG00851: 1.7608517 1.7635734 1.7685901 1.7685901 1.7706519
-:EIG00856: 1.7716051 1.7716051 1.7744066 1.7760691 1.7760691
-:EIG00861: 1.7808146 1.7863333 1.7867774 1.7869698 1.7869698
-:EIG00866: 1.7869856 1.7869856 1.7880510 1.7887939 1.7887939
-:EIG00871: 1.7887992 1.7889723 1.7889723 1.7904206 1.7904206
-:EIG00876: 1.7942290 1.7942290 1.7952712 1.7952712 1.7967289
-:EIG00881: 1.7972709 1.8010521 1.8016136 1.8016136 1.8074689
-:EIG00886: 1.8119173 1.8288022 1.8289410 1.8289410 1.8296034
-:EIG00891: 1.8296034 1.8332173 1.8372264 1.8372264 1.8378312
-:EIG00896: 1.8392624 1.8392624 1.8448290 1.8448290 1.8454975
-
-:EIG00901: 1.8490812 1.8527276 1.8527276 1.8584744 1.8623219
-:EIG00906: 1.8623219 1.8683339 1.8683339 1.8710088 1.8715248
-:EIG00911: 1.8716738 1.8716738 1.8727433 1.8727433 1.8814804
-:EIG00916: 1.8866782 1.8866782 1.8893991 1.8895370 1.8895370
-:EIG00921: 1.8932908 1.8959721 1.8959721 1.9015720 1.9015720
-:EIG00926: 1.9030257 1.9034092 1.9034092 1.9037794 1.9040479
-:EIG00931: 1.9040479 1.9058105 1.9066378 1.9102192 1.9108625
-:EIG00936: 1.9108625 1.9215767 1.9215767 1.9241605 1.9249980
-:EIG00941: 1.9251185 1.9251185 1.9256311 1.9256311 1.9280581
-:EIG00946: 1.9280581 1.9286101 1.9312636 1.9395496 1.9395496
-
-:EIG00951: 1.9396173 1.9409438 1.9409438 1.9445268 1.9445268
-:EIG00956: 1.9459422 1.9471838 1.9471838 1.9473563 1.9488911
-:EIG00961: 1.9527065 1.9527065 1.9534002 1.9534544 1.9534544
-:EIG00966: 1.9560144 1.9560885 1.9560885 1.9572921 1.9577003
-:EIG00971: 1.9577188 1.9577188 1.9603486 1.9624154 1.9634875
-:EIG00976: 1.9634875 1.9653186 1.9657807 1.9657807 1.9677109
-:EIG00981: 1.9680432 1.9680432 1.9696812 1.9699887 1.9699887
-:EIG00986: 1.9706227 1.9713373 1.9713373 1.9742579 1.9742579
-:EIG00991: 1.9744520 1.9744520 1.9763510 1.9764870 1.9764870
-:EIG00996: 1.9809055 1.9817606 1.9888259 1.9888259 1.9920655
-
-:EIG01001: 1.9962000 1.9962000 1.9979225 1.9979225 2.0090209
-:EIG01006: 2.0090209 2.0090973 2.0094411 2.0180822 2.0215162
-:EIG01011: 2.0216693 2.0216693 2.0222905 2.0232155 2.0232155
-:EIG01016: 2.0234429 2.0247341 2.0247341 2.0263776 2.0263776
-:EIG01021: 2.0349379 2.0451364 2.0451364 2.0465223 2.0475913
-:EIG01026: 2.0476456 2.0476456 2.0481142 2.0486426 2.0486996
-:EIG01031: 2.0486996 2.0507494 2.0507494 2.0513801 2.0530017
-:EIG01036: 2.0530017 2.0545704 2.0545704 2.0585976 2.0585976
-:EIG01041: 2.0588022 2.0612002 2.0613863 2.0613863 2.0623244
-:EIG01046: 2.0623244 2.0645378 2.0648303 2.0649062 2.0649062
-
-:EIG01051: 2.0714200 2.0723969 2.0723969 2.0737188 2.0741636
-:EIG01056: 2.0741636 2.0919219 2.0934848 2.0934848 2.0969061
-:EIG01061: 2.0995776 2.0995776 2.1067214 2.1085592 2.1085592
-:EIG01066: 2.1093168 2.1102199 2.1102199 2.1103191 2.1111638
-:EIG01071: 2.1117064 2.1117064 2.1158165 2.1158165 2.1164930
-:EIG01076: 2.1171205 2.1171205 2.1174385 2.1174385 2.1180509
-:EIG01081: 2.1211782 2.1218416 2.1218416 2.1230305 2.1230305
-:EIG01086: 2.1230785 2.1275742 2.1400355 2.1400355 2.1503613
-:EIG01091: 2.1503613 2.1509382 2.1517672 2.1517672 2.1535461
-:EIG01096: 2.1535575 2.1539103 2.1567123 2.1567123 2.1590457
-
-:EIG01101: 2.1590457 2.1596901 2.1620197 2.1620197 2.1627464
-:EIG01106: 2.1627464 2.1629309 2.1631893 2.1631893 2.1633300
-:EIG01111: 2.1636594 2.1649993 2.1649993 2.1654140 2.1654140
-:EIG01116: 2.1697024 2.1701176 2.1703526 2.1703526 2.1704953
-:EIG01121: 2.1721876 2.1721876 2.1757725 2.1763170 2.1763170
-:EIG01126: 2.1820902 2.1838270 2.1838270 2.1844237 2.1854065
-:EIG01131: 2.1858799 2.1863551 2.1863551 2.1863820 2.1863820
-:EIG01136: 2.1871843 2.1871843 2.1876235 2.1876235 2.1904902
-:EIG01141: 2.1910151 2.1928742 2.1928742 2.1980312 2.2000080
-:EIG01146: 2.2004409 2.2004409 2.2018838 2.2018838 2.2023961
-
-:EIG01151: 2.2067429 2.2079080 2.2079080 2.2084433 2.2087086
-:EIG01156: 2.2087086 2.2088754 2.2088754 2.2099095 2.2099095
-:EIG01161: 2.2100620 2.2111973 2.2116273 2.2116273 2.2120935
-:EIG01166: 2.2126405 2.2136996 2.2136996 2.2151302 2.2163842
-:EIG01171: 2.2167603 2.2167603 2.2181855 2.2181855 2.2199771
-:EIG01176: 2.2203386 2.2203386 2.2207598 2.2207598 2.2211136
-:EIG01181: 2.2215623 2.2215623 2.2223121 2.2223121 2.2232185
-:EIG01186: 2.2246911 2.2252848 2.2252848 2.2287185 2.2305428
-:EIG01191: 2.2430155 2.2432376 2.2432376 2.2432688 2.2432688
-:EIG01196: 2.2446653 2.2447176 2.2447176 2.2486288 2.2486288
-
-:EIG01201: 2.2490949 2.2529005 2.2529005 2.2541099 2.2557555
-:EIG01206: 2.2557555 2.2565814 2.2576913 2.2602666 2.2602666
-:EIG01211: 2.2717121 2.2717121 2.2720314 2.2740183 2.2740183
-:EIG01216: 2.2745649 2.2926947 2.3050641 2.3050641 2.3062754
-:EIG01221: 2.3104147 2.3104147 2.3369291 2.3409816 2.3409816
-:EIG01226: 2.3436293 2.3436293 2.3442640 2.3464447 2.3483602
-:EIG01231: 2.3489031 2.3489031 2.3504359 2.3510168 2.3510168
-:EIG01236: 2.3548724 2.3561918 2.3561918 2.3568150 2.3568150
-:EIG01241: 2.3607305 2.3788377 2.3788377 2.3790657 2.3810223
-:EIG01246: 2.3810223 2.3864759 2.3947094 2.3947094 2.3949126
-
-:EIG01251: 2.3956449 2.3956449 2.3970636 2.3970636 2.3971800
-:EIG01256: 2.3984500 2.3985826 2.3992981 2.3992981 2.3995463
-:EIG01261: 2.3996315 2.3996315 2.4020941 2.4020941 2.4045782
-:EIG01266: 2.4045782 2.4097038 2.4097038 2.4098866 2.4127225
-:EIG01271: 2.4128425 2.4128425 2.4133247 2.4135406 2.4135406
-:EIG01276: 2.4143372 2.4159163 2.4161014 2.4161014 2.4175453
-:EIG01281: 2.4179062 2.4179062 2.4186273 2.4186273 2.4197847
-:EIG01286: 2.4197847 2.4203720 2.4207404 2.4207404 2.4213756
-:EIG01291: 2.4213756 2.4232469 2.4244414 2.4276384 2.4276384
-:EIG01296: 2.4311512 2.4360367 2.4398132 2.4404056 2.4404056
-
-:EIG01301: 2.4405598 2.4422841 2.4422841 2.4424847 2.4424847
-:EIG01306: 2.4429820 2.4429820 2.4445301 2.4510238 2.4510238
-:EIG01311: 2.4519336 2.4519758 2.4519758 2.4542462 2.4556221
-:EIG01316: 2.4556221 2.4606492 2.4620338 2.4620338 2.4621201
-:EIG01321: 2.4671821 2.4679378 2.4679378 2.4689856 2.4689856
-:EIG01326: 2.4697375 2.4713396 2.4713396 2.4727487 2.4729932
-:EIG01331: 2.4729932 2.4752885 2.4752885 2.4781094 2.4804688
-:EIG01336: 2.4830323 2.4830323 2.4839416 2.4889545 2.4906494
-:EIG01341: 2.4906494 2.4911936 2.4911936 2.4971469
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454883 -0.398936 2.00000000
-:BAN00090: 90 -0.437544 -0.396879 2.00000000
-:BAN00091: 91 -0.433532 -0.390943 2.00000000
-:BAN00092: 92 -0.395733 -0.369695 2.00000000
-:BAN00093: 93 -0.383137 -0.307563 2.00000000
-:BAN00094: 94 -0.382627 -0.307563 2.00000000
-:BAN00095: 95 -0.375949 -0.307255 2.00000000
-:BAN00096: 96 -0.340185 -0.299901 2.00000000
-:BAN00097: 97 -0.305811 -0.268445 2.00000000
-:BAN00098: 98 -0.221746 -0.204704 1.89902684
-:BAN00099: 99 -0.205218 -0.193456 0.10097316
-:BAN00100: 100 -0.197633 -0.193456 0.00000000
-:BAN00101: 101 -0.156404 -0.100083 0.00000000
-:BAN00102: 102 -0.099434 -0.071644 0.00000000
-:BAN00103: 103 -0.098569 -0.058620 0.00000000
-:BAN00104: 104 -0.090783 -0.043040 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2051743441
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.828068
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1462 0.0208 0.0030 0.3750 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1747 1.1462 -0.6431 0.0208 -0.8144 0.0030 -0.8276
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45313 -5.10218 4.64906 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970089
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7361 0.0303 -0.7446 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53578 -0.50769 -2.55076 4.08655 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970594
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7287 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48422 -0.12201 -2.64796 4.13219 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981031
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21176 -0.19194 -2.30298 4.51473 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980942
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7222 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46480 -2.13428 -2.33051 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992235
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83878 -1.52006 -2.31872 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987352
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61779 -2.31742 -2.30035 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982032
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72898 -2.29388 -2.43511 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.982990
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49730 -2.31459 -2.18271 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983664
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2706 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62955 -2.30995 -2.31960 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982647
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2631 1.3009 -0.7154 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71177 -2.32204 -2.38968 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984870
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7524 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21612 -0.05211 -2.23991 4.45604 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986210
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3513 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2591 1.3071 -0.7061 0.0307 -0.7478 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.245240 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000001
-
-:SUM : SUM OF EIGENVALUES = -172.879360192
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.228447287 0.000000000 0.000000000 163.228447287
-
-:1S 001: 1S -19.801594038 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.300905907 2.299421687 21.176431530 0.000000000
-
-:1S 002: 1S -19.739712558 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.545395757 -35.299393194 -4.174685580 0.000000000
-
-:1S 003: 1S -19.734654208 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.712109165 -0.948316674 13.679277512 0.000000000
-
-:1S 004: 1S -19.721527248 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.173606612 0.000000000 0.000000000 -5.173606612
-
-:1S 005: 1S -19.719898772 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.614629477 0.000000000 0.000000000 -13.614629477
-
-:1S 006: 1S -19.705247122 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.349537270 0.000000000 0.000000000 1.349537270
-
-:1S 007: 1S -19.720623069 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.267843602 0.000000000 0.000000000 6.267843602
-
-:1S 008: 1S -19.714703860 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.576144350 0.000000000 0.000000000 -6.576144350
-
-:1S 009: 1S -19.718036556 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.345878242 0.000000000 0.000000000 -0.345878242
-
-:1S 010: 1S -19.718074360 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.495821362 0.000000000 0.000000000 -4.495821362
-
-:1S 011: 1S -19.711701610 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.287398081 -3.260938711 -4.162073665 0.000000000
-
-:1S 012: 1S -19.710548486 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700812442 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778223 0.000000 122.811131 127.589355
-:RTO002: 2 4.611232 0.000000 122.765173 127.376404
-:RTO003: 3 4.610177 0.000000 122.763669 127.373846
-:RTO004: 4 4.607483 0.000000 122.759026 127.366509
-:RTO005: 5 4.605627 0.000000 122.758767 127.364395
-:RTO006: 6 4.606432 0.000000 122.752313 127.358745
-:RTO007: 7 4.610191 0.000000 122.755710 127.365902
-:RTO008: 8 4.610604 0.000000 122.758552 127.369156
-:RTO009: 9 4.604252 0.000000 122.757766 127.362018
-:RTO010: 10 4.607977 0.000000 122.757635 127.365612
-:RTO011: 11 4.610059 0.000000 122.758143 127.368202
-:RTO012: 12 4.601857 0.000000 122.756889 127.358746
-:RTO013: 13 4.590452 0.000000 122.756797 127.347249
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4144945
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8278269
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698435
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703479
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807853
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9806957
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9919891
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871057
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817854
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827456
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834166
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824021
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846245
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859625
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4335703
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216610
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692961
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704515
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808123
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813174
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928181
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872403
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819396
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834462
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835693
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825732
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853949
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9870054
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0074288
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006487
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001737
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000419
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007471
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009929
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001580
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001783
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008380
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001788
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001999
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0009202
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0012458
-
-:DIS : CHARGE DISTANCE ( 0.0074288 for atom 1 spin 1) 0.0009004
-:BIG check (qbig,qrms,qtot) 0.248D-02 0.136D-02 0.900D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 18 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70131 DISTAN 1.118E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.818E-02 %
- Step History
- 1 2.0000E-01 7.5844E-01 2.5770E-01 1.0000E+00
- 2 2.0000E-01 1.7809E+00 2.0308E-01 1.0000E+00
- 3 1.6309E-01 4.8987E-01 6.9481E-02 1.0000E+00
- 4 1.7867E-01 1.7887E+00 6.6898E-02 1.0000E+00
- 5 1.3853E-01 5.7192E-01 5.7277E-02 1.0000E+00
- 6 1.4661E-01 9.0357E-01 3.6116E-02 1.0000E+00
- 7 1.5807E-01 1.1124E+00 3.3059E-02 1.0000E+00
- 8 1.5548E-01 1.1124E+00 1.6271E-02 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 10
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.089582E+00 0.000000E+00 5.027120E-01 5.709488E+00 7.165271E+00 0.000000E+00
- 2 6.534941E-01 0.000000E+00 8.758738E-01 1.630475E+00 2.864993E+00 0.000000E+00
- 3 1.745871E-01 0.000000E+00 5.392973E-02 3.555647E-01 5.204075E-01 0.000000E+00
- 4 6.290465E-02 0.000000E+00 7.947339E-01 2.316844E-01 3.511347E-01 0.000000E+00
- 5 3.072006E-03 0.000000E+00 3.158687E-02 7.088014E-02 8.001897E-02 0.000000E+00
- 6 5.983338E-05 4.749499E-05 2.638993E-02 1.650835E-03 1.598052E-03 0.000000E+00
- 7 5.983338E-05 -4.749499E-05 5.381888E-03 2.308733E-04 3.065182E-04 0.000000E+00
- 8 1.448582E-05 0.000000E+00 6.931660E-01 2.567982E-05 4.431258E-05 0.000000E+00
-
-:INFO : <Y>/<S> 0.175D+01 0.273D+01
-:INFO : Ratio Explained 7.993E-06
-Expected diagonalization 3.3075E+00 2.5000E-04
-:INFO : Singular value 7.284E+00 Weight 1.000E+00 Projections 9.689E-05 2.719E-02
-:INFO : Singular value 2.878E+00 Weight 1.000E+00 Projections 7.530E-04 -1.644E-02
-:INFO : Singular value 5.282E-01 Weight 1.000E+00 Projections -3.852E-03 -7.049E-03
-:INFO : Singular value 3.591E-01 Weight 1.000E+00 Projections -1.595E-03 4.389E-03
-:INFO : Singular value 7.555E-02 Weight 1.000E+00 Projections 5.078E-03 -1.403E-02
-:INFO : Singular value 1.609E-03 Weight 9.764E-01 Projections 3.390E-02 -1.887E-02
-:INFO : Singular value 3.042E-04 Weight 5.969E-01 Projections 3.667E-02 -3.003E-02
-:INFO : Singular value 4.431E-05 Weight 3.046E-02 Projections -9.151E-04 2.236E-03
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 3.59 7.881E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 2.58 1.450E+01
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.157D+00 0.200D+00 0.109D+02 0.157D+00
-:DIRM : MEMORY 8/8 RESCALE 9.69 RED 0.964 PRED 0.016 NEXT 0.014 COND 8.97E-01
-:INFOA : Angle MSEC to MSR1 Full 4.43
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.107E-03 |PRATT|= 5.095E-02 ANGLE= 36.4 DEGREES
-:DIRQ : |MSR1|= 1.132E-03 |PRATT|= 5.132E-02 ANGLE= 33.8 DEGREES
-:DIR : |MSR1|= 1.583E-03 |PRATT|= 7.232E-02 ANGLE= 35.1 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.157 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4333750
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216962
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693123
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704485
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808204
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813123
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928059
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872481
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819470
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834388
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835766
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825779
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853886
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869980
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22708147
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.489 0.000 0.000 -25.489 partial forces
-:FOR002: 2.ATOM 50.804 -50.619 4.329 0.000 partial forces
-:FOR003: 3.ATOM 10.749 0.034 10.749 0.000 partial forces
-:FOR004: 4.ATOM 6.510 -5.391 -3.649 0.000 partial forces
-:FOR005: 5.ATOM 4.028 0.000 0.000 4.028 partial forces
-:FOR006: 6.ATOM 34.416 0.000 0.000 34.416 partial forces
-:FOR007: 7.ATOM 2.695 0.000 0.000 -2.695 partial forces
-:FOR008: 8.ATOM 8.992 0.000 0.000 -8.992 partial forces
-:FOR009: 9.ATOM 4.829 0.000 0.000 4.829 partial forces
-:FOR010: 10.ATOM 0.700 0.000 0.000 0.700 partial forces
-:FOR011: 11.ATOM 1.853 0.000 0.000 1.853 partial forces
-:FOR012: 12.ATOM 3.342 1.869 2.770 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.744 22.074 0.000 partial forces
-:FCA002: 2.ATOM -50.619 4.329 0.000 partial forces
-:FCA003: 3.ATOM 0.034 10.749 0.000 partial forces
-:FCA004: 4.ATOM -5.391 -3.649 0.000 partial forces
-:FCA005: 5.ATOM 2.014 3.489 0.000 partial forces
-:FCA006: 6.ATOM 17.208 29.805 0.000 partial forces
-:FCA007: 7.ATOM -2.695 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.496 -7.787 0.000 partial forces
-:FCA009: 9.ATOM 4.829 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.350 0.606 0.000 partial forces
-:FCA011: 11.ATOM 1.853 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.869 2.770 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.715888704 14.715888704 0.000000000 partial forces
-:FGL002: 2.ATOM -58.450185009 -24.896094128 0.000000000 partial forces
-:FGL003: 3.ATOM 0.039601278 10.768927342 0.000000000 partial forces
-:FGL004: 4.ATOM -6.225211165 -6.761530672 0.000000000 partial forces
-:FGL005: 5.ATOM 2.325720604 4.651441208 0.000000000 partial forces
-:FGL006: 6.ATOM 19.869834359 39.739668717 0.000000000 partial forces
-:FGL007: 7.ATOM -3.111530711 -1.555765355 0.000000000 partial forces
-:FGL008: 8.ATOM -5.191410133 -10.382820266 0.000000000 partial forces
-:FGL009: 9.ATOM 5.576572836 2.788286418 0.000000000 partial forces
-:FGL010: 10.ATOM 0.404159874 0.808319748 0.000000000 partial forces
-:FGL011: 11.ATOM 2.139525523 1.069762762 0.000000000 partial forces
-:FGL012: 12.ATOM 2.158536065 3.849400634 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE020: 20. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11496E+01
-:EFG001: EFG = 4.75687 *10**21 V / m**2
- V20 TOT/SRF= 4.11957 0.19356
- V22 TOT/SRF= 1.25758 -1.00278
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12086 0.00000 0.00000 -1.12086 0.00000 0.00000
- 0.00000 -3.63602 0.00000 0.00000 -3.63602 0.00000
- 0.00000 0.00000 4.75687 0.00000 0.00000 4.75687
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52874
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22288 *10**21 V / m**2
- V20 TOT/SRF= 1.92507 -1.05264
- V22 TOT/SRF= 0.36892 -0.09779
- V22M TOT/SRF= -0.54403 -0.04464
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74252 -0.54403 0.00000 -0.45412 0.00000 0.00000
- -0.54403 -1.48036 0.00000 0.00000 -1.76876 0.00000
- 0.00000 0.00000 2.22288 0.00000 0.00000 2.22288
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5301 0.0000
- -0.5301 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59141
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31134 *10**21 V / m**2
- V20 TOT/SRF= 2.00168 -1.00566
- V22 TOT/SRF= 0.54328 -0.00448
- V22M TOT/SRF= -0.09185 0.02148
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61239 -0.09185 0.00000 -0.60468 0.00000 0.00000
- -0.09185 -1.69895 0.00000 0.00000 -1.70666 0.00000
- 0.00000 0.00000 2.31134 0.00000 0.00000 2.31134
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47677
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70009 *10**21 V / m**2
- V20 TOT/SRF= 2.33835 -0.99696
- V22 TOT/SRF= 0.03093 -0.01046
- V22M TOT/SRF= -0.18109 -0.00027
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31911 -0.18109 0.00000 -1.16633 0.00000 0.00000
- -0.18109 -1.38098 0.00000 0.00000 -1.53376 0.00000
- 0.00000 0.00000 2.70009 0.00000 0.00000 2.70009
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8437 0.0000
- -0.8437 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13608
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11641E+01
-:EFG005: EFG = 2.63522 *10**21 V / m**2
- V20 TOT/SRF= -1.21725 0.50196
- V22 TOT/SRF= 1.93244 -0.86200
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63522 0.00000 0.00000 2.63522 0.00000 0.00000
- 0.00000 -1.22966 0.00000 0.00000 -1.22966 0.00000
- 0.00000 0.00000 -1.40556 0.00000 0.00000 -1.40556
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06675
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90608 *10**21 V / m**2
- V20 TOT/SRF= -1.16125 0.53925
- V22 TOT/SRF= 1.23563 -0.95272
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90608 0.00000 0.00000 1.90608 0.00000 0.00000
- 0.00000 -0.56518 0.00000 0.00000 -0.56518 0.00000
- 0.00000 0.00000 -1.34090 0.00000 0.00000 -1.34090
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40697
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77927 *10**21 V / m**2
- V20 TOT/SRF= -1.21826 0.48674
- V22 TOT/SRF= 2.07591 -0.88578
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77927 0.00000 0.00000 2.77927 0.00000 0.00000
- 0.00000 -1.37254 0.00000 0.00000 -1.37254 0.00000
- 0.00000 0.00000 -1.40673 0.00000 0.00000 -1.40673
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01230
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91605 *10**21 V / m**2
- V20 TOT/SRF= -1.30517 0.50417
- V22 TOT/SRF= 2.16251 -0.84687
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91605 0.00000 0.00000 2.91605 0.00000 0.00000
- 0.00000 -1.40897 0.00000 0.00000 -1.40897 0.00000
- 0.00000 0.00000 -1.50708 0.00000 0.00000 -1.50708
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03365
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66395 *10**21 V / m**2
- V20 TOT/SRF= -1.09797 0.50143
- V22 TOT/SRF= 2.03004 -0.86343
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66395 0.00000 0.00000 2.66395 0.00000 0.00000
- 0.00000 -1.39612 0.00000 0.00000 -1.39612 0.00000
- 0.00000 0.00000 -1.26783 0.00000 0.00000 -1.26783
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04816
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81672 *10**21 V / m**2
- V20 TOT/SRF= -1.22270 0.49597
- V22 TOT/SRF= 2.11080 -0.85692
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81672 0.00000 0.00000 2.81672 0.00000 0.00000
- 0.00000 -1.40487 0.00000 0.00000 -1.40487 0.00000
- 0.00000 0.00000 -1.41185 0.00000 0.00000 -1.41185
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90249 *10**21 V / m**2
- V20 TOT/SRF= -1.29105 0.48535
- V22 TOT/SRF= 2.15710 -0.85544
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90249 0.00000 0.00000 2.90249 0.00000 0.00000
- 0.00000 -1.41171 0.00000 0.00000 -1.41171 0.00000
- 0.00000 0.00000 -1.49078 0.00000 0.00000 -1.49078
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02724
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61309 *10**21 V / m**2
- V20 TOT/SRF= 2.26300 -1.00622
- V22 TOT/SRF= 0.02294 0.01016
- V22M TOT/SRF= -0.04272 0.00484
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28360 -0.04272 0.00000 -1.25805 0.00000 0.00000
- -0.04272 -1.32948 0.00000 0.00000 -1.35503 0.00000
- 0.00000 0.00000 2.61309 0.00000 0.00000 2.61309
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5981 0.0000
- -0.5981 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03711
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38557 *10**21 V / m**2
- V20 TOT/SRF= 2.06597 -1.02348
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19279 0.00000 0.00000 -1.19279 0.00000 0.00000
- 0.00000 -1.19279 0.00000 0.00000 -1.19279 0.00000
- 0.00000 0.00000 2.38557 0.00000 0.00000 2.38557
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.384334066 0.000000000 0.000000000 -188.384334066
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.433358412 -52.865124660 -16.677404461 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.267565133 35.237524213 14.923921352 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.869431406 -4.426760560 -17.312433963 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.170588329 0.000000000 0.000000000 9.170588329
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.024134376 0.000000000 0.000000000 48.024134376
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.062232464 0.000000000 0.000000000 -4.062232464
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.309185697 0.000000000 0.000000000 -15.309185697
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.395822655 0.000000000 0.000000000 11.395822655
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.052596917 0.000000000 0.000000000 1.052596917
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.321380561 0.000000000 0.000000000 6.321380561
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.615056693 5.105654384 6.939127836 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708436E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708436E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903938E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903938E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906970E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906970E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866825E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866825E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893998E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893998E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146288E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146288E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892869E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892869E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884149E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884149E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912209E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912209E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889787E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889787E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887205E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887205E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955108E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955108E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977285E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977285E-03
-:DEN : DENSITY INTEGRAL = -1608.21214502 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69367 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83346 -2.69367 -1.13979 v5,v5c,v5x -0.00878 0.12968 -0.13845
-:VZERY:v0,v0c,v0x -0.17554 0.00000 -0.17554 v5,v5c,v5x -0.17554 0.00000 -0.17554
-:VZERX:v0,v0c,v0x -0.27564 -0.08304 -0.19260 v5,v5c,v5x -0.12108 0.04148 -0.16256
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642586 -1.6011306 -1.6011306 -1.5964984 -1.5964984
-:EIG00006: -1.5954901 -1.5630291 -1.4624657 -1.4616400 -1.4616400
-:EIG00011: -1.4551404 -1.4551404 -1.4313624 -1.3947626 -1.3947626
-:EIG00016: -1.3932283 -1.3867971 -1.3867971 -1.3284018 -1.2343960
-:EIG00021: -1.2327711 -1.2327711 -1.2292150 -1.2292150 -1.1865914
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-:EIG01196: 2.2446764 2.2447378 2.2447378 2.2486922 2.2486922
-
-:EIG01201: 2.2491640 2.2528867 2.2528867 2.2541665 2.2557640
-:EIG01206: 2.2557640 2.2565916 2.2576958 2.2602740 2.2602740
-:EIG01211: 2.2717223 2.2717223 2.2720696 2.2740226 2.2740226
-:EIG01216: 2.2746186 2.2927461 2.3050525 2.3050525 2.3063262
-:EIG01221: 2.3104249 2.3104249 2.3369485 2.3409953 2.3409953
-:EIG01226: 2.3436321 2.3436321 2.3442817 2.3464717 2.3483988
-:EIG01231: 2.3489143 2.3489143 2.3504773 2.3510538 2.3510538
-:EIG01236: 2.3548370 2.3561615 2.3561615 2.3567663 2.3567663
-:EIG01241: 2.3607823 2.3788588 2.3788588 2.3790995 2.3810356
-:EIG01246: 2.3810356 2.3864927 2.3947457 2.3947457 2.3948536
-
-:EIG01251: 2.3956369 2.3956369 2.3970714 2.3970714 2.3972860
-:EIG01256: 2.3984627 2.3985756 2.3993007 2.3993007 2.3995753
-:EIG01261: 2.3996632 2.3996632 2.4021065 2.4021065 2.4045843
-:EIG01266: 2.4045843 2.4097372 2.4097372 2.4099333 2.4127444
-:EIG01271: 2.4128640 2.4128640 2.4133096 2.4135293 2.4135293
-:EIG01276: 2.4143328 2.4159527 2.4161128 2.4161128 2.4175935
-:EIG01281: 2.4179349 2.4179349 2.4186248 2.4186248 2.4198045
-:EIG01286: 2.4198045 2.4203817 2.4207581 2.4207581 2.4214231
-:EIG01291: 2.4214231 2.4232758 2.4244381 2.4276708 2.4276708
-:EIG01296: 2.4311992 2.4360375 2.4398363 2.4404013 2.4404013
-
-:EIG01301: 2.4406172 2.4422870 2.4422870 2.4424924 2.4424924
-:EIG01306: 2.4430205 2.4430205 2.4446066 2.4510291 2.4510291
-:EIG01311: 2.4519620 2.4520171 2.4520171 2.4542552 2.4556475
-:EIG01316: 2.4556475 2.4606640 2.4620388 2.4620388 2.4621117
-:EIG01321: 2.4672040 2.4679342 2.4679342 2.4689863 2.4689863
-:EIG01326: 2.4697258 2.4713381 2.4713381 2.4727335 2.4729877
-:EIG01331: 2.4729877 2.4752645 2.4752645 2.4781211 2.4804780
-:EIG01336: 2.4830262 2.4830262 2.4839347 2.4889585 2.4906453
-:EIG01341: 2.4906453 2.4912114 2.4912114 2.4971532
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454876 -0.398932 2.00000000
-:BAN00090: 90 -0.437539 -0.396873 2.00000000
-:BAN00091: 91 -0.433526 -0.390936 2.00000000
-:BAN00092: 92 -0.395717 -0.369691 2.00000000
-:BAN00093: 93 -0.383137 -0.307561 2.00000000
-:BAN00094: 94 -0.382619 -0.307561 2.00000000
-:BAN00095: 95 -0.375946 -0.307246 2.00000000
-:BAN00096: 96 -0.340180 -0.299893 2.00000000
-:BAN00097: 97 -0.305802 -0.268418 2.00000000
-:BAN00098: 98 -0.221725 -0.204582 1.89904687
-:BAN00099: 99 -0.205095 -0.193337 0.10095313
-:BAN00100: 100 -0.197512 -0.193337 0.00000000
-:BAN00101: 101 -0.156391 -0.100076 0.00000000
-:BAN00102: 102 -0.099429 -0.071639 0.00000000
-:BAN00103: 103 -0.098570 -0.058615 0.00000000
-:BAN00104: 104 -0.090770 -0.043043 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050515434
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.827917
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1460 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1746 1.1460 -0.6430 0.0208 -0.8144 0.0030 -0.8275
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45452 -5.10301 4.64851 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970070
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7360 0.0303 -0.7445 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53598 -0.50727 -2.55092 4.08689 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970607
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4827 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7286 0.0300 -0.7635 0.0041 -0.8566
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48465 -0.12202 -2.64767 4.13230 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981025
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21180 -0.19175 -2.30301 4.51478 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980961
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7222 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46461 -2.13428 -2.33035 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992274
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83871 -1.52032 -2.31838 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987351
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61767 -2.31744 -2.30022 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982034
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72890 -2.29373 -2.43516 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.983014
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49719 -2.31445 -2.18275 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983663
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62937 -2.30987 -2.31951 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982650
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71161 -2.32207 -2.38955 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984897
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7524 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21597 -0.05206 -2.23966 4.45565 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986245
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.244629 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.877495711
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.927394704 0.000000000 0.000000000 162.927394704
-
-:1S 001: 1S -19.801440672 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.216820180 2.310574812 21.090630682 0.000000000
-
-:1S 002: 1S -19.739652839 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.484081189 -35.237201098 -4.178477788 0.000000000
-
-:1S 003: 1S -19.734651231 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.696422336 -0.947967403 13.663577226 0.000000000
-
-:1S 004: 1S -19.721524344 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.159449182 0.000000000 0.000000000 -5.159449182
-
-:1S 005: 1S -19.719918381 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.598267007 0.000000000 0.000000000 -13.598267007
-
-:1S 006: 1S -19.705264779 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.362029494 0.000000000 0.000000000 1.362029494
-
-:1S 007: 1S -19.720612634 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.291351706 0.000000000 0.000000000 6.291351706
-
-:1S 008: 1S -19.714710875 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.567594365 0.000000000 0.000000000 -6.567594365
-
-:1S 009: 1S -19.718060993 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.347344432 0.000000000 0.000000000 -0.347344432
-
-:1S 010: 1S -19.718077584 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.482765426 0.000000000 0.000000000 -4.482765426
-
-:1S 011: 1S -19.711720960 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.280389791 -3.250995424 -4.160954830 0.000000000
-
-:1S 012: 1S -19.710578310 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700856679 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.777976 0.000000 122.811115 127.589091
-:RTO002: 2 4.611192 0.000000 122.765179 127.376371
-:RTO003: 3 4.610192 0.000000 122.763695 127.373887
-:RTO004: 4 4.607469 0.000000 122.759042 127.366511
-:RTO005: 5 4.605652 0.000000 122.758794 127.364445
-:RTO006: 6 4.606501 0.000000 122.752340 127.358841
-:RTO007: 7 4.610177 0.000000 122.755726 127.365904
-:RTO008: 8 4.610599 0.000000 122.758568 127.369167
-:RTO009: 9 4.604284 0.000000 122.757795 127.362079
-:RTO010: 10 4.607961 0.000000 122.757653 127.365614
-:RTO011: 11 4.610053 0.000000 122.758163 127.368216
-:RTO012: 12 4.601884 0.000000 122.756917 127.358801
-:RTO013: 13 4.590487 0.000000 122.756825 127.347312
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4145709
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8276764
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698240
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703616
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807802
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807164
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9920277
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871035
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817877
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827681
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834153
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824042
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846506
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859985
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4333750
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216962
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693123
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704485
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808204
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813123
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928059
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872481
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819470
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834388
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835766
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825779
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853886
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869980
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072076
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006096
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001715
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000639
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007163
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009331
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001689
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001839
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008014
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001875
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0002014
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008807
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011931
-
-:DIS : CHARGE DISTANCE ( 0.0072076 for atom 1 spin 1) 0.0008724
-:BIG check (qbig,qrms,qtot) 0.240D-02 0.132D-02 0.872D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 19 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70135 DISTAN 1.085E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.706E-02 %
- Step History
- 1 2.0000E-01 1.7809E+00 2.0308E-01 1.0000E+00
- 2 1.6309E-01 4.8987E-01 6.9481E-02 1.0000E+00
- 3 1.7867E-01 1.7887E+00 6.6898E-02 1.0000E+00
- 4 1.3853E-01 5.7192E-01 5.7277E-02 1.0000E+00
- 5 1.4661E-01 9.0357E-01 3.6116E-02 1.0000E+00
- 6 1.5807E-01 1.1124E+00 3.3059E-02 1.0000E+00
- 7 1.5548E-01 9.6394E-01 1.6271E-02 1.0000E+00
- 8 1.5691E-01 9.6394E-01 1.3758E-02 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 11
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.158496E+00 0.000000E+00 8.638659E-01 6.359159E+00 8.148903E+00 0.000000E+00
- 2 6.783439E-01 0.000000E+00 4.871095E-02 1.283217E+00 2.295063E+00 0.000000E+00
- 3 1.238869E-01 0.000000E+00 7.543354E-01 2.697081E-01 3.916885E-01 0.000000E+00
- 4 3.853426E-03 0.000000E+00 2.566764E-02 7.701152E-02 1.193850E-01 0.000000E+00
- 5 1.761768E-03 0.000000E+00 1.789030E-02 9.295381E-03 1.012038E-02 0.000000E+00
- 6 -1.555744E-05 3.900778E-05 -3.858586E-03 1.179666E-03 5.691952E-04 2.136329E-04
- 7 -1.555744E-05 -3.900778E-05 6.606801E-01 4.082386E-04 5.691952E-04 -2.136329E-04
- 8 1.606065E-05 0.000000E+00 5.990354E-01 2.142063E-05 2.821044E-05 0.000000E+00
-
-:INFO : <Y>/<S> 0.175D+01 0.295D+01
-:INFO : Ratio Explained 7.924E-06
-Expected diagonalization 9.4522E-05 2.5000E-04
-:INFO : Singular value 8.323E+00 Weight 1.000E+00 Projections 9.438E-04 2.607E-02
-:INFO : Singular value 2.301E+00 Weight 1.000E+00 Projections -9.669E-03 -1.391E-02
-:INFO : Singular value 3.962E-01 Weight 1.000E+00 Projections -1.646E-03 -9.065E-04
-:INFO : Singular value 1.169E-01 Weight 1.000E+00 Projections 7.425E-03 -1.470E-02
-:INFO : Singular value 1.003E-02 Weight 9.994E-01 Projections 3.425E-02 1.128E-03
-:INFO : Singular value 8.347E-04 Weight 9.177E-01 Projections 3.781E-02 -6.112E-03
-:INFO : Singular value 4.576E-04 Weight 7.702E-01 Projections -1.287E-03 -4.034E-02
-:INFO : Singular value 2.715E-05 Weight 1.166E-02 Projections 9.038E-04 -1.062E-03
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 134.45 2.403E+01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 1.10 3.760E+01
-:INFOA : Angle MSEC to MSR1 Cauchy -0.70
-:INFO : Bounds 0.159D+00 0.200D+00 0.107D+02 0.159D+00
-:DIRM : MEMORY 8/8 RESCALE 9.72 RED 0.970 PRED 0.014 NEXT 0.014 COND 1.03E+00
-:INFOA : Angle MSEC to MSR1 Full 13.95
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 3.297E-04 |PRATT|= 4.956E-02 ANGLE= 38.9 DEGREES
-:DIRQ : |MSR1|= 3.305E-04 |PRATT|= 4.981E-02 ANGLE= 33.9 DEGREES
-:DIR : |MSR1|= 4.668E-04 |PRATT|= 7.026E-02 ANGLE= 36.4 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.159 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4333351
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217066
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693158
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704479
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808214
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813106
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928056
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872492
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819483
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834371
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835770
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825782
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853870
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869948
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707605
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.457 0.000 0.000 -25.457 partial forces
-:FOR002: 2.ATOM 50.747 -50.555 4.413 0.000 partial forces
-:FOR003: 3.ATOM 10.745 0.000 10.745 0.000 partial forces
-:FOR004: 4.ATOM 6.496 -5.375 -3.649 0.000 partial forces
-:FOR005: 5.ATOM 4.011 0.000 0.000 4.011 partial forces
-:FOR006: 6.ATOM 34.426 0.000 0.000 34.426 partial forces
-:FOR007: 7.ATOM 2.700 0.000 0.000 -2.700 partial forces
-:FOR008: 8.ATOM 9.018 0.000 0.000 -9.018 partial forces
-:FOR009: 9.ATOM 4.828 0.000 0.000 4.828 partial forces
-:FOR010: 10.ATOM 0.705 0.000 0.000 0.705 partial forces
-:FOR011: 11.ATOM 1.839 0.000 0.000 1.839 partial forces
-:FOR012: 12.ATOM 3.340 1.855 2.778 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.728 22.046 0.000 partial forces
-:FCA002: 2.ATOM -50.555 4.413 0.000 partial forces
-:FCA003: 3.ATOM 0.000 10.745 0.000 partial forces
-:FCA004: 4.ATOM -5.375 -3.649 0.000 partial forces
-:FCA005: 5.ATOM 2.006 3.474 0.000 partial forces
-:FCA006: 6.ATOM 17.213 29.814 0.000 partial forces
-:FCA007: 7.ATOM -2.700 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.509 -7.810 0.000 partial forces
-:FCA009: 9.ATOM 4.828 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.353 0.611 0.000 partial forces
-:FCA011: 11.ATOM 1.839 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.855 2.778 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.697570793 14.697570793 0.000000000 partial forces
-:FGL002: 2.ATOM -58.375365927 -24.774456743 0.000000000 partial forces
-:FGL003: 3.ATOM 0.000373101 10.745630115 0.000000000 partial forces
-:FGL004: 4.ATOM -6.206201273 -6.751957373 0.000000000 partial forces
-:FGL005: 5.ATOM 2.315832266 4.631664533 0.000000000 partial forces
-:FGL006: 6.ATOM 19.875783793 39.751567585 0.000000000 partial forces
-:FGL007: 7.ATOM -3.117925823 -1.558962912 0.000000000 partial forces
-:FGL008: 8.ATOM -5.206448882 -10.412897764 0.000000000 partial forces
-:FGL009: 9.ATOM 5.575157806 2.787578903 0.000000000 partial forces
-:FGL010: 10.ATOM 0.407177712 0.814355424 0.000000000 partial forces
-:FGL011: 11.ATOM 2.123049886 1.061524943 0.000000000 partial forces
-:FGL012: 12.ATOM 2.141575700 3.848960856 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE021: 21. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11496E+01
-:EFG001: EFG = 4.75483 *10**21 V / m**2
- V20 TOT/SRF= 4.11780 0.19339
- V22 TOT/SRF= 1.25824 -1.00270
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11917 0.00000 0.00000 -1.11917 0.00000 0.00000
- 0.00000 -3.63566 0.00000 0.00000 -3.63566 0.00000
- 0.00000 0.00000 4.75483 0.00000 0.00000 4.75483
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52925
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22311 *10**21 V / m**2
- V20 TOT/SRF= 1.92527 -1.05260
- V22 TOT/SRF= 0.36894 -0.09778
- V22M TOT/SRF= -0.54383 -0.04462
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74262 -0.54383 0.00000 -0.45439 0.00000 0.00000
- -0.54383 -1.48049 0.00000 0.00000 -1.76872 0.00000
- 0.00000 0.00000 2.22311 0.00000 0.00000 2.22311
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5300 0.0000
- -0.5300 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59121
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31171 *10**21 V / m**2
- V20 TOT/SRF= 2.00200 -1.00562
- V22 TOT/SRF= 0.54310 -0.00450
- V22M TOT/SRF= -0.09185 0.02148
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61275 -0.09185 0.00000 -0.60504 0.00000 0.00000
- -0.09185 -1.69896 0.00000 0.00000 -1.70667 0.00000
- 0.00000 0.00000 2.31171 0.00000 0.00000 2.31171
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0840 0.0000
- -0.0840 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47654
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70016 *10**21 V / m**2
- V20 TOT/SRF= 2.33841 -0.99694
- V22 TOT/SRF= 0.03094 -0.01046
- V22M TOT/SRF= -0.18104 -0.00027
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31914 -0.18104 0.00000 -1.16642 0.00000 0.00000
- -0.18104 -1.38102 0.00000 0.00000 -1.53374 0.00000
- 0.00000 0.00000 2.70016 0.00000 0.00000 2.70016
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8436 0.0000
- -0.8436 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13604
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11641E+01
-:EFG005: EFG = 2.63547 *10**21 V / m**2
- V20 TOT/SRF= -1.21734 0.50195
- V22 TOT/SRF= 1.93264 -0.86197
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63547 0.00000 0.00000 2.63547 0.00000 0.00000
- 0.00000 -1.22980 0.00000 0.00000 -1.22980 0.00000
- 0.00000 0.00000 -1.40567 0.00000 0.00000 -1.40567
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06673
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90657 *10**21 V / m**2
- V20 TOT/SRF= -1.16135 0.53923
- V22 TOT/SRF= 1.23607 -0.95267
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90657 0.00000 0.00000 1.90657 0.00000 0.00000
- 0.00000 -0.56556 0.00000 0.00000 -0.56556 0.00000
- 0.00000 0.00000 -1.34102 0.00000 0.00000 -1.34102
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40673
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77930 *10**21 V / m**2
- V20 TOT/SRF= -1.21825 0.48674
- V22 TOT/SRF= 2.07594 -0.88577
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77930 0.00000 0.00000 2.77930 0.00000 0.00000
- 0.00000 -1.37258 0.00000 0.00000 -1.37258 0.00000
- 0.00000 0.00000 -1.40672 0.00000 0.00000 -1.40672
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01228
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91609 *10**21 V / m**2
- V20 TOT/SRF= -1.30521 0.50416
- V22 TOT/SRF= 2.16252 -0.84686
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91609 0.00000 0.00000 2.91609 0.00000 0.00000
- 0.00000 -1.40895 0.00000 0.00000 -1.40895 0.00000
- 0.00000 0.00000 -1.50713 0.00000 0.00000 -1.50713
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03367
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66422 *10**21 V / m**2
- V20 TOT/SRF= -1.09811 0.50141
- V22 TOT/SRF= 2.03022 -0.86341
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66422 0.00000 0.00000 2.66422 0.00000 0.00000
- 0.00000 -1.39623 0.00000 0.00000 -1.39623 0.00000
- 0.00000 0.00000 -1.26799 0.00000 0.00000 -1.26799
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04813
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81672 *10**21 V / m**2
- V20 TOT/SRF= -1.22269 0.49597
- V22 TOT/SRF= 2.11080 -0.85691
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81672 0.00000 0.00000 2.81672 0.00000 0.00000
- 0.00000 -1.40487 0.00000 0.00000 -1.40487 0.00000
- 0.00000 0.00000 -1.41185 0.00000 0.00000 -1.41185
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90252 *10**21 V / m**2
- V20 TOT/SRF= -1.29105 0.48535
- V22 TOT/SRF= 2.15713 -0.85543
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90252 0.00000 0.00000 2.90252 0.00000 0.00000
- 0.00000 -1.41174 0.00000 0.00000 -1.41174 0.00000
- 0.00000 0.00000 -1.49078 0.00000 0.00000 -1.49078
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02723
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61331 *10**21 V / m**2
- V20 TOT/SRF= 2.26319 -1.00619
- V22 TOT/SRF= 0.02293 0.01016
- V22M TOT/SRF= -0.04271 0.00485
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28373 -0.04271 0.00000 -1.25818 0.00000 0.00000
- -0.04271 -1.32958 0.00000 0.00000 -1.35513 0.00000
- 0.00000 0.00000 2.61331 0.00000 0.00000 2.61331
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5981 0.0000
- -0.5981 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03710
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38584 *10**21 V / m**2
- V20 TOT/SRF= 2.06620 -1.02345
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19292 0.00000 0.00000 -1.19292 0.00000 0.00000
- 0.00000 -1.19292 0.00000 0.00000 -1.19292 0.00000
- 0.00000 0.00000 2.38584 0.00000 0.00000 2.38584
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.303877941 0.000000000 0.000000000 -188.303877941
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.406287617 -52.850784837 -16.632836486 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.240649112 35.208336044 14.923817124 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.863165641 -4.424617063 -17.306514686 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.161443156 0.000000000 0.000000000 9.161443156
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.020014687 0.000000000 0.000000000 48.020014687
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.067431207 0.000000000 0.000000000 -4.067431207
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.328601738 0.000000000 0.000000000 -15.328601738
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.391214491 0.000000000 0.000000000 11.391214491
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.055540051 0.000000000 0.000000000 1.055540051
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.311417071 0.000000000 0.000000000 6.311417071
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.609814929 5.099259577 6.937324044 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708585E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708585E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904133E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904133E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907005E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907005E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866914E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866914E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894059E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894059E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146331E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146331E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892975E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892975E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884259E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884259E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912271E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912271E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889888E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889888E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887289E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887289E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955172E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955172E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977343E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977343E-03
-:DEN : DENSITY INTEGRAL = -1608.21368582 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69366 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83346 -2.69366 -1.13980 v5,v5c,v5x -0.00877 0.12968 -0.13845
-:VZERY:v0,v0c,v0x -0.17553 0.00000 -0.17553 v5,v5c,v5x -0.17553 0.00000 -0.17553
-:VZERX:v0,v0c,v0x -0.27562 -0.08304 -0.19258 v5,v5c,v5x -0.12105 0.04148 -0.16253
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642557 -1.6011250 -1.6011250 -1.5964948 -1.5964948
-:EIG00006: -1.5954917 -1.5630188 -1.4624611 -1.4616354 -1.4616354
-:EIG00011: -1.4551355 -1.4551355 -1.4313611 -1.3947568 -1.3947568
-:EIG00016: -1.3932253 -1.3867920 -1.3867920 -1.3283930 -1.2343889
-:EIG00021: -1.2327684 -1.2327684 -1.2292088 -1.2292088 -1.1865880
-:EIG00026: -1.1573096 -1.1570874 -1.1570874 -1.1370710 -1.1370710
-:EIG00031: -1.0990299 -1.0579965 -1.0569302 -1.0569302 -1.0364356
-:EIG00036: -1.0364356 -0.9591391 -0.8804696 -0.8804696 -0.8804017
-:EIG00041: -0.8739193 -0.8739193 -0.8673453 -0.8658148 -0.8631727
-:EIG00046: -0.8631727 -0.8282957 -0.8282957 -0.7741682 -0.7624514
-
-:EIG00051: -0.7586802 -0.7568338 -0.7568338 -0.7294076 -0.7294076
-:EIG00056: -0.7132073 -0.6843959 -0.6843959 -0.6806136 -0.6806136
-:EIG00061: -0.6803981 -0.6698187 -0.6688294 -0.6688294 -0.6653551
-:EIG00066: -0.6653551 -0.6652744 -0.6650102 -0.6625869 -0.6625869
-:EIG00071: -0.6467223 -0.5839935 -0.5839935 -0.5426825 -0.5360723
-:EIG00076: -0.5360723 -0.5323260 -0.5256581 -0.5244977 -0.5244977
-:EIG00081: -0.5217459 -0.5217459 -0.5117254 -0.4978927 -0.4566723
-:EIG00086: -0.4566723 -0.4563011 -0.4548725 -0.4548725 -0.4335230
-:EIG00091: -0.4335230 -0.3957115 -0.3075579 -0.3075579 -0.3072419
-:EIG00096: -0.3057976 -0.3057976 -0.2210385 -0.1933017 -0.1933017
-
-:EIG00101: -0.1000718 -0.0985692 -0.0985692 -0.0907648 -0.0907648
-:EIG00106: -0.0374180 0.0420767 0.0420767 0.0468546 0.0489713
-:EIG00111: 0.0525197 0.0525197 0.1019446 0.1090099 0.1092752
-:EIG00116: 0.1410769 0.1411321 0.1411321 0.1441453 0.1441453
-:EIG00121: 0.1535134 0.1722857 0.1793035 0.1793035 0.1855797
-:EIG00126: 0.1855797 0.1886082 0.1975165 0.1983981 0.1983981
-:EIG00131: 0.2002117 0.2002117 0.2011636 0.2036094 0.2064026
-:EIG00136: 0.2064026 0.2068918 0.2068918 0.2086736 0.2133192
-:EIG00141: 0.2816137 0.2824714 0.2845408 0.2845408 0.2852277
-:EIG00146: 0.2852277 0.3066784 0.3077495 0.3077495 0.3099729
-
-:EIG00151: 0.3099729 0.3129884 0.3251737 0.3308016 0.3313956
-:EIG00156: 0.3313956 0.3332528 0.3332528 0.3383209 0.3393474
-:EIG00161: 0.3393474 0.3401997 0.3431494 0.3466201 0.3466201
-:EIG00166: 0.3669786 0.3868985 0.3893495 0.3893495 0.3894647
-:EIG00171: 0.3897057 0.3897057 0.3926315 0.3995650 0.3995650
-:EIG00176: 0.4006878 0.4006878 0.4009148 0.4024969 0.4059562
-:EIG00181: 0.4059562 0.4065095 0.4100550 0.4100550 0.4247992
-:EIG00186: 0.4263410 0.4263410 0.4281502 0.4281502 0.4285567
-:EIG00191: 0.4338948 0.4338948 0.4344694 0.4344694 0.4347804
-:EIG00196: 0.4389718 0.4419559 0.4501510 0.4501510 0.4618851
-
-:EIG00201: 0.4618851 0.4654964 0.4654964 0.4656364 0.4730605
-:EIG00206: 0.4730605 0.4737541 0.4738754 0.4738754 0.4747394
-:EIG00211: 0.4807512 0.4824732 0.4824732 0.4851780 0.4851780
-:EIG00216: 0.4874822 0.4876177 0.4876177 0.4880476 0.4880476
-:EIG00221: 0.4882239 0.4884342 0.4957084 0.4973709 0.4973709
-:EIG00226: 0.4988477 0.4988477 0.4990283 0.5005263 0.5005263
-:EIG00231: 0.5018455 0.5022844 0.5022844 0.5060894 0.5571034
-:EIG00236: 0.5690128 0.5711664 0.5714398 0.5714398 0.5721130
-:EIG00241: 0.5721130 0.5939528 0.5968331 0.5972497 0.5972497
-:EIG00246: 0.5987081 0.5987081 0.5997030 0.6014327 0.6014327
-
-:EIG00251: 0.6052016 0.6052016 0.6056714 0.6067156 0.6070747
-:EIG00256: 0.6185564 0.6185564 0.6191656 0.6193689 0.6193716
-:EIG00261: 0.6193716 0.6241649 0.6265056 0.6265056 0.6307725
-:EIG00266: 0.6312194 0.6312194 0.6325448 0.6358381 0.6358381
-:EIG00271: 0.6460530 0.6473862 0.6473862 0.6507331 0.6507331
-:EIG00276: 0.6509562 0.6522936 0.6522936 0.6663410 0.6746270
-:EIG00281: 0.6746270 0.6750684 0.6750684 0.6753077 0.6760307
-:EIG00286: 0.6818941 0.6870671 0.6870671 0.6882159 0.6882159
-:EIG00291: 0.6890478 0.6895932 0.6895932 0.6921238 0.6935218
-:EIG00296: 0.6935218 0.6956826 0.7000905 0.7002255 0.7007834
-
-:EIG00301: 0.7012387 0.7012387 0.7022469 0.7022469 0.7060597
-:EIG00306: 0.7122774 0.7133196 0.7133196 0.7144458 0.7144458
-:EIG00311: 0.7144575 0.7173625 0.7173625 0.7176780 0.7181424
-:EIG00316: 0.7181424 0.7185966 0.7185966 0.7246584 0.7667900
-:EIG00321: 0.7677304 0.7677304 0.7684014 0.7690389 0.7690389
-:EIG00326: 0.7747983 0.7750273 0.7768633 0.7768633 0.7781112
-:EIG00331: 0.7781112 0.7784864 0.7842175 0.7869960 0.7876093
-:EIG00336: 0.7876093 0.7878485 0.7878485 0.7886038 0.7886038
-:EIG00341: 0.7888159 0.7893881 0.7894791 0.7894791 0.7995963
-:EIG00346: 0.8076464 0.8081883 0.8081883 0.8086409 0.8086409
-
-:EIG00351: 0.8091196 0.8096259 0.8096259 0.8103789 0.8114775
-:EIG00356: 0.8114775 0.8145230 0.8145230 0.8365236 0.8549974
-:EIG00361: 0.8588351 0.8588351 0.8625491 0.8625491 0.8631628
-:EIG00366: 0.8633345 0.8633345 0.8633800 0.8650498 0.8650498
-:EIG00371: 0.8691136 0.8691136 0.8694060 0.8719422 0.8757958
-:EIG00376: 0.8757958 0.8768845 0.8768845 0.8777009 0.8778758
-:EIG00381: 0.8781941 0.8800112 0.8805072 0.8805072 0.8820216
-:EIG00386: 0.8825286 0.8825286 0.9019875 0.9019875 0.9027888
-:EIG00391: 0.9027888 0.9029791 0.9029791 0.9033179 0.9038147
-:EIG00396: 0.9046806 0.9052366 0.9052366 0.9068441 0.9078741
-
-:EIG00401: 0.9088645 0.9088645 0.9109515 0.9109515 0.9114348
-:EIG00406: 0.9208978 0.9208978 0.9222719 0.9276406 0.9276406
-:EIG00411: 0.9282211 0.9292481 0.9292481 0.9510509 0.9574498
-:EIG00416: 0.9574498 0.9582630 0.9584552 0.9586922 0.9586922
-:EIG00421: 0.9603885 0.9603885 0.9630180 0.9698825 0.9698825
-:EIG00426: 0.9799771 0.9802833 0.9802833 0.9808644 0.9832336
-:EIG00431: 0.9832336 0.9936112 0.9953364 0.9963160 0.9963545
-:EIG00436: 0.9963545 0.9974966 0.9974966 0.9976831 0.9994023
-:EIG00441: 0.9994023 1.0017413 1.0017413 1.0039119 1.0114135
-:EIG00446: 1.0114135 1.0115406 1.0134183 1.0134183 1.0161671
-
-:EIG00451: 1.0220491 1.0220491 1.0239754 1.0265961 1.0325552
-:EIG00456: 1.0325552 1.0330703 1.0330703 1.0352912 1.0352912
-:EIG00461: 1.0353124 1.0362500 1.0373405 1.0412108 1.0412108
-:EIG00466: 1.0464931 1.0464931 1.0496711 1.0578598 1.0610186
-:EIG00471: 1.0611580 1.0611580 1.0623599 1.0623599 1.0642946
-:EIG00476: 1.0642946 1.0643107 1.0713230 1.0713230 1.0803285
-:EIG00481: 1.0975925 1.1298167 1.1298167 1.1298280 1.1339659
-:EIG00486: 1.1339659 1.1492710 1.1526510 1.1526510 1.1557829
-:EIG00491: 1.1563387 1.1563387 1.1574702 1.1585227 1.1585227
-:EIG00496: 1.1594387 1.1594387 1.1662587 1.1754744 1.1821559
-
-:EIG00501: 1.1839749 1.1839749 1.1846997 1.1848113 1.1848113
-:EIG00506: 1.1884767 1.1937373 1.1995742 1.1995742 1.2014516
-:EIG00511: 1.2040181 1.2040181 1.2081546 1.2081546 1.2093242
-:EIG00516: 1.2093242 1.2093332 1.2119465 1.2123207 1.2132860
-:EIG00521: 1.2132860 1.2146716 1.2147740 1.2147740 1.2151037
-:EIG00526: 1.2151037 1.2165356 1.2165356 1.2184247 1.2231752
-:EIG00531: 1.2231752 1.2236963 1.2239344 1.2272327 1.2273297
-:EIG00536: 1.2273297 1.2285291 1.2285291 1.2309916 1.2378774
-:EIG00541: 1.2378774 1.2391392 1.2402495 1.2404255 1.2404255
-:EIG00546: 1.2404982 1.2410299 1.2410299 1.2412098 1.2412098
-
-:EIG00551: 1.2415807 1.2432903 1.2435439 1.2435439 1.2509697
-:EIG00556: 1.2509697 1.2545245 1.2588103 1.2713549 1.2713549
-:EIG00561: 1.2729107 1.2739568 1.2739568 1.2773540 1.2779556
-:EIG00566: 1.2779556 1.2798166 1.2808183 1.2808183 1.2818533
-:EIG00571: 1.2949501 1.2950017 1.2977431 1.2977431 1.2998543
-:EIG00576: 1.2998543 1.3016244 1.3016244 1.3032854 1.3155286
-:EIG00581: 1.3159651 1.3159651 1.3170181 1.3197020 1.3197020
-:EIG00586: 1.3226087 1.3226087 1.3242567 1.3242567 1.3249047
-:EIG00591: 1.3262825 1.3270964 1.3270964 1.3311860 1.3340947
-:EIG00596: 1.3362003 1.3362003 1.3474614 1.3481798 1.3481967
-
-:EIG00601: 1.3481967 1.3488652 1.3488652 1.3496307 1.3496307
-:EIG00606: 1.3501509 1.3501509 1.3510654 1.3510654 1.3513460
-:EIG00611: 1.3584488 1.3584488 1.3587245 1.3607537 1.3622444
-:EIG00616: 1.3622444 1.3632049 1.3645361 1.3707556 1.3707556
-:EIG00621: 1.3710800 1.3719867 1.3719867 1.3731219 1.3731219
-:EIG00626: 1.3741693 1.3758935 1.3758935 1.3764165 1.3765646
-:EIG00631: 1.3783522 1.3783522 1.3792594 1.3818620 1.3819405
-:EIG00636: 1.3819405 1.3838982 1.3838982 1.3845322 1.3845322
-:EIG00641: 1.3847907 1.3847935 1.3847935 1.3850108 1.3902787
-:EIG00646: 1.3963714 1.3963714 1.3970260 1.4167163 1.4171528
-
-:EIG00651: 1.4171528 1.4174008 1.4201091 1.4264703 1.4264703
-:EIG00656: 1.4274290 1.4274290 1.4320737 1.4320737 1.4327073
-:EIG00661: 1.4346080 1.4346080 1.4351516 1.4351516 1.4357081
-:EIG00666: 1.4369601 1.4373935 1.4422208 1.4445170 1.4445170
-:EIG00671: 1.4471830 1.4510033 1.4510033 1.4516838 1.4516838
-:EIG00676: 1.4530504 1.4530504 1.4531305 1.4618477 1.4618477
-:EIG00681: 1.4628958 1.4651281 1.4696350 1.4696350 1.4718260
-:EIG00686: 1.4735387 1.4735387 1.4738738 1.4738738 1.4741207
-:EIG00691: 1.4754495 1.4800200 1.4800200 1.4806729 1.4902078
-:EIG00696: 1.4905667 1.4905667 1.4926381 1.4926381 1.4963283
-
-:EIG00701: 1.4963283 1.4964308 1.4983510 1.5021812 1.5021812
-:EIG00706: 1.5040544 1.5040544 1.5046693 1.5048943 1.5056227
-:EIG00711: 1.5056227 1.5066340 1.5066340 1.5067798 1.5071145
-:EIG00716: 1.5071145 1.5072904 1.5244829 1.5244829 1.5257589
-:EIG00721: 1.5262007 1.5262007 1.5265444 1.5277396 1.5277396
-:EIG00726: 1.5298300 1.5415973 1.5415973 1.5426072 1.5471873
-:EIG00731: 1.5551303 1.5551303 1.5551740 1.5567307 1.5567307
-:EIG00736: 1.5576321 1.5592387 1.5692843 1.5692843 1.5725485
-:EIG00741: 1.5725485 1.5748544 1.5748544 1.5761984 1.5769665
-:EIG00746: 1.5769665 1.5771697 1.5775702 1.5775702 1.5775910
-
-:EIG00751: 1.5819286 1.5826925 1.5845901 1.5845901 1.5846512
-:EIG00756: 1.5861272 1.5861272 1.5886463 1.5964730 1.6006431
-:EIG00761: 1.6006431 1.6038240 1.6038240 1.6040522 1.6051845
-:EIG00766: 1.6052027 1.6052027 1.6066380 1.6091550 1.6091550
-:EIG00771: 1.6098484 1.6098484 1.6106584 1.6166881 1.6182814
-:EIG00776: 1.6182814 1.6292598 1.6348871 1.6348871 1.6392846
-:EIG00781: 1.6392846 1.6399307 1.6402111 1.6421923 1.6421923
-:EIG00786: 1.6482527 1.6482527 1.6482914 1.6491037 1.6504981
-:EIG00791: 1.6504981 1.6511700 1.6515852 1.6515852 1.6528399
-:EIG00796: 1.6532933 1.6532933 1.6538477 1.6538477 1.6548618
-
-:EIG00801: 1.6591309 1.6600391 1.6600391 1.6613919 1.6613919
-:EIG00806: 1.6622957 1.6625941 1.6625941 1.6630249 1.6639786
-:EIG00811: 1.6639786 1.6647296 1.6647296 1.6647707 1.6679576
-:EIG00816: 1.6718894 1.6767615 1.6767615 1.6791043 1.6924136
-:EIG00821: 1.6962823 1.6977075 1.6977075 1.6977601 1.6977601
-:EIG00826: 1.6991902 1.6991902 1.7017536 1.7017536 1.7032936
-:EIG00831: 1.7045924 1.7240572 1.7254528 1.7254528 1.7259039
-:EIG00836: 1.7259039 1.7297245 1.7385918 1.7554112 1.7554995
-:EIG00841: 1.7554995 1.7562229 1.7562229 1.7578992 1.7578992
-:EIG00846: 1.7581450 1.7596399 1.7596399 1.7605099 1.7605099
-
-:EIG00851: 1.7608969 1.7636049 1.7686062 1.7686062 1.7706785
-:EIG00856: 1.7716157 1.7716157 1.7744242 1.7760778 1.7760778
-:EIG00861: 1.7808736 1.7863231 1.7867640 1.7869852 1.7869852
-:EIG00866: 1.7870081 1.7870081 1.7880565 1.7887994 1.7887994
-:EIG00871: 1.7888721 1.7889655 1.7889655 1.7904284 1.7904284
-:EIG00876: 1.7942506 1.7942506 1.7952699 1.7952699 1.7967363
-:EIG00881: 1.7972815 1.8009672 1.8016297 1.8016297 1.8074919
-:EIG00886: 1.8119925 1.8288042 1.8289518 1.8289518 1.8296131
-:EIG00891: 1.8296131 1.8332066 1.8372129 1.8372129 1.8378297
-:EIG00896: 1.8392625 1.8392625 1.8448236 1.8448236 1.8454919
-
-:EIG00901: 1.8490874 1.8527374 1.8527374 1.8584916 1.8623393
-:EIG00906: 1.8623393 1.8683070 1.8683070 1.8709993 1.8715424
-:EIG00911: 1.8716641 1.8716641 1.8727557 1.8727557 1.8814965
-:EIG00916: 1.8866699 1.8866699 1.8893995 1.8895293 1.8895293
-:EIG00921: 1.8933954 1.8960141 1.8960141 1.9015738 1.9015738
-:EIG00926: 1.9030085 1.9034893 1.9034893 1.9037954 1.9040527
-:EIG00931: 1.9040527 1.9058120 1.9066382 1.9103307 1.9109612
-:EIG00936: 1.9109612 1.9215820 1.9215820 1.9241683 1.9250041
-:EIG00941: 1.9251182 1.9251182 1.9256231 1.9256231 1.9280512
-:EIG00946: 1.9280512 1.9286095 1.9312919 1.9395427 1.9395427
-
-:EIG00951: 1.9396158 1.9409456 1.9409456 1.9445572 1.9445572
-:EIG00956: 1.9459581 1.9472097 1.9472097 1.9473852 1.9489209
-:EIG00961: 1.9527387 1.9527387 1.9534472 1.9535414 1.9535414
-:EIG00966: 1.9560532 1.9561153 1.9561153 1.9573361 1.9576864
-:EIG00971: 1.9577383 1.9577383 1.9604450 1.9624336 1.9635361
-:EIG00976: 1.9635361 1.9653902 1.9658074 1.9658074 1.9677272
-:EIG00981: 1.9680803 1.9680803 1.9697031 1.9700112 1.9700112
-:EIG00986: 1.9706265 1.9713503 1.9713503 1.9742549 1.9742549
-:EIG00991: 1.9745143 1.9745143 1.9763852 1.9765193 1.9765193
-:EIG00996: 1.9810111 1.9817971 1.9888435 1.9888435 1.9920930
-
-:EIG01001: 1.9962113 1.9962113 1.9979188 1.9979188 2.0090175
-:EIG01006: 2.0090175 2.0091250 2.0094096 2.0181683 2.0216367
-:EIG01011: 2.0217274 2.0217274 2.0223367 2.0231981 2.0231981
-:EIG01016: 2.0235408 2.0247358 2.0247358 2.0264011 2.0264011
-:EIG01021: 2.0349684 2.0451586 2.0451586 2.0465479 2.0475948
-:EIG01026: 2.0476614 2.0476614 2.0481192 2.0486419 2.0487008
-:EIG01031: 2.0487008 2.0507558 2.0507558 2.0514203 2.0530076
-:EIG01036: 2.0530076 2.0545890 2.0545890 2.0586379 2.0586379
-:EIG01041: 2.0588051 2.0612107 2.0613714 2.0613714 2.0623646
-:EIG01046: 2.0623646 2.0645221 2.0648813 2.0649262 2.0649262
-
-:EIG01051: 2.0714368 2.0724152 2.0724152 2.0737415 2.0741850
-:EIG01056: 2.0741850 2.0919797 2.0935129 2.0935129 2.0969347
-:EIG01061: 2.0995360 2.0995360 2.1067446 2.1085514 2.1085514
-:EIG01066: 2.1093160 2.1102162 2.1102162 2.1103399 2.1111658
-:EIG01071: 2.1117101 2.1117101 2.1158220 2.1158220 2.1165120
-:EIG01076: 2.1171246 2.1171246 2.1174526 2.1174526 2.1180762
-:EIG01081: 2.1212318 2.1218576 2.1218576 2.1230182 2.1230182
-:EIG01086: 2.1231355 2.1276036 2.1400442 2.1400442 2.1503755
-:EIG01091: 2.1503755 2.1509658 2.1518068 2.1518068 2.1535643
-:EIG01096: 2.1536255 2.1539182 2.1567441 2.1567441 2.1590352
-
-:EIG01101: 2.1590352 2.1597163 2.1620447 2.1620447 2.1627535
-:EIG01106: 2.1627535 2.1628914 2.1632006 2.1632006 2.1633587
-:EIG01111: 2.1636640 2.1650173 2.1650173 2.1654558 2.1654558
-:EIG01116: 2.1697862 2.1701312 2.1703559 2.1703559 2.1704976
-:EIG01121: 2.1722168 2.1722168 2.1757861 2.1763315 2.1763315
-:EIG01126: 2.1820970 2.1839014 2.1839014 2.1844880 2.1854644
-:EIG01131: 2.1858879 2.1863832 2.1863832 2.1863836 2.1863836
-:EIG01136: 2.1871787 2.1871787 2.1876491 2.1876491 2.1904901
-:EIG01141: 2.1910326 2.1929153 2.1929153 2.1980496 2.2000190
-:EIG01146: 2.2004265 2.2004265 2.2018643 2.2018643 2.2023759
-
-:EIG01151: 2.2067586 2.2079084 2.2079084 2.2084874 2.2087768
-:EIG01156: 2.2087768 2.2088799 2.2088799 2.2099271 2.2099271
-:EIG01161: 2.2100808 2.2112096 2.2116766 2.2116766 2.2121113
-:EIG01166: 2.2126661 2.2137217 2.2137217 2.2151106 2.2164415
-:EIG01171: 2.2167801 2.2167801 2.2182202 2.2182202 2.2199919
-:EIG01176: 2.2203525 2.2203525 2.2207527 2.2207527 2.2211045
-:EIG01181: 2.2215714 2.2215714 2.2223072 2.2223072 2.2232038
-:EIG01186: 2.2246863 2.2252804 2.2252804 2.2287150 2.2305625
-:EIG01191: 2.2430461 2.2432550 2.2432550 2.2432942 2.2432942
-:EIG01196: 2.2446777 2.2447437 2.2447437 2.2487159 2.2487159
-
-:EIG01201: 2.2492043 2.2528806 2.2528806 2.2541888 2.2557671
-:EIG01206: 2.2557671 2.2565952 2.2576967 2.2602797 2.2602797
-:EIG01211: 2.2717263 2.2717263 2.2720842 2.2740215 2.2740215
-:EIG01216: 2.2746422 2.2927702 2.3050496 2.3050496 2.3063474
-:EIG01221: 2.3104283 2.3104283 2.3369549 2.3410003 2.3410003
-:EIG01226: 2.3436333 2.3436333 2.3442857 2.3464793 2.3484116
-:EIG01231: 2.3489192 2.3489192 2.3505048 2.3510648 2.3510648
-:EIG01236: 2.3548261 2.3561514 2.3561514 2.3567516 2.3567516
-:EIG01241: 2.3608008 2.3788656 2.3788656 2.3791132 2.3810387
-:EIG01246: 2.3810387 2.3865077 2.3947562 2.3947562 2.3948352
-
-:EIG01251: 2.3956331 2.3956331 2.3970710 2.3970710 2.3973427
-:EIG01256: 2.3984701 2.3985732 2.3992999 2.3992999 2.3995866
-:EIG01261: 2.3996731 2.3996731 2.4021108 2.4021108 2.4045869
-:EIG01266: 2.4045869 2.4097502 2.4097502 2.4099458 2.4127483
-:EIG01271: 2.4128722 2.4128722 2.4133058 2.4135271 2.4135271
-:EIG01276: 2.4143321 2.4159784 2.4161154 2.4161154 2.4176087
-:EIG01281: 2.4179417 2.4179417 2.4186255 2.4186255 2.4198111
-:EIG01286: 2.4198111 2.4203820 2.4207649 2.4207649 2.4214397
-:EIG01291: 2.4214397 2.4232806 2.4244354 2.4276840 2.4276840
-:EIG01296: 2.4312287 2.4360387 2.4398455 2.4403989 2.4403989
-
-:EIG01301: 2.4406423 2.4422900 2.4422900 2.4424933 2.4424933
-:EIG01306: 2.4430356 2.4430356 2.4446401 2.4510311 2.4510311
-:EIG01311: 2.4519724 2.4520349 2.4520349 2.4542569 2.4556599
-:EIG01316: 2.4556599 2.4606701 2.4620414 2.4620414 2.4621084
-:EIG01321: 2.4672092 2.4679331 2.4679331 2.4689876 2.4689876
-:EIG01326: 2.4697226 2.4713393 2.4713393 2.4727269 2.4729842
-:EIG01331: 2.4729842 2.4752573 2.4752573 2.4781226 2.4804807
-:EIG01336: 2.4830264 2.4830264 2.4839330 2.4889595 2.4906451
-:EIG01341: 2.4906451 2.4912167 2.4912167 2.4971567
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454872 -0.398929 2.00000000
-:BAN00090: 90 -0.437536 -0.396870 2.00000000
-:BAN00091: 91 -0.433523 -0.390932 2.00000000
-:BAN00092: 92 -0.395712 -0.369688 2.00000000
-:BAN00093: 93 -0.383135 -0.307558 2.00000000
-:BAN00094: 94 -0.382614 -0.307558 2.00000000
-:BAN00095: 95 -0.375943 -0.307242 2.00000000
-:BAN00096: 96 -0.340177 -0.299889 2.00000000
-:BAN00097: 97 -0.305798 -0.268409 2.00000000
-:BAN00098: 98 -0.221718 -0.204566 1.89925926
-:BAN00099: 99 -0.205059 -0.193302 0.10074074
-:BAN00100: 100 -0.197477 -0.193302 0.00000000
-:BAN00101: 101 -0.156386 -0.100072 0.00000000
-:BAN00102: 102 -0.099426 -0.071636 0.00000000
-:BAN00103: 103 -0.098569 -0.058612 0.00000000
-:BAN00104: 104 -0.090765 -0.043042 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050164955
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.816192
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1372 0.0207 0.0030 0.3774 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6548 -1.1786 1.1372 -0.6464 0.0207 -0.8169 0.0030 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18464 -5.25028 5.06562 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.969013
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2802 1.2886 -0.7363 0.0302 -0.7466 0.0043 -0.8344
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52691 -0.52655 -2.53497 4.06190 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970779
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2757 1.2905 -0.7285 0.0300 -0.7638 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44014 -0.12034 -2.64103 4.08116 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981082
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0305 -0.7557 0.0042 -0.8502
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20845 -0.19391 -2.29669 4.50512 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982126
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3015 -0.7217 0.0307 -0.7569 0.0042 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.42000 -2.11268 -2.30732 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993868
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2664 1.3123 -0.7125 0.0309 -0.7649 0.0043 -0.8539
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75609 -1.46781 -2.28830 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987616
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3437 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3058 -0.7277 0.0309 -0.7620 0.0043 -0.8511
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60868 -2.31259 -2.29607 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982326
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3004 -0.7184 0.0309 -0.7431 0.0043 -0.8407
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72032 -2.28928 -2.43104 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984334
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3036 -0.7212 0.0307 -0.7571 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45214 -2.29245 -2.15968 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983934
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3028 -0.7223 0.0308 -0.7540 0.0043 -0.8490
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62137 -2.30590 -2.31544 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982925
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3012 -0.7154 0.0308 -0.7416 0.0043 -0.8396
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70411 -2.31826 -2.38586 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986332
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3057 -0.7147 0.0307 -0.7523 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19121 -0.05257 -2.21567 4.40688 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988209
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3091 -0.7054 0.0307 -0.7478 0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE 13 = 4.180159 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.876568234
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.845971182 0.000000000 0.000000000 162.845971182
-
-:1S 001: 1S -19.801393752 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.193274004 2.314765190 21.066483454 0.000000000
-
-:1S 002: 1S -19.739632009 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.465779556 -35.218647745 -4.179517980 0.000000000
-
-:1S 003: 1S -19.734645125 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.691210431 -0.947103857 13.658412695 0.000000000
-
-:1S 004: 1S -19.721521560 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.155255565 0.000000000 0.000000000 -5.155255565
-
-:1S 005: 1S -19.719920889 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.591979428 0.000000000 0.000000000 -13.591979428
-
-:1S 006: 1S -19.705258026 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.365729827 0.000000000 0.000000000 1.365729827
-
-:1S 007: 1S -19.720606823 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.299480000 0.000000000 0.000000000 6.299480000
-
-:1S 008: 1S -19.714708234 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.564608197 0.000000000 0.000000000 -6.564608197
-
-:1S 009: 1S -19.718063451 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.348018405 0.000000000 0.000000000 -0.348018405
-
-:1S 010: 1S -19.718077312 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.478575293 0.000000000 0.000000000 -4.478575293
-
-:1S 011: 1S -19.711724370 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.277547329 -3.248237292 -4.159502410 0.000000000
-
-:1S 012: 1S -19.710582045 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700867627 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.755369 0.000000 122.811104 127.566473
-:RTO002: 2 4.608887 0.000000 122.765177 127.374064
-:RTO003: 3 4.608298 0.000000 122.763696 127.371994
-:RTO004: 4 4.606789 0.000000 122.759042 127.365831
-:RTO005: 5 4.605030 0.000000 122.758795 127.363825
-:RTO006: 6 4.605802 0.000000 122.752338 127.358140
-:RTO007: 7 4.610150 0.000000 122.755726 127.365877
-:RTO008: 8 4.610596 0.000000 122.758568 127.369163
-:RTO009: 9 4.604169 0.000000 122.757796 127.361964
-:RTO010: 10 4.607959 0.000000 122.757653 127.365612
-:RTO011: 11 4.610041 0.000000 122.758164 127.368205
-:RTO012: 12 4.601879 0.000000 122.756918 127.358797
-:RTO013: 13 4.590498 0.000000 122.756828 127.347325
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4285806
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8159508
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687681
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705337
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808368
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9818807
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9936219
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873712
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820797
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9840873
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836873
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826785
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9860865
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9879625
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4333351
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217066
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693158
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704479
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808214
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813106
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928056
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872492
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819483
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834371
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835770
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825782
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853870
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869948
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069167
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006498
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001687
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000509
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0006880
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009834
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001437
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001529
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007789
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001286
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001163
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008372
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011580
-
-:DIS : CHARGE DISTANCE ( 0.0069167 for atom 1 spin 1) 0.0008393
-:BIG check (qbig,qrms,qtot) 0.231D-02 0.127D-02 0.839D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 20 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70136 DISTAN 1.063E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.612E-02 %
- Step History
- 1 1.6309E-01 4.8987E-01 6.9481E-02 1.0000E+00
- 2 1.7867E-01 1.7887E+00 6.6898E-02 1.0000E+00
- 3 1.3853E-01 5.7192E-01 5.7277E-02 1.0000E+00
- 4 1.4661E-01 9.0357E-01 3.6116E-02 1.0000E+00
- 5 1.5807E-01 1.1124E+00 3.3059E-02 1.0000E+00
- 6 1.5548E-01 9.6394E-01 1.6271E-02 1.0000E+00
- 7 1.5691E-01 9.7029E-01 1.3758E-02 1.0000E+00
- 8 1.5943E-01 9.7029E-01 1.3954E-02 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 12
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 8.797780E-01 0.000000E+00 1.310457E-01 6.891092E+00 7.631547E+00 0.000000E+00
- 2 5.192159E-01 0.000000E+00 1.225293E-02 8.272038E-01 1.385825E+00 0.000000E+00
- 3 2.394500E-02 0.000000E+00 7.626959E-02 2.518052E-01 3.765309E-01 0.000000E+00
- 4 1.534560E-03 5.404033E-04 4.753773E-01 2.165456E-02 2.136781E-02 0.000000E+00
- 5 1.534560E-03 -5.404033E-04 6.924615E-01 8.045371E-03 1.054418E-02 0.000000E+00
- 6 5.795075E-05 0.000000E+00 2.408345E-02 1.917709E-04 2.410025E-04 0.000000E+00
- 7 1.291397E-07 0.000000E+00 1.186853E-02 5.331157E-06 9.944074E-06 0.000000E+00
- 8 1.716294E-06 0.000000E+00 2.708699E-03 1.502455E-06 1.503648E-06 0.000000E+00
-
-:INFO : <Y>/<S> 0.298D+01 0.783D+01
-:INFO : Ratio Explained 9.471E-07
-Expected diagonalization 2.1220E+00 2.5000E-04
-:INFO : Singular value 7.713E+00 Weight 1.000E+00 Projections -9.674E-04 2.593E-02
-:INFO : Singular value 1.385E+00 Weight 1.000E+00 Projections 2.200E-02 2.613E-04
-:INFO : Singular value 3.742E-01 Weight 1.000E+00 Projections 8.545E-04 -1.071E-02
-:INFO : Singular value 2.185E-02 Weight 9.999E-01 Projections -1.817E-03 1.459E-02
-:INFO : Singular value 1.028E-02 Weight 9.994E-01 Projections -4.282E-04 -1.259E-02
-:INFO : Singular value 2.421E-04 Weight 4.839E-01 Projections 1.592E-02 4.112E-03
-:INFO : Singular value 1.009E-05 Weight 1.628E-03 Projections 1.489E-02 9.545E-05
-:INFO : Singular value 1.473E-06 Weight 3.473E-05 Projections 1.453E-02 -1.707E-06
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 0.94 1.880E+01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 1.23 6.098E+01
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.163D+00 0.200D+00 0.206D+02 0.163D+00
-:DIRM : MEMORY 8/8 RESCALE 9.73 RED 0.977 PRED 0.014 NEXT 0.007 COND 9.64E-01
-:INFOA : Angle MSEC to MSR1 Full 1.92
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.044E-03 |PRATT|= 4.861E-02 ANGLE= 32.8 DEGREES
-:DIRQ : |MSR1|= 1.086E-03 |PRATT|= 4.855E-02 ANGLE= 35.7 DEGREES
-:DIR : |MSR1|= 1.507E-03 |PRATT|= 6.870E-02 ANGLE= 34.3 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.163 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4338653
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216834
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692945
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704374
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808079
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813059
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928156
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872367
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819345
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834369
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835603
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825605
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853839
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869906
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707532
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.458 0.000 0.000 -25.458 partial forces
-:FOR002: 2.ATOM 50.730 -50.536 4.434 0.000 partial forces
-:FOR003: 3.ATOM 10.744 -0.010 10.744 0.000 partial forces
-:FOR004: 4.ATOM 6.493 -5.372 -3.648 0.000 partial forces
-:FOR005: 5.ATOM 4.006 0.000 0.000 4.006 partial forces
-:FOR006: 6.ATOM 34.428 0.000 0.000 34.428 partial forces
-:FOR007: 7.ATOM 2.702 0.000 0.000 -2.702 partial forces
-:FOR008: 8.ATOM 9.029 0.000 0.000 -9.029 partial forces
-:FOR009: 9.ATOM 4.827 0.000 0.000 4.827 partial forces
-:FOR010: 10.ATOM 0.708 0.000 0.000 0.708 partial forces
-:FOR011: 11.ATOM 1.833 0.000 0.000 1.833 partial forces
-:FOR012: 12.ATOM 3.338 1.851 2.778 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.729 22.047 0.000 partial forces
-:FCA002: 2.ATOM -50.536 4.434 0.000 partial forces
-:FCA003: 3.ATOM -0.010 10.744 0.000 partial forces
-:FCA004: 4.ATOM -5.372 -3.648 0.000 partial forces
-:FCA005: 5.ATOM 2.003 3.469 0.000 partial forces
-:FCA006: 6.ATOM 17.214 29.816 0.000 partial forces
-:FCA007: 7.ATOM -2.702 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.515 -7.819 0.000 partial forces
-:FCA009: 9.ATOM 4.827 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.354 0.613 0.000 partial forces
-:FCA011: 11.ATOM 1.833 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.851 2.778 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.698129320 14.698129320 0.000000000 partial forces
-:FGL002: 2.ATOM -58.353969094 -24.743337579 0.000000000 partial forces
-:FGL003: 3.ATOM -0.011906927 10.738345681 0.000000000 partial forces
-:FGL004: 4.ATOM -6.202729038 -6.749466510 0.000000000 partial forces
-:FGL005: 5.ATOM 2.312973484 4.625946968 0.000000000 partial forces
-:FGL006: 6.ATOM 19.877035424 39.754070849 0.000000000 partial forces
-:FGL007: 7.ATOM -3.119656038 -1.559828019 0.000000000 partial forces
-:FGL008: 8.ATOM -5.212965866 -10.425931732 0.000000000 partial forces
-:FGL009: 9.ATOM 5.573284886 2.786642443 0.000000000 partial forces
-:FGL010: 10.ATOM 0.408487813 0.816975626 0.000000000 partial forces
-:FGL011: 11.ATOM 2.116383388 1.058191694 0.000000000 partial forces
-:FGL012: 12.ATOM 2.137376429 3.846509849 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE022: 22. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11497E+01
-:EFG001: EFG = 4.76119 *10**21 V / m**2
- V20 TOT/SRF= 4.12331 0.19393
- V22 TOT/SRF= 1.25620 -1.00296
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12440 0.00000 0.00000 -1.12440 0.00000 0.00000
- 0.00000 -3.63679 0.00000 0.00000 -3.63679 0.00000
- 0.00000 0.00000 4.76119 0.00000 0.00000 4.76119
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52768
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22256 *10**21 V / m**2
- V20 TOT/SRF= 1.92479 -1.05271
- V22 TOT/SRF= 0.36893 -0.09775
- V22M TOT/SRF= -0.54443 -0.04468
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74235 -0.54443 0.00000 -0.45362 0.00000 0.00000
- -0.54443 -1.48020 0.00000 0.00000 -1.76894 0.00000
- 0.00000 0.00000 2.22256 0.00000 0.00000 2.22256
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5303 0.0000
- -0.5303 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59180
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31078 *10**21 V / m**2
- V20 TOT/SRF= 2.00120 -1.00575
- V22 TOT/SRF= 0.54364 -0.00444
- V22M TOT/SRF= -0.09182 0.02149
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61176 -0.09182 0.00000 -0.60406 0.00000 0.00000
- -0.09182 -1.69903 0.00000 0.00000 -1.70673 0.00000
- 0.00000 0.00000 2.31078 0.00000 0.00000 2.31078
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47718
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70001 *10**21 V / m**2
- V20 TOT/SRF= 2.33828 -0.99700
- V22 TOT/SRF= 0.03093 -0.01046
- V22M TOT/SRF= -0.18122 -0.00029
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31908 -0.18122 0.00000 -1.16617 0.00000 0.00000
- -0.18122 -1.38093 0.00000 0.00000 -1.53384 0.00000
- 0.00000 0.00000 2.70001 0.00000 0.00000 2.70001
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8438 0.0000
- -0.8438 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13617
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63488 *10**21 V / m**2
- V20 TOT/SRF= -1.21715 0.50200
- V22 TOT/SRF= 1.93216 -0.86205
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63488 0.00000 0.00000 2.63488 0.00000 0.00000
- 0.00000 -1.22944 0.00000 0.00000 -1.22944 0.00000
- 0.00000 0.00000 -1.40544 0.00000 0.00000 -1.40544
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06679
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90500 *10**21 V / m**2
- V20 TOT/SRF= -1.16096 0.53933
- V22 TOT/SRF= 1.23472 -0.95285
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90500 0.00000 0.00000 1.90500 0.00000 0.00000
- 0.00000 -0.56444 0.00000 0.00000 -0.56444 0.00000
- 0.00000 0.00000 -1.34056 0.00000 0.00000 -1.34056
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40742
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77930 *10**21 V / m**2
- V20 TOT/SRF= -1.21832 0.48675
- V22 TOT/SRF= 2.07590 -0.88582
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77930 0.00000 0.00000 2.77930 0.00000 0.00000
- 0.00000 -1.37251 0.00000 0.00000 -1.37251 0.00000
- 0.00000 0.00000 -1.40679 0.00000 0.00000 -1.40679
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01234
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91610 *10**21 V / m**2
- V20 TOT/SRF= -1.30514 0.50418
- V22 TOT/SRF= 2.16258 -0.84689
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91610 0.00000 0.00000 2.91610 0.00000 0.00000
- 0.00000 -1.40906 0.00000 0.00000 -1.40906 0.00000
- 0.00000 0.00000 -1.50704 0.00000 0.00000 -1.50704
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03360
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66355 *10**21 V / m**2
- V20 TOT/SRF= -1.09774 0.50146
- V22 TOT/SRF= 2.02977 -0.86349
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66355 0.00000 0.00000 2.66355 0.00000 0.00000
- 0.00000 -1.39599 0.00000 0.00000 -1.39599 0.00000
- 0.00000 0.00000 -1.26757 0.00000 0.00000 -1.26757
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04821
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81681 *10**21 V / m**2
- V20 TOT/SRF= -1.22274 0.49598
- V22 TOT/SRF= 2.11086 -0.85694
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81681 0.00000 0.00000 2.81681 0.00000 0.00000
- 0.00000 -1.40492 0.00000 0.00000 -1.40492 0.00000
- 0.00000 0.00000 -1.41189 0.00000 0.00000 -1.41189
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90260 *10**21 V / m**2
- V20 TOT/SRF= -1.29114 0.48536
- V22 TOT/SRF= 2.15716 -0.85546
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90260 0.00000 0.00000 2.90260 0.00000 0.00000
- 0.00000 -1.41172 0.00000 0.00000 -1.41172 0.00000
- 0.00000 0.00000 -1.49088 0.00000 0.00000 -1.49088
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02727
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61277 *10**21 V / m**2
- V20 TOT/SRF= 2.26273 -1.00629
- V22 TOT/SRF= 0.02297 0.01016
- V22M TOT/SRF= -0.04275 0.00485
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28342 -0.04275 0.00000 -1.25785 0.00000 0.00000
- -0.04275 -1.32935 0.00000 0.00000 -1.35492 0.00000
- 0.00000 0.00000 2.61277 0.00000 0.00000 2.61277
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5979 0.0000
- -0.5979 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03715
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38528 *10**21 V / m**2
- V20 TOT/SRF= 2.06571 -1.02355
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19264 0.00000 0.00000 -1.19264 0.00000 0.00000
- 0.00000 -1.19264 0.00000 0.00000 -1.19264 0.00000
- 0.00000 0.00000 2.38528 0.00000 0.00000 2.38528
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.831685531 0.000000000 0.000000000 -188.831685531
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.423181286 -52.837533483 -16.730931813 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.332461273 35.293708224 14.957665161 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.893369530 -4.410265988 -17.341344441 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.180553785 0.000000000 0.000000000 9.180553785
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.109067365 0.000000000 0.000000000 48.109067365
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.033540456 0.000000000 0.000000000 -4.033540456
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.290514731 0.000000000 0.000000000 -15.290514731
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.392965561 0.000000000 0.000000000 11.392965561
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.053786540 0.000000000 0.000000000 1.053786540
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.304916901 0.000000000 0.000000000 6.304916901
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.612248079 5.111203741 6.931552012 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707760E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707760E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903636E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903636E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906973E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906973E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866682E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866682E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893876E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893876E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146206E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146206E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892728E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892728E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7883984E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7883984E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912096E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912096E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889689E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889689E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887072E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887072E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7954992E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7954992E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977142E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977142E-03
-:DEN : DENSITY INTEGRAL = -1608.20525718 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69371 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83353 -2.69371 -1.13982 v5,v5c,v5x -0.00875 0.12968 -0.13843
-:VZERY:v0,v0c,v0x -0.17550 0.00000 -0.17550 v5,v5c,v5x -0.17550 0.00000 -0.17550
-:VZERX:v0,v0c,v0x -0.27562 -0.08303 -0.19258 v5,v5c,v5x -0.12089 0.04147 -0.16237
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1790
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7050
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642733 -1.6011501 -1.6011501 -1.5965142 -1.5965142
-:EIG00006: -1.5954964 -1.5630618 -1.4624850 -1.4616565 -1.4616565
-:EIG00011: -1.4551604 -1.4551604 -1.4313765 -1.3947838 -1.3947838
-:EIG00016: -1.3932423 -1.3868186 -1.3868186 -1.3284305 -1.2344203
-:EIG00021: -1.2327848 -1.2327848 -1.2292381 -1.2292381 -1.1866096
-:EIG00026: -1.1573320 -1.1571108 -1.1571108 -1.1370959 -1.1370959
-:EIG00031: -1.0990565 -1.0580185 -1.0569547 -1.0569547 -1.0364671
-:EIG00036: -1.0364671 -0.9591793 -0.8804961 -0.8804961 -0.8804328
-:EIG00041: -0.8739443 -0.8739443 -0.8673595 -0.8658408 -0.8631956
-:EIG00046: -0.8631956 -0.8283216 -0.8283216 -0.7741992 -0.7624621
-
-:EIG00051: -0.7587066 -0.7568647 -0.7568647 -0.7294297 -0.7294297
-:EIG00056: -0.7132404 -0.6844119 -0.6844119 -0.6806266 -0.6806266
-:EIG00061: -0.6803969 -0.6698613 -0.6688610 -0.6688610 -0.6653709
-:EIG00066: -0.6653709 -0.6652905 -0.6650286 -0.6626134 -0.6626134
-:EIG00071: -0.6467572 -0.5840177 -0.5840177 -0.5427122 -0.5360962
-:EIG00076: -0.5360962 -0.5323464 -0.5256741 -0.5245094 -0.5245094
-:EIG00081: -0.5217664 -0.5217664 -0.5118552 -0.4979017 -0.4566914
-:EIG00086: -0.4566914 -0.4563088 -0.4548920 -0.4548920 -0.4335464
-:EIG00091: -0.4335464 -0.3957377 -0.3075711 -0.3075711 -0.3072638
-:EIG00096: -0.3058178 -0.3058178 -0.2210716 -0.1934390 -0.1934390
-
-:EIG00101: -0.1000925 -0.0985792 -0.0985792 -0.0907883 -0.0907883
-:EIG00106: -0.0374372 0.0420612 0.0420612 0.0468453 0.0489775
-:EIG00111: 0.0524957 0.0524957 0.1019706 0.1090054 0.1093113
-:EIG00116: 0.1410985 0.1411394 0.1411394 0.1441419 0.1441419
-:EIG00121: 0.1535103 0.1722680 0.1792899 0.1792899 0.1855528
-:EIG00126: 0.1855528 0.1886799 0.1976163 0.1984320 0.1984320
-:EIG00131: 0.2002107 0.2002107 0.2011993 0.2037820 0.2064362
-:EIG00136: 0.2064362 0.2068548 0.2068548 0.2087216 0.2133474
-:EIG00141: 0.2818253 0.2826074 0.2846190 0.2846190 0.2851975
-:EIG00146: 0.2851975 0.3067737 0.3077854 0.3077854 0.3099744
-
-:EIG00151: 0.3099744 0.3130098 0.3251511 0.3308011 0.3313973
-:EIG00156: 0.3313973 0.3332562 0.3332562 0.3383206 0.3393355
-:EIG00161: 0.3393355 0.3401992 0.3431425 0.3465906 0.3465906
-:EIG00166: 0.3669609 0.3870076 0.3893652 0.3893652 0.3894626
-:EIG00171: 0.3897435 0.3897435 0.3926985 0.3995946 0.3995946
-:EIG00176: 0.4007272 0.4007272 0.4010091 0.4024488 0.4059406
-:EIG00181: 0.4059406 0.4064856 0.4100400 0.4100400 0.4247933
-:EIG00186: 0.4263422 0.4263422 0.4281494 0.4281494 0.4285590
-:EIG00191: 0.4338744 0.4338744 0.4344604 0.4344604 0.4348049
-:EIG00196: 0.4389645 0.4419585 0.4501106 0.4501106 0.4618730
-
-:EIG00201: 0.4618730 0.4654731 0.4654731 0.4656340 0.4731479
-:EIG00206: 0.4731479 0.4739484 0.4739484 0.4739515 0.4746884
-:EIG00211: 0.4809933 0.4825505 0.4825505 0.4851578 0.4851578
-:EIG00216: 0.4875110 0.4876425 0.4876425 0.4880681 0.4880681
-:EIG00221: 0.4882880 0.4884900 0.4957584 0.4973844 0.4973844
-:EIG00226: 0.4988777 0.4988777 0.4991092 0.5005659 0.5005659
-:EIG00231: 0.5018508 0.5023066 0.5023066 0.5061396 0.5571669
-:EIG00236: 0.5691257 0.5712985 0.5714741 0.5714741 0.5721862
-:EIG00241: 0.5721862 0.5939270 0.5968643 0.5972754 0.5972754
-:EIG00246: 0.5987362 0.5987362 0.5997253 0.6014232 0.6014232
-
-:EIG00251: 0.6051879 0.6051879 0.6056452 0.6067169 0.6070638
-:EIG00256: 0.6185406 0.6185406 0.6191451 0.6193690 0.6193690
-:EIG00261: 0.6193774 0.6241846 0.6264736 0.6264736 0.6307694
-:EIG00266: 0.6311986 0.6311986 0.6325228 0.6358359 0.6358359
-:EIG00271: 0.6461314 0.6473664 0.6473664 0.6508110 0.6508110
-:EIG00276: 0.6510562 0.6522965 0.6522965 0.6663589 0.6746893
-:EIG00281: 0.6746893 0.6751498 0.6751498 0.6754826 0.6759876
-:EIG00286: 0.6818681 0.6870602 0.6870602 0.6882103 0.6882103
-:EIG00291: 0.6890406 0.6895726 0.6895726 0.6921081 0.6935072
-:EIG00296: 0.6935072 0.6956875 0.7000699 0.7002126 0.7007627
-
-:EIG00301: 0.7012362 0.7012362 0.7022343 0.7022343 0.7060678
-:EIG00306: 0.7123374 0.7133092 0.7133092 0.7144182 0.7144182
-:EIG00311: 0.7144575 0.7173558 0.7173558 0.7176746 0.7181190
-:EIG00316: 0.7181190 0.7185838 0.7185838 0.7246862 0.7668515
-:EIG00321: 0.7677846 0.7677846 0.7684628 0.7690999 0.7690999
-:EIG00326: 0.7748010 0.7750685 0.7768749 0.7768749 0.7781260
-:EIG00331: 0.7781260 0.7784954 0.7844875 0.7870221 0.7876358
-:EIG00336: 0.7876358 0.7878709 0.7878709 0.7886071 0.7886071
-:EIG00341: 0.7888269 0.7894114 0.7894870 0.7894870 0.7996718
-:EIG00346: 0.8076998 0.8081475 0.8081475 0.8086644 0.8086644
-
-:EIG00351: 0.8094196 0.8096751 0.8096751 0.8103754 0.8115621
-:EIG00356: 0.8115621 0.8145915 0.8145915 0.8365646 0.8550315
-:EIG00361: 0.8588156 0.8588156 0.8625963 0.8625963 0.8631848
-:EIG00366: 0.8633719 0.8633769 0.8633769 0.8650382 0.8650382
-:EIG00371: 0.8691080 0.8691080 0.8694019 0.8719403 0.8757987
-:EIG00376: 0.8757987 0.8768686 0.8768686 0.8777557 0.8779060
-:EIG00381: 0.8782070 0.8800546 0.8805504 0.8805504 0.8820839
-:EIG00386: 0.8825412 0.8825412 0.9020017 0.9020017 0.9027682
-:EIG00391: 0.9027682 0.9030224 0.9030224 0.9034308 0.9038591
-:EIG00396: 0.9046391 0.9052602 0.9052602 0.9070775 0.9078689
-
-:EIG00401: 0.9088905 0.9088905 0.9109666 0.9109666 0.9114801
-:EIG00406: 0.9208772 0.9208772 0.9223343 0.9276633 0.9276633
-:EIG00411: 0.9283471 0.9292038 0.9292038 0.9511255 0.9574820
-:EIG00416: 0.9574820 0.9582927 0.9584387 0.9587094 0.9587094
-:EIG00421: 0.9603935 0.9603935 0.9630494 0.9699060 0.9699060
-:EIG00426: 0.9800315 0.9803210 0.9803210 0.9809383 0.9832578
-:EIG00431: 0.9832578 0.9936112 0.9953687 0.9963387 0.9963387
-:EIG00436: 0.9963425 0.9975072 0.9975072 0.9977770 0.9994536
-:EIG00441: 0.9994536 1.0017642 1.0017642 1.0039105 1.0114094
-:EIG00446: 1.0114094 1.0115406 1.0134126 1.0134126 1.0162120
-
-:EIG00451: 1.0220748 1.0220748 1.0239850 1.0267413 1.0326273
-:EIG00456: 1.0326273 1.0331975 1.0331975 1.0353113 1.0353113
-:EIG00461: 1.0355225 1.0365640 1.0374010 1.0412493 1.0412493
-:EIG00466: 1.0465299 1.0465299 1.0496967 1.0578899 1.0610122
-:EIG00471: 1.0611626 1.0611626 1.0623547 1.0623547 1.0643076
-:EIG00476: 1.0643076 1.0643189 1.0713314 1.0713314 1.0803439
-:EIG00481: 1.0975819 1.1298293 1.1298293 1.1298300 1.1339762
-:EIG00486: 1.1339762 1.1492957 1.1526603 1.1526603 1.1557720
-:EIG00491: 1.1563488 1.1563488 1.1574127 1.1585532 1.1585532
-:EIG00496: 1.1594294 1.1594294 1.1663260 1.1755042 1.1821734
-
-:EIG00501: 1.1840313 1.1840313 1.1847173 1.1848652 1.1848652
-:EIG00506: 1.1885592 1.1937066 1.1996342 1.1996342 1.2015373
-:EIG00511: 1.2040505 1.2040505 1.2081403 1.2081403 1.2093100
-:EIG00516: 1.2093100 1.2093743 1.2119336 1.2123642 1.2132961
-:EIG00521: 1.2132961 1.2146665 1.2147485 1.2147485 1.2150991
-:EIG00526: 1.2150991 1.2165331 1.2165331 1.2184808 1.2231603
-:EIG00531: 1.2231603 1.2236952 1.2238998 1.2272476 1.2273504
-:EIG00536: 1.2273504 1.2285628 1.2285628 1.2310494 1.2378704
-:EIG00541: 1.2378704 1.2391716 1.2403144 1.2404072 1.2404072
-:EIG00546: 1.2405227 1.2410564 1.2410564 1.2412336 1.2412336
-
-:EIG00551: 1.2416039 1.2432757 1.2435143 1.2435143 1.2509463
-:EIG00556: 1.2509463 1.2545592 1.2589179 1.2713804 1.2713804
-:EIG00561: 1.2729376 1.2739804 1.2739804 1.2774494 1.2779609
-:EIG00566: 1.2779609 1.2798785 1.2808421 1.2808421 1.2819342
-:EIG00571: 1.2950853 1.2952645 1.2978654 1.2978654 1.2998952
-:EIG00576: 1.2998952 1.3016272 1.3016272 1.3034767 1.3155257
-:EIG00581: 1.3159766 1.3159766 1.3170424 1.3197148 1.3197148
-:EIG00586: 1.3226190 1.3226190 1.3242867 1.3242867 1.3249557
-:EIG00591: 1.3262852 1.3271099 1.3271099 1.3311890 1.3340935
-:EIG00596: 1.3362055 1.3362055 1.3476681 1.3481875 1.3482035
-
-:EIG00601: 1.3482035 1.3488670 1.3488670 1.3496765 1.3496765
-:EIG00606: 1.3501706 1.3501706 1.3510445 1.3510445 1.3513796
-:EIG00611: 1.3584559 1.3584559 1.3588114 1.3607667 1.3622565
-:EIG00616: 1.3622565 1.3632124 1.3645326 1.3707994 1.3707994
-:EIG00621: 1.3711160 1.3720096 1.3720096 1.3732086 1.3732086
-:EIG00626: 1.3742183 1.3759504 1.3759504 1.3764934 1.3765094
-:EIG00631: 1.3783845 1.3783845 1.3793023 1.3818732 1.3819659
-:EIG00636: 1.3819659 1.3839762 1.3839762 1.3846503 1.3846503
-:EIG00641: 1.3847861 1.3848032 1.3848032 1.3850325 1.3903995
-:EIG00646: 1.3963665 1.3963665 1.3970028 1.4167116 1.4171499
-
-:EIG00651: 1.4171499 1.4173921 1.4200878 1.4264658 1.4264658
-:EIG00656: 1.4274114 1.4274114 1.4320656 1.4320656 1.4327197
-:EIG00661: 1.4346297 1.4346297 1.4352074 1.4352074 1.4357120
-:EIG00666: 1.4369664 1.4374385 1.4422305 1.4445049 1.4445049
-:EIG00671: 1.4472858 1.4510080 1.4510080 1.4517137 1.4517137
-:EIG00676: 1.4529905 1.4530781 1.4530781 1.4618495 1.4618495
-:EIG00681: 1.4629561 1.4651260 1.4696721 1.4696721 1.4718620
-:EIG00686: 1.4735674 1.4735674 1.4739140 1.4739140 1.4741720
-:EIG00691: 1.4754612 1.4800565 1.4800565 1.4807314 1.4902111
-:EIG00696: 1.4905490 1.4905490 1.4926325 1.4926325 1.4963324
-
-:EIG00701: 1.4963324 1.4964366 1.4984634 1.5021983 1.5021983
-:EIG00706: 1.5041052 1.5041052 1.5046439 1.5049670 1.5056645
-:EIG00711: 1.5056645 1.5066786 1.5066786 1.5067766 1.5071546
-:EIG00716: 1.5071546 1.5073028 1.5245427 1.5245427 1.5257658
-:EIG00721: 1.5262856 1.5262856 1.5265088 1.5277438 1.5277438
-:EIG00726: 1.5299853 1.5416059 1.5416059 1.5426492 1.5472566
-:EIG00731: 1.5551509 1.5551509 1.5552894 1.5568249 1.5568249
-:EIG00736: 1.5577844 1.5592706 1.5692789 1.5692789 1.5725437
-:EIG00741: 1.5725437 1.5748553 1.5748553 1.5762007 1.5769573
-:EIG00746: 1.5769573 1.5771611 1.5775806 1.5775806 1.5776025
-
-:EIG00751: 1.5819447 1.5828240 1.5846375 1.5846375 1.5846576
-:EIG00756: 1.5861288 1.5861288 1.5886574 1.5965747 1.6006680
-:EIG00761: 1.6006680 1.6037917 1.6037917 1.6040775 1.6051724
-:EIG00766: 1.6051959 1.6051959 1.6066285 1.6091860 1.6091860
-:EIG00771: 1.6098345 1.6098345 1.6106900 1.6167401 1.6183279
-:EIG00776: 1.6183279 1.6292422 1.6348754 1.6348754 1.6393898
-:EIG00781: 1.6393898 1.6400524 1.6401594 1.6422942 1.6422942
-:EIG00786: 1.6482533 1.6482533 1.6483168 1.6490954 1.6505114
-:EIG00791: 1.6505114 1.6512036 1.6516001 1.6516001 1.6528773
-:EIG00796: 1.6533493 1.6533493 1.6538589 1.6538589 1.6549722
-
-:EIG00801: 1.6591800 1.6600562 1.6600562 1.6614533 1.6614533
-:EIG00806: 1.6623461 1.6626141 1.6626141 1.6630382 1.6639995
-:EIG00811: 1.6639995 1.6647670 1.6647670 1.6647964 1.6679617
-:EIG00816: 1.6718808 1.6767517 1.6767517 1.6791068 1.6924046
-:EIG00821: 1.6964852 1.6976964 1.6976964 1.6979047 1.6979047
-:EIG00826: 1.6992392 1.6992392 1.7017429 1.7017429 1.7032891
-:EIG00831: 1.7047147 1.7240685 1.7255050 1.7255050 1.7259284
-:EIG00836: 1.7259284 1.7297238 1.7386541 1.7554979 1.7555098
-:EIG00841: 1.7555098 1.7562607 1.7562607 1.7578603 1.7578603
-:EIG00846: 1.7581744 1.7596467 1.7596467 1.7605453 1.7605453
-
-:EIG00851: 1.7609687 1.7636392 1.7686252 1.7686252 1.7706875
-:EIG00856: 1.7716304 1.7716304 1.7744573 1.7760895 1.7760895
-:EIG00861: 1.7809609 1.7863152 1.7867659 1.7870172 1.7870172
-:EIG00866: 1.7870393 1.7870393 1.7880871 1.7888169 1.7888169
-:EIG00871: 1.7889625 1.7889625 1.7889863 1.7904415 1.7904415
-:EIG00876: 1.7942790 1.7942790 1.7952760 1.7952760 1.7967465
-:EIG00881: 1.7972814 1.8008416 1.8016293 1.8016293 1.8075043
-:EIG00886: 1.8120401 1.8288200 1.8289698 1.8289698 1.8296394
-:EIG00891: 1.8296394 1.8332046 1.8372070 1.8372070 1.8378260
-:EIG00896: 1.8392601 1.8392601 1.8448270 1.8448270 1.8454943
-
-:EIG00901: 1.8490781 1.8527298 1.8527298 1.8585343 1.8623500
-:EIG00906: 1.8623500 1.8682828 1.8682828 1.8709969 1.8715714
-:EIG00911: 1.8716567 1.8716567 1.8727699 1.8727699 1.8815040
-:EIG00916: 1.8866688 1.8866688 1.8894017 1.8895247 1.8895247
-:EIG00921: 1.8935510 1.8960602 1.8960602 1.9015860 1.9015860
-:EIG00926: 1.9030040 1.9036366 1.9036366 1.9037880 1.9040600
-:EIG00931: 1.9040600 1.9057764 1.9066366 1.9105040 1.9110994
-:EIG00936: 1.9110994 1.9215885 1.9215885 1.9241814 1.9250162
-:EIG00941: 1.9251163 1.9251163 1.9256169 1.9256169 1.9280327
-:EIG00946: 1.9280327 1.9286220 1.9312999 1.9395456 1.9395456
-
-:EIG00951: 1.9396229 1.9409474 1.9409474 1.9445923 1.9445923
-:EIG00956: 1.9459797 1.9472262 1.9472262 1.9474051 1.9489614
-:EIG00961: 1.9527929 1.9527929 1.9535222 1.9536814 1.9536814
-:EIG00966: 1.9561142 1.9561631 1.9561631 1.9573927 1.9576873
-:EIG00971: 1.9577689 1.9577689 1.9606001 1.9624627 1.9635928
-:EIG00976: 1.9635928 1.9654674 1.9658319 1.9658319 1.9677792
-:EIG00981: 1.9681593 1.9681593 1.9697418 1.9700564 1.9700564
-:EIG00986: 1.9706412 1.9713810 1.9713810 1.9742458 1.9742458
-:EIG00991: 1.9746083 1.9746083 1.9764511 1.9765783 1.9765783
-:EIG00996: 1.9811496 1.9818488 1.9888561 1.9888561 1.9920980
-
-:EIG01001: 1.9962237 1.9962237 1.9979176 1.9979176 2.0090057
-:EIG01006: 2.0090057 2.0091629 2.0093580 2.0182763 2.0218186
-:EIG01011: 2.0218186 2.0218335 2.0223992 2.0231894 2.0231894
-:EIG01016: 2.0236857 2.0247402 2.0247402 2.0264319 2.0264319
-:EIG01021: 2.0350290 2.0451907 2.0451907 2.0465854 2.0476032
-:EIG01026: 2.0476806 2.0476806 2.0481221 2.0486407 2.0486996
-:EIG01031: 2.0486996 2.0507622 2.0507622 2.0514749 2.0530071
-:EIG01036: 2.0530071 2.0546104 2.0546104 2.0586817 2.0586817
-:EIG01041: 2.0588231 2.0612554 2.0613604 2.0613604 2.0624550
-:EIG01046: 2.0624550 2.0645211 2.0649432 2.0649749 2.0649749
-
-:EIG01051: 2.0714760 2.0724531 2.0724531 2.0737861 2.0742136
-:EIG01056: 2.0742136 2.0920555 2.0935611 2.0935611 2.0969826
-:EIG01061: 2.0994934 2.0994934 2.1067681 2.1085461 2.1085461
-:EIG01066: 2.1093362 2.1102249 2.1102249 2.1103630 2.1111604
-:EIG01071: 2.1117098 2.1117098 2.1158366 2.1158366 2.1165454
-:EIG01076: 2.1171342 2.1171342 2.1174663 2.1174663 2.1181130
-:EIG01081: 2.1213093 2.1218821 2.1218821 2.1230086 2.1230086
-:EIG01086: 2.1232331 2.1276521 2.1400391 2.1400391 2.1504113
-:EIG01091: 2.1504113 2.1510127 2.1518708 2.1518708 2.1535918
-:EIG01096: 2.1536898 2.1539354 2.1567802 2.1567802 2.1590122
-
-:EIG01101: 2.1590122 2.1597447 2.1620888 2.1620888 2.1627773
-:EIG01106: 2.1627773 2.1628347 2.1632388 2.1632388 2.1634127
-:EIG01111: 2.1636888 2.1650400 2.1650400 2.1655194 2.1655194
-:EIG01116: 2.1699045 2.1701548 2.1703708 2.1703708 2.1705052
-:EIG01121: 2.1722425 2.1722425 2.1758007 2.1763425 2.1763425
-:EIG01126: 2.1821048 2.1840166 2.1840166 2.1846152 2.1855505
-:EIG01131: 2.1859173 2.1863841 2.1863841 2.1864309 2.1864309
-:EIG01136: 2.1871850 2.1871850 2.1877065 2.1877065 2.1904960
-:EIG01141: 2.1910477 2.1929785 2.1929785 2.1980551 2.2000351
-:EIG01146: 2.2004134 2.2004134 2.2018306 2.2018306 2.2023612
-
-:EIG01151: 2.2067797 2.2079145 2.2079145 2.2085648 2.2088795
-:EIG01156: 2.2088795 2.2088882 2.2088882 2.2099500 2.2099500
-:EIG01161: 2.2101009 2.2112001 2.2117429 2.2117429 2.2121318
-:EIG01166: 2.2126805 2.2137486 2.2137486 2.2150697 2.2165432
-:EIG01171: 2.2168003 2.2168003 2.2182732 2.2182732 2.2200240
-:EIG01176: 2.2203680 2.2203680 2.2207470 2.2207470 2.2211070
-:EIG01181: 2.2215925 2.2215925 2.2223171 2.2223171 2.2232076
-:EIG01186: 2.2246860 2.2252793 2.2252793 2.2287054 2.2305852
-:EIG01191: 2.2430890 2.2432830 2.2432830 2.2433280 2.2433280
-:EIG01196: 2.2446917 2.2447766 2.2447766 2.2488554 2.2488554
-
-:EIG01201: 2.2493761 2.2528609 2.2528609 2.2543157 2.2558070
-:EIG01206: 2.2558070 2.2566412 2.2577199 2.2603115 2.2603115
-:EIG01211: 2.2717539 2.2717539 2.2721488 2.2740162 2.2740162
-:EIG01216: 2.2747562 2.2928982 2.3050235 2.3050235 2.3064466
-:EIG01221: 2.3104522 2.3104522 2.3369750 2.3410230 2.3410230
-:EIG01226: 2.3436330 2.3436330 2.3442947 2.3465263 2.3484905
-:EIG01231: 2.3489451 2.3489451 2.3506164 2.3511311 2.3511311
-:EIG01236: 2.3547907 2.3561246 2.3561246 2.3566872 2.3566872
-:EIG01241: 2.3608910 2.3789039 2.3789039 2.3791900 2.3810408
-:EIG01246: 2.3810408 2.3865592 2.3947320 2.3947759 2.3947759
-
-:EIG01251: 2.3956249 2.3956249 2.3970821 2.3970821 2.3975855
-:EIG01256: 2.3985097 2.3985813 2.3993023 2.3993023 2.3996754
-:EIG01261: 2.3997482 2.3997482 2.4021534 2.4021534 2.4045961
-:EIG01266: 2.4045961 2.4098330 2.4098330 2.4100307 2.4127814
-:EIG01271: 2.4129263 2.4129263 2.4133077 2.4135263 2.4135263
-:EIG01276: 2.4143364 2.4160802 2.4161260 2.4161260 2.4176896
-:EIG01281: 2.4179861 2.4179861 2.4186296 2.4186296 2.4198374
-:EIG01286: 2.4198374 2.4203985 2.4207983 2.4207983 2.4215280
-:EIG01291: 2.4215280 2.4233022 2.4244213 2.4277438 2.4277438
-:EIG01296: 2.4313410 2.4360391 2.4398917 2.4403883 2.4403883
-
-:EIG01301: 2.4407775 2.4423033 2.4423033 2.4424973 2.4424973
-:EIG01306: 2.4431372 2.4431372 2.4448202 2.4510313 2.4510313
-:EIG01311: 2.4520458 2.4521380 2.4521380 2.4542770 2.4557275
-:EIG01316: 2.4557275 2.4606913 2.4620447 2.4620447 2.4621025
-:EIG01321: 2.4672380 2.4679351 2.4679351 2.4689962 2.4689962
-:EIG01326: 2.4697119 2.4713366 2.4713366 2.4727052 2.4729851
-:EIG01331: 2.4729851 2.4752307 2.4752307 2.4781384 2.4804793
-:EIG01336: 2.4830254 2.4830254 2.4839189 2.4889602 2.4906413
-:EIG01341: 2.4906413 2.4912218 2.4912218 2.4971613
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454892 -0.398945 2.00000000
-:BAN00090: 90 -0.437559 -0.396888 2.00000000
-:BAN00091: 91 -0.433546 -0.390951 2.00000000
-:BAN00092: 92 -0.395738 -0.369701 2.00000000
-:BAN00093: 93 -0.383146 -0.307571 2.00000000
-:BAN00094: 94 -0.382636 -0.307571 2.00000000
-:BAN00095: 95 -0.375959 -0.307264 2.00000000
-:BAN00096: 96 -0.340194 -0.299909 2.00000000
-:BAN00097: 97 -0.305818 -0.268448 2.00000000
-:BAN00098: 98 -0.221752 -0.204686 1.89903005
-:BAN00099: 99 -0.205199 -0.193439 0.10096994
-:BAN00100: 100 -0.197616 -0.193439 0.00000000
-:BAN00101: 101 -0.156410 -0.100093 0.00000000
-:BAN00102: 102 -0.099442 -0.071653 0.00000000
-:BAN00103: 103 -0.098579 -0.058629 0.00000000
-:BAN00104: 104 -0.090788 -0.043051 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2051560974
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.828016
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3750 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1747 1.1461 -0.6431 0.0208 -0.8144 0.0030 -0.8276
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45374 -5.10266 4.64890 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970084
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7361 0.0303 -0.7446 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53585 -0.50756 -2.55076 4.08661 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970606
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7287 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48433 -0.12203 -2.64787 4.13218 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981028
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21181 -0.19187 -2.30298 4.51477 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980953
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7223 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46473 -2.13428 -2.33047 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992249
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83874 -1.52010 -2.31863 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987346
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61782 -2.31743 -2.30038 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982034
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72896 -2.29382 -2.43513 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.982998
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49728 -2.31456 -2.18271 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983666
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62955 -2.30998 -2.31959 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982663
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71157 -2.32204 -2.38952 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984884
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7524 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21609 -0.05207 -2.23980 4.45588 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986232
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.244874 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.881305673
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.214992767 0.000000000 0.000000000 163.214992767
-
-:1S 001: 1S -19.801545926 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.249588917 2.277235817 21.127215296 0.000000000
-
-:1S 002: 1S -19.739718751 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.522615495 -35.274806448 -4.188584684 0.000000000
-
-:1S 003: 1S -19.734687321 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.712965515 -0.957739880 13.679479432 0.000000000
-
-:1S 004: 1S -19.721550964 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.165505242 0.000000000 0.000000000 -5.165505242
-
-:1S 005: 1S -19.719931933 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.635183144 0.000000000 0.000000000 -13.635183144
-
-:1S 006: 1S -19.705268592 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.347752134 0.000000000 0.000000000 1.347752134
-
-:1S 007: 1S -19.720639837 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.278369251 0.000000000 0.000000000 6.278369251
-
-:1S 008: 1S -19.714731464 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.570823081 0.000000000 0.000000000 -6.570823081
-
-:1S 009: 1S -19.718064894 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.347153390 0.000000000 0.000000000 -0.347153390
-
-:1S 010: 1S -19.718103741 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.478661065 0.000000000 0.000000000 -4.478661065
-
-:1S 011: 1S -19.711751532 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.282913395 -3.254821133 -4.161167304 0.000000000
-
-:1S 012: 1S -19.710588075 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700873314 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778139 0.000000 122.811108 127.589247
-:RTO002: 2 4.611227 0.000000 122.765196 127.376422
-:RTO003: 3 4.610199 0.000000 122.763709 127.373908
-:RTO004: 4 4.607480 0.000000 122.759056 127.366536
-:RTO005: 5 4.605645 0.000000 122.758804 127.364449
-:RTO006: 6 4.606451 0.000000 122.752332 127.358783
-:RTO007: 7 4.610186 0.000000 122.755740 127.365926
-:RTO008: 8 4.610607 0.000000 122.758581 127.369188
-:RTO009: 9 4.604263 0.000000 122.757801 127.362065
-:RTO010: 10 4.607982 0.000000 122.757672 127.365654
-:RTO011: 11 4.610079 0.000000 122.758184 127.368263
-:RTO012: 12 4.601873 0.000000 122.756925 127.358798
-:RTO013: 13 4.590483 0.000000 122.756837 127.347320
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4143539
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8277765
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698400
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703615
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807840
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807069
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9920015
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871016
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817877
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827513
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834197
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824180
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846370
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859872
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4338653
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216834
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692945
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704374
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808079
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813059
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928156
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872367
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819345
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834369
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835603
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825605
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853839
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869906
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073394
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006509
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001683
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000568
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007201
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009763
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001572
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001690
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008189
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001624
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001642
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008912
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011974
-
-:DIS : CHARGE DISTANCE ( 0.0073394 for atom 1 spin 1) 0.0008841
-:BIG check (qbig,qrms,qtot) 0.245D-02 0.134D-02 0.884D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 21 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70134 DISTAN 1.109E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33950 DISTAN 3.781E-02 %
- Step History
- 1 1.7867E-01 1.7887E+00 6.6898E-02 1.0000E+00
- 2 1.3853E-01 5.7192E-01 5.7277E-02 1.0000E+00
- 3 1.4661E-01 9.0357E-01 3.6116E-02 1.0000E+00
- 4 1.5807E-01 1.1124E+00 3.3059E-02 1.0000E+00
- 5 1.5548E-01 9.6394E-01 1.6271E-02 1.0000E+00
- 6 1.5691E-01 9.7029E-01 1.3758E-02 1.0000E+00
- 7 1.5943E-01 9.7721E-01 1.3954E-02 1.0000E+00
- 8 1.6327E-01 9.7721E-01 7.2854E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 13
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 1.841258E+00 0.000000E+00 7.958382E-01 6.311304E+00 7.949687E+00 0.000000E+00
- 2 7.418336E-01 0.000000E+00 2.968735E-02 1.200382E+00 2.102125E+00 0.000000E+00
- 3 1.979256E-01 0.000000E+00 2.365762E-02 3.691845E-01 5.723570E-01 0.000000E+00
- 4 1.027028E-02 0.000000E+00 2.362984E-03 9.466967E-02 1.444771E-01 0.000000E+00
- 5 1.056559E-03 0.000000E+00 7.005230E-01 2.291957E-02 2.284696E-02 0.000000E+00
- 6 6.987427E-05 0.000000E+00 6.701826E-01 1.500135E-03 8.845273E-04 0.000000E+00
- 7 1.172756E-05 0.000000E+00 5.613408E-01 3.496598E-05 4.429813E-05 0.000000E+00
- 8 1.273219E-06 0.000000E+00 8.834435E-03 4.518130E-06 5.569967E-06 0.000000E+00
-
-:INFO : <Y>/<S> 0.183D+01 0.343D+01
-:INFO : Ratio Explained 1.386E-06
-Expected diagonalization 2.8880E-05 2.5000E-04
-:INFO : Singular value 8.147E+00 Weight 1.000E+00 Projections -6.724E-04 2.761E-02
-:INFO : Singular value 2.107E+00 Weight 1.000E+00 Projections 4.967E-03 -1.006E-02
-:INFO : Singular value 5.721E-01 Weight 1.000E+00 Projections 2.185E-02 -1.659E-03
-:INFO : Singular value 1.461E-01 Weight 1.000E+00 Projections 2.374E-02 -1.537E-02
-:INFO : Singular value 2.211E-02 Weight 9.999E-01 Projections -6.328E-04 1.034E-02
-:INFO : Singular value 8.806E-04 Weight 9.254E-01 Projections 4.345E-06 1.888E-02
-:INFO : Singular value 4.429E-05 Weight 3.043E-02 Projections -1.765E-03 4.443E-04
-:INFO : Singular value 5.569E-06 Weight 4.961E-04 Projections 2.228E-02 -1.325E-05
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 2.06 1.043E+01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 1.47 4.474E+01
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.161D+00 0.200D+00 0.488D+02 0.161D+00
-:DIRM : MEMORY 8/8 RESCALE 9.73 RED 1.045 PRED 0.007 NEXT 0.003 COND 1.02E+00
-:INFOA : Angle MSEC to MSR1 Full 12.91
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 3.169E-04 |PRATT|= 5.075E-02 ANGLE= 42.9 DEGREES
-:DIRQ : |MSR1|= 3.079E-04 |PRATT|= 5.082E-02 ANGLE= 35.0 DEGREES
-:DIR : |MSR1|= 4.419E-04 |PRATT|= 7.182E-02 ANGLE= 39.2 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.161 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4339168
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216958
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692947
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704377
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808077
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813019
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928144
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872359
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819344
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834313
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835580
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825579
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853779
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869871
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707833
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.617 0.000 0.000 -25.617 partial forces
-:FOR002: 2.ATOM 50.751 -50.560 4.396 0.000 partial forces
-:FOR003: 3.ATOM 10.769 0.019 10.769 0.000 partial forces
-:FOR004: 4.ATOM 6.498 -5.368 -3.662 0.000 partial forces
-:FOR005: 5.ATOM 4.015 0.000 0.000 4.015 partial forces
-:FOR006: 6.ATOM 34.474 0.000 0.000 34.474 partial forces
-:FOR007: 7.ATOM 2.686 0.000 0.000 -2.686 partial forces
-:FOR008: 8.ATOM 9.012 0.000 0.000 -9.012 partial forces
-:FOR009: 9.ATOM 4.822 0.000 0.000 4.822 partial forces
-:FOR010: 10.ATOM 0.707 0.000 0.000 0.707 partial forces
-:FOR011: 11.ATOM 1.826 0.000 0.000 1.826 partial forces
-:FOR012: 12.ATOM 3.335 1.856 2.770 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.808 22.185 0.000 partial forces
-:FCA002: 2.ATOM -50.560 4.396 0.000 partial forces
-:FCA003: 3.ATOM 0.019 10.769 0.000 partial forces
-:FCA004: 4.ATOM -5.368 -3.662 0.000 partial forces
-:FCA005: 5.ATOM 2.008 3.477 0.000 partial forces
-:FCA006: 6.ATOM 17.237 29.855 0.000 partial forces
-:FCA007: 7.ATOM -2.686 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.506 -7.805 0.000 partial forces
-:FCA009: 9.ATOM 4.822 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.353 0.612 0.000 partial forces
-:FCA011: 11.ATOM 1.826 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.856 2.770 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.789804463 14.789804463 0.000000000 partial forces
-:FGL002: 2.ATOM -58.382002936 -24.794717985 0.000000000 partial forces
-:FGL003: 3.ATOM 0.021825891 10.779993422 0.000000000 partial forces
-:FGL004: 4.ATOM -6.198439266 -6.761084642 0.000000000 partial forces
-:FGL005: 5.ATOM 2.318089357 4.636178714 0.000000000 partial forces
-:FGL006: 6.ATOM 19.903506335 39.807012670 0.000000000 partial forces
-:FGL007: 7.ATOM -3.101281221 -1.550640611 0.000000000 partial forces
-:FGL008: 8.ATOM -5.203164619 -10.406329238 0.000000000 partial forces
-:FGL009: 9.ATOM 5.568130518 2.784065259 0.000000000 partial forces
-:FGL010: 10.ATOM 0.407974839 0.815949679 0.000000000 partial forces
-:FGL011: 11.ATOM 2.108778597 1.054389299 0.000000000 partial forces
-:FGL012: 12.ATOM 2.143565997 3.842167706 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE023: 23. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11497E+01
-:EFG001: EFG = 4.75943 *10**21 V / m**2
- V20 TOT/SRF= 4.12179 0.19377
- V22 TOT/SRF= 1.25681 -1.00290
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12291 0.00000 0.00000 -1.12291 0.00000 0.00000
- 0.00000 -3.63652 0.00000 0.00000 -3.63652 0.00000
- 0.00000 0.00000 4.75943 0.00000 0.00000 4.75943
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52813
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22281 *10**21 V / m**2
- V20 TOT/SRF= 1.92501 -1.05268
- V22 TOT/SRF= 0.36897 -0.09773
- V22M TOT/SRF= -0.54427 -0.04467
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74243 -0.54427 0.00000 -0.45386 0.00000 0.00000
- -0.54427 -1.48038 0.00000 0.00000 -1.76896 0.00000
- 0.00000 0.00000 2.22281 0.00000 0.00000 2.22281
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5302 0.0000
- -0.5302 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59164
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31113 *10**21 V / m**2
- V20 TOT/SRF= 2.00150 -1.00572
- V22 TOT/SRF= 0.54347 -0.00446
- V22M TOT/SRF= -0.09181 0.02149
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61209 -0.09181 0.00000 -0.60439 0.00000 0.00000
- -0.09181 -1.69904 0.00000 0.00000 -1.70674 0.00000
- 0.00000 0.00000 2.31113 0.00000 0.00000 2.31113
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47697
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70007 *10**21 V / m**2
- V20 TOT/SRF= 2.33833 -0.99700
- V22 TOT/SRF= 0.03094 -0.01046
- V22M TOT/SRF= -0.18118 -0.00028
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31909 -0.18118 0.00000 -1.16623 0.00000 0.00000
- -0.18118 -1.38097 0.00000 0.00000 -1.53384 0.00000
- 0.00000 0.00000 2.70007 0.00000 0.00000 2.70007
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8437 0.0000
- -0.8437 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13615
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63513 *10**21 V / m**2
- V20 TOT/SRF= -1.21724 0.50199
- V22 TOT/SRF= 1.93236 -0.86203
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63513 0.00000 0.00000 2.63513 0.00000 0.00000
- 0.00000 -1.22958 0.00000 0.00000 -1.22958 0.00000
- 0.00000 0.00000 -1.40555 0.00000 0.00000 -1.40555
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06678
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90542 *10**21 V / m**2
- V20 TOT/SRF= -1.16102 0.53933
- V22 TOT/SRF= 1.23510 -0.95281
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90542 0.00000 0.00000 1.90542 0.00000 0.00000
- 0.00000 -0.56479 0.00000 0.00000 -0.56479 0.00000
- 0.00000 0.00000 -1.34063 0.00000 0.00000 -1.34063
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40717
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77934 *10**21 V / m**2
- V20 TOT/SRF= -1.21832 0.48675
- V22 TOT/SRF= 2.07594 -0.88581
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77934 0.00000 0.00000 2.77934 0.00000 0.00000
- 0.00000 -1.37255 0.00000 0.00000 -1.37255 0.00000
- 0.00000 0.00000 -1.40679 0.00000 0.00000 -1.40679
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01232
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91619 *10**21 V / m**2
- V20 TOT/SRF= -1.30521 0.50417
- V22 TOT/SRF= 2.16263 -0.84689
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91619 0.00000 0.00000 2.91619 0.00000 0.00000
- 0.00000 -1.40907 0.00000 0.00000 -1.40907 0.00000
- 0.00000 0.00000 -1.50713 0.00000 0.00000 -1.50713
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03363
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66383 *10**21 V / m**2
- V20 TOT/SRF= -1.09787 0.50145
- V22 TOT/SRF= 2.02997 -0.86348
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66383 0.00000 0.00000 2.66383 0.00000 0.00000
- 0.00000 -1.39611 0.00000 0.00000 -1.39611 0.00000
- 0.00000 0.00000 -1.26772 0.00000 0.00000 -1.26772
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04820
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81683 *10**21 V / m**2
- V20 TOT/SRF= -1.22274 0.49599
- V22 TOT/SRF= 2.11088 -0.85694
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81683 0.00000 0.00000 2.81683 0.00000 0.00000
- 0.00000 -1.40493 0.00000 0.00000 -1.40493 0.00000
- 0.00000 0.00000 -1.41190 0.00000 0.00000 -1.41190
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00247
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90267 *10**21 V / m**2
- V20 TOT/SRF= -1.29116 0.48536
- V22 TOT/SRF= 2.15722 -0.85547
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90267 0.00000 0.00000 2.90267 0.00000 0.00000
- 0.00000 -1.41177 0.00000 0.00000 -1.41177 0.00000
- 0.00000 0.00000 -1.49090 0.00000 0.00000 -1.49090
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02726
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61300 *10**21 V / m**2
- V20 TOT/SRF= 2.26293 -1.00627
- V22 TOT/SRF= 0.02297 0.01016
- V22M TOT/SRF= -0.04273 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28353 -0.04273 0.00000 -1.25799 0.00000 0.00000
- -0.04273 -1.32947 0.00000 0.00000 -1.35502 0.00000
- 0.00000 0.00000 2.61300 0.00000 0.00000 2.61300
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5978 0.0000
- -0.5978 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03713
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38548 *10**21 V / m**2
- V20 TOT/SRF= 2.06589 -1.02354
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19274 0.00000 0.00000 -1.19274 0.00000 0.00000
- 0.00000 -1.19274 0.00000 0.00000 -1.19274 0.00000
- 0.00000 0.00000 2.38548 0.00000 0.00000 2.38548
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.754351729 0.000000000 0.000000000 -188.754351729
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.369309758 -52.793182016 -16.692525147 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.312761822 35.272306984 14.957676239 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.875415387 -4.400618680 -17.325271441 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.173638392 0.000000000 0.000000000 9.173638392
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.133220627 0.000000000 0.000000000 48.133220627
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.029531234 0.000000000 0.000000000 -4.029531234
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.308311822 0.000000000 0.000000000 -15.308311822
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.375675445 0.000000000 0.000000000 11.375675445
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.045118983 0.000000000 0.000000000 1.045118983
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.297862795 0.000000000 0.000000000 6.297862795
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.606302977 5.104247694 6.929293355 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708095E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708095E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903960E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903960E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907153E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907153E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866876E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866876E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894042E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894042E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146363E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146363E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892966E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892966E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884186E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884186E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912254E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912254E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889910E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889910E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887248E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887248E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955181E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955181E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977278E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977278E-03
-:DEN : DENSITY INTEGRAL = -1608.20545565 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69371 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83354 -2.69371 -1.13983 v5,v5c,v5x -0.00879 0.12968 -0.13847
-:VZERY:v0,v0c,v0x -0.17547 0.00000 -0.17547 v5,v5c,v5x -0.17547 0.00000 -0.17547
-:VZERX:v0,v0c,v0x -0.27556 -0.08304 -0.19253 v5,v5c,v5x -0.12065 0.04148 -0.16213
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642739 -1.6011474 -1.6011474 -1.5965152 -1.5965152
-:EIG00006: -1.5955017 -1.5630582 -1.4624831 -1.4616560 -1.4616560
-:EIG00011: -1.4551609 -1.4551609 -1.4313787 -1.3947825 -1.3947825
-:EIG00016: -1.3932431 -1.3868184 -1.3868184 -1.3284267 -1.2344186
-:EIG00021: -1.2327850 -1.2327850 -1.2292369 -1.2292369 -1.1866113
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-:EIG01196: 2.2447010 2.2448140 2.2448140 2.2489806 2.2489806
-
-:EIG01201: 2.2496411 2.2527997 2.2527997 2.2544269 2.2558225
-:EIG01206: 2.2558225 2.2566576 2.2577186 2.2603511 2.2603511
-:EIG01211: 2.2717767 2.2717767 2.2722400 2.2739928 2.2739928
-:EIG01216: 2.2749101 2.2930377 2.3049951 2.3049951 2.3065614
-:EIG01221: 2.3104447 2.3104447 2.3369929 2.3410549 2.3410549
-:EIG01226: 2.3436370 2.3436370 2.3443084 2.3465524 2.3485511
-:EIG01231: 2.3489668 2.3489668 2.3508243 2.3511768 2.3511768
-:EIG01236: 2.3547321 2.3560673 2.3560673 2.3566089 2.3566089
-:EIG01241: 2.3609862 2.3789328 2.3789328 2.3792752 2.3810391
-:EIG01246: 2.3810391 2.3866739 2.3946334 2.3948100 2.3948100
-
-:EIG01251: 2.3955879 2.3955879 2.3970572 2.3970572 2.3979502
-:EIG01256: 2.3985620 2.3985872 2.3992738 2.3992738 2.3997296
-:EIG01261: 2.3998017 2.3998017 2.4021718 2.4021718 2.4046052
-:EIG01266: 2.4046052 2.4099228 2.4099228 2.4100877 2.4127980
-:EIG01271: 2.4129826 2.4129826 2.4132995 2.4135194 2.4135194
-:EIG01276: 2.4143357 2.4161275 2.4161275 2.4162819 2.4177662
-:EIG01281: 2.4180080 2.4180080 2.4186362 2.4186362 2.4198739
-:EIG01286: 2.4198739 2.4203963 2.4208360 2.4208360 2.4216075
-:EIG01291: 2.4216075 2.4232884 2.4243999 2.4278220 2.4278220
-:EIG01296: 2.4315573 2.4360426 2.4399504 2.4403734 2.4403734
-
-:EIG01301: 2.4409334 2.4423055 2.4423055 2.4424913 2.4424913
-:EIG01306: 2.4432163 2.4432163 2.4450276 2.4510344 2.4510344
-:EIG01311: 2.4521126 2.4522540 2.4522540 2.4542692 2.4558087
-:EIG01316: 2.4558087 2.4607151 2.4620539 2.4620539 2.4620698
-:EIG01321: 2.4672533 2.4679323 2.4679323 2.4690034 2.4690034
-:EIG01326: 2.4696939 2.4713339 2.4713339 2.4726613 2.4729705
-:EIG01331: 2.4729705 2.4752007 2.4752007 2.4781381 2.4804835
-:EIG01336: 2.4830312 2.4830312 2.4839058 2.4889602 2.4906400
-:EIG01341: 2.4906400 2.4912389 2.4912389 2.4971703
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454892 -0.398944 2.00000000
-:BAN00090: 90 -0.437560 -0.396887 2.00000000
-:BAN00091: 91 -0.433548 -0.390950 2.00000000
-:BAN00092: 92 -0.395735 -0.369700 2.00000000
-:BAN00093: 93 -0.383147 -0.307570 2.00000000
-:BAN00094: 94 -0.382636 -0.307570 2.00000000
-:BAN00095: 95 -0.375959 -0.307263 2.00000000
-:BAN00096: 96 -0.340193 -0.299907 2.00000000
-:BAN00097: 97 -0.305817 -0.268444 2.00000000
-:BAN00098: 98 -0.221749 -0.204661 1.89903421
-:BAN00099: 99 -0.205174 -0.193414 0.10096579
-:BAN00100: 100 -0.197591 -0.193414 0.00000000
-:BAN00101: 101 -0.156409 -0.100092 0.00000000
-:BAN00102: 102 -0.099441 -0.071653 0.00000000
-:BAN00103: 103 -0.098580 -0.058629 0.00000000
-:BAN00104: 104 -0.090786 -0.043052 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2051308942
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.827983
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1747 1.1461 -0.6430 0.0208 -0.8144 0.0030 -0.8276
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45379 -5.10260 4.64880 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970084
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7360 0.0303 -0.7445 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53590 -0.50747 -2.55077 4.08665 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970603
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7287 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48443 -0.12203 -2.64785 4.13229 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981026
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21182 -0.19185 -2.30300 4.51482 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980958
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7223 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46468 -2.13428 -2.33041 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992255
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83873 -1.52016 -2.31857 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987346
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61783 -2.31748 -2.30035 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982037
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72888 -2.29376 -2.43514 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.983004
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49733 -2.31456 -2.18277 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983669
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62954 -2.30993 -2.31959 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71156 -2.32204 -2.38951 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984894
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7525 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21604 -0.05205 -2.23972 4.45576 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986238
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.244857 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.881208210
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.145163413 0.000000000 0.000000000 163.145163413
-
-:1S 001: 1S -19.801504787 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.228483065 2.269164142 21.106856406 0.000000000
-
-:1S 002: 1S -19.739709047 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.507354411 -35.259331251 -4.189484099 0.000000000
-
-:1S 003: 1S -19.734680297 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.705709036 -0.959711785 13.672066906 0.000000000
-
-:1S 004: 1S -19.721550000 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.162275724 0.000000000 0.000000000 -5.162275724
-
-:1S 005: 1S -19.719937197 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.637992546 0.000000000 0.000000000 -13.637992546
-
-:1S 006: 1S -19.705268874 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.346441430 0.000000000 0.000000000 1.346441430
-
-:1S 007: 1S -19.720636618 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.285808584 0.000000000 0.000000000 6.285808584
-
-:1S 008: 1S -19.714733873 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.564231628 0.000000000 0.000000000 -6.564231628
-
-:1S 009: 1S -19.718075035 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.344039233 0.000000000 0.000000000 -0.344039233
-
-:1S 010: 1S -19.718109305 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.474696921 0.000000000 0.000000000 -4.474696921
-
-:1S 011: 1S -19.711761227 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.280301466 -3.252734381 -4.159483455 0.000000000
-
-:1S 012: 1S -19.710600982 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700884694 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778085 0.000000 122.811087 127.589172
-:RTO002: 2 4.611224 0.000000 122.765192 127.376416
-:RTO003: 3 4.610195 0.000000 122.763706 127.373900
-:RTO004: 4 4.607475 0.000000 122.759055 127.366530
-:RTO005: 5 4.605651 0.000000 122.758805 127.364457
-:RTO006: 6 4.606462 0.000000 122.752327 127.358788
-:RTO007: 7 4.610182 0.000000 122.755739 127.365921
-:RTO008: 8 4.610606 0.000000 122.758579 127.369185
-:RTO009: 9 4.604275 0.000000 122.757805 127.362079
-:RTO010: 10 4.607983 0.000000 122.757673 127.365656
-:RTO011: 11 4.610081 0.000000 122.758185 127.368267
-:RTO012: 12 4.601886 0.000000 122.756929 127.358815
-:RTO013: 13 4.590486 0.000000 122.756838 127.347324
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4143578
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8277427
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698392
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703583
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807810
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807126
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9920080
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9870997
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817892
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827587
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834218
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824212
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846473
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859917
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4339168
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216958
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692947
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704377
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808077
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813019
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928144
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872359
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819344
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834313
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835580
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825579
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853779
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869871
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072813
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006494
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001728
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000611
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007099
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009686
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001594
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001678
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008043
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001580
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001580
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008727
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011890
-
-:DIS : CHARGE DISTANCE ( 0.0072813 for atom 1 spin 1) 0.0008765
-:BIG check (qbig,qrms,qtot) 0.243D-02 0.133D-02 0.876D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 22 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70135 DISTAN 1.101E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33950 DISTAN 3.753E-02 %
- Step History
- 1 1.3853E-01 5.7192E-01 5.7277E-02 1.0000E+00
- 2 1.4661E-01 9.0357E-01 3.6116E-02 1.0000E+00
- 3 1.5807E-01 1.1124E+00 3.3059E-02 1.0000E+00
- 4 1.5548E-01 9.6394E-01 1.6271E-02 1.0000E+00
- 5 1.5691E-01 9.7029E-01 1.3758E-02 1.0000E+00
- 6 1.5943E-01 9.7721E-01 1.3954E-02 1.0000E+00
- 7 1.6327E-01 1.0452E+00 7.2854E-03 1.0000E+00
- 8 1.6085E-01 1.0452E+00 3.0727E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 14
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.205945E+00 0.000000E+00 2.813156E-02 7.099300E+00 9.206071E+00 0.000000E+00
- 2 3.837510E-01 0.000000E+00 2.142528E-02 6.945548E-01 1.140404E+00 0.000000E+00
- 3 3.060517E-02 0.000000E+00 -6.390870E-05 1.322038E-01 1.922963E-01 0.000000E+00
- 4 1.224506E-02 0.000000E+00 6.995078E-01 5.256567E-02 7.701648E-02 0.000000E+00
- 5 2.667413E-03 0.000000E+00 6.783943E-01 1.954707E-02 1.822558E-02 0.000000E+00
- 6 2.848163E-06 0.000000E+00 5.391541E-01 1.459662E-03 6.425879E-04 1.542205E-04
- 7 2.891790E-05 0.000000E+00 6.422566E-03 3.631980E-04 6.425879E-04 -1.542205E-04
- 8 6.021394E-05 0.000000E+00 6.623342E-01 5.492598E-06 7.072832E-06 0.000000E+00
-
-:INFO : <Y>/<S> 0.192D+01 0.322D+01
-:INFO : Ratio Explained 3.928E-06
-Expected diagonalization 1.1250E-05 2.5000E-04
-:INFO : Singular value 9.445E+00 Weight 1.000E+00 Projections 6.803E-03 -2.612E-02
-:INFO : Singular value 1.136E+00 Weight 1.000E+00 Projections 2.493E-03 -8.416E-03
-:INFO : Singular value 1.910E-01 Weight 1.000E+00 Projections 3.248E-02 -1.739E-02
-:INFO : Singular value 7.710E-02 Weight 1.000E+00 Projections -1.287E-03 6.308E-03
-:INFO : Singular value 1.806E-02 Weight 9.998E-01 Projections -1.886E-04 -8.785E-03
-:INFO : Singular value 7.911E-04 Weight 9.092E-01 Projections -5.472E-04 -2.770E-02
-:INFO : Singular value 5.487E-04 Weight 8.281E-01 Projections 2.890E-02 -2.273E-03
-:INFO : Singular value 7.061E-06 Weight 7.971E-04 Projections 2.513E-04 -6.509E-05
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 172.40 4.858E-01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.74 3.531E+01
-:INFOA : Angle MSEC to MSR1 Cauchy -0.99
-:INFO : Bounds 0.161D+00 0.200D+00 0.481D+02 0.161D+00
-:DIRM : MEMORY 8/8 RESCALE 9.73 RED 0.993 PRED 0.003 NEXT 0.003 COND 1.18E+00
-:INFOA : Angle MSEC to MSR1 Full 4.13
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 7.288E-04 |PRATT|= 5.038E-02 ANGLE= 32.4 DEGREES
-:DIRQ : |MSR1|= 7.538E-04 |PRATT|= 5.044E-02 ANGLE= 30.7 DEGREES
-:DIR : |MSR1|= 1.049E-03 |PRATT|= 7.129E-02 ANGLE= 31.6 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.161 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4338005
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217226
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693022
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704394
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808105
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9812988
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928103
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872381
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819385
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834259
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835602
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825596
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853736
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869829
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707866
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.609 0.000 0.000 -25.609 partial forces
-:FOR002: 2.ATOM 50.716 -50.524 4.414 0.000 partial forces
-:FOR003: 3.ATOM 10.768 0.013 10.768 0.000 partial forces
-:FOR004: 4.ATOM 6.487 -5.360 -3.653 0.000 partial forces
-:FOR005: 5.ATOM 4.011 0.000 0.000 4.011 partial forces
-:FOR006: 6.ATOM 34.495 0.000 0.000 34.495 partial forces
-:FOR007: 7.ATOM 2.683 0.000 0.000 -2.683 partial forces
-:FOR008: 8.ATOM 9.023 0.000 0.000 -9.023 partial forces
-:FOR009: 9.ATOM 4.811 0.000 0.000 4.811 partial forces
-:FOR010: 10.ATOM 0.701 0.000 0.000 0.701 partial forces
-:FOR011: 11.ATOM 1.823 0.000 0.000 1.823 partial forces
-:FOR012: 12.ATOM 3.332 1.852 2.770 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.805 22.178 0.000 partial forces
-:FCA002: 2.ATOM -50.524 4.414 0.000 partial forces
-:FCA003: 3.ATOM 0.013 10.768 0.000 partial forces
-:FCA004: 4.ATOM -5.360 -3.653 0.000 partial forces
-:FCA005: 5.ATOM 2.006 3.474 0.000 partial forces
-:FCA006: 6.ATOM 17.248 29.874 0.000 partial forces
-:FCA007: 7.ATOM -2.683 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.511 -7.814 0.000 partial forces
-:FCA009: 9.ATOM 4.811 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.351 0.607 0.000 partial forces
-:FCA011: 11.ATOM 1.823 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.852 2.770 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.785471768 14.785471768 0.000000000 partial forces
-:FGL002: 2.ATOM -58.340110640 -24.755724061 0.000000000 partial forces
-:FGL003: 3.ATOM 0.014983086 10.775683683 0.000000000 partial forces
-:FGL004: 4.ATOM -6.189576474 -6.747992772 0.000000000 partial forces
-:FGL005: 5.ATOM 2.315961316 4.631922632 0.000000000 partial forces
-:FGL006: 6.ATOM 19.915829218 39.831658437 0.000000000 partial forces
-:FGL007: 7.ATOM -3.098165241 -1.549082621 0.000000000 partial forces
-:FGL008: 8.ATOM -5.209144673 -10.418289346 0.000000000 partial forces
-:FGL009: 9.ATOM 5.555776766 2.777888383 0.000000000 partial forces
-:FGL010: 10.ATOM 0.404768582 0.809537165 0.000000000 partial forces
-:FGL011: 11.ATOM 2.105210616 1.052605308 0.000000000 partial forces
-:FGL012: 12.ATOM 2.137943419 3.838781610 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE024: 24. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11496E+01
-:EFG001: EFG = 4.75482 *10**21 V / m**2
- V20 TOT/SRF= 4.11780 0.19337
- V22 TOT/SRF= 1.25818 -1.00275
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11923 0.00000 0.00000 -1.11923 0.00000 0.00000
- 0.00000 -3.63559 0.00000 0.00000 -3.63559 0.00000
- 0.00000 0.00000 4.75482 0.00000 0.00000 4.75482
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52922
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22325 *10**21 V / m**2
- V20 TOT/SRF= 1.92539 -1.05260
- V22 TOT/SRF= 0.36904 -0.09772
- V22M TOT/SRF= -0.54384 -0.04463
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74259 -0.54384 0.00000 -0.45439 0.00000 0.00000
- -0.54384 -1.48066 0.00000 0.00000 -1.76886 0.00000
- 0.00000 0.00000 2.22325 0.00000 0.00000 2.22325
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5299 0.0000
- -0.5299 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59124
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31181 *10**21 V / m**2
- V20 TOT/SRF= 2.00209 -1.00565
- V22 TOT/SRF= 0.54307 -0.00451
- V22M TOT/SRF= -0.09183 0.02149
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61283 -0.09183 0.00000 -0.60513 0.00000 0.00000
- -0.09183 -1.69898 0.00000 0.00000 -1.70669 0.00000
- 0.00000 0.00000 2.31181 0.00000 0.00000 2.31181
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47649
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70012 *10**21 V / m**2
- V20 TOT/SRF= 2.33838 -0.99699
- V22 TOT/SRF= 0.03096 -0.01046
- V22M TOT/SRF= -0.18107 -0.00027
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31910 -0.18107 0.00000 -1.16636 0.00000 0.00000
- -0.18107 -1.38102 0.00000 0.00000 -1.53376 0.00000
- 0.00000 0.00000 2.70012 0.00000 0.00000 2.70012
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8435 0.0000
- -0.8435 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13607
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63554 *10**21 V / m**2
- V20 TOT/SRF= -1.21738 0.50198
- V22 TOT/SRF= 1.93268 -0.86199
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63554 0.00000 0.00000 2.63554 0.00000 0.00000
- 0.00000 -1.22983 0.00000 0.00000 -1.22983 0.00000
- 0.00000 0.00000 -1.40571 0.00000 0.00000 -1.40571
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06674
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90641 *10**21 V / m**2
- V20 TOT/SRF= -1.16119 0.53930
- V22 TOT/SRF= 1.23599 -0.95271
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90641 0.00000 0.00000 1.90641 0.00000 0.00000
- 0.00000 -0.56557 0.00000 0.00000 -0.56557 0.00000
- 0.00000 0.00000 -1.34083 0.00000 0.00000 -1.34083
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40666
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77929 *10**21 V / m**2
- V20 TOT/SRF= -1.21824 0.48676
- V22 TOT/SRF= 2.07594 -0.88581
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77929 0.00000 0.00000 2.77929 0.00000 0.00000
- 0.00000 -1.37258 0.00000 0.00000 -1.37258 0.00000
- 0.00000 0.00000 -1.40671 0.00000 0.00000 -1.40671
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01228
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91618 *10**21 V / m**2
- V20 TOT/SRF= -1.30527 0.50416
- V22 TOT/SRF= 2.16258 -0.84689
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91618 0.00000 0.00000 2.91618 0.00000 0.00000
- 0.00000 -1.40898 0.00000 0.00000 -1.40898 0.00000
- 0.00000 0.00000 -1.50719 0.00000 0.00000 -1.50719
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03368
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66430 *10**21 V / m**2
- V20 TOT/SRF= -1.09813 0.50142
- V22 TOT/SRF= 2.03030 -0.86344
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66430 0.00000 0.00000 2.66430 0.00000 0.00000
- 0.00000 -1.39629 0.00000 0.00000 -1.39629 0.00000
- 0.00000 0.00000 -1.26801 0.00000 0.00000 -1.26801
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04815
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81673 *10**21 V / m**2
- V20 TOT/SRF= -1.22269 0.49599
- V22 TOT/SRF= 2.11080 -0.85695
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81673 0.00000 0.00000 2.81673 0.00000 0.00000
- 0.00000 -1.40488 0.00000 0.00000 -1.40488 0.00000
- 0.00000 0.00000 -1.41184 0.00000 0.00000 -1.41184
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00247
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90264 *10**21 V / m**2
- V20 TOT/SRF= -1.29112 0.48536
- V22 TOT/SRF= 2.15721 -0.85547
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90264 0.00000 0.00000 2.90264 0.00000 0.00000
- 0.00000 -1.41179 0.00000 0.00000 -1.41179 0.00000
- 0.00000 0.00000 -1.49085 0.00000 0.00000 -1.49085
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02724
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61335 *10**21 V / m**2
- V20 TOT/SRF= 2.26323 -1.00623
- V22 TOT/SRF= 0.02295 0.01016
- V22M TOT/SRF= -0.04270 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28373 -0.04270 0.00000 -1.25820 0.00000 0.00000
- -0.04270 -1.32962 0.00000 0.00000 -1.35515 0.00000
- 0.00000 0.00000 2.61335 0.00000 0.00000 2.61335
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5978 0.0000
- -0.5978 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03709
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38585 *10**21 V / m**2
- V20 TOT/SRF= 2.06621 -1.02351
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19292 0.00000 0.00000 -1.19292 0.00000 0.00000
- 0.00000 -1.19292 0.00000 0.00000 -1.19292 0.00000
- 0.00000 0.00000 2.38585 0.00000 0.00000 2.38585
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.477025592 0.000000000 0.000000000 -188.477025592
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.302200784 -52.751244166 -16.602398938 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.248975265 35.208487494 14.944782275 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.851832702 -4.393287853 -17.302801873 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.154067207 0.000000000 0.000000000 9.154067207
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.122201303 0.000000000 0.000000000 48.122201303
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.032327147 0.000000000 0.000000000 -4.032327147
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.337365891 0.000000000 0.000000000 -15.337365891
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.361991465 0.000000000 0.000000000 11.361991465
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.045906480 0.000000000 0.000000000 1.045906480
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.286512358 0.000000000 0.000000000 6.286512358
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.601034635 5.096175974 6.928693039 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708360E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708360E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904258E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904258E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907054E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907054E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866881E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866881E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893994E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893994E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146282E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146282E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893013E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893013E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884238E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884238E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912218E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912218E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889930E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889930E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887253E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887253E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955161E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955161E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977234E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977234E-03
-:DEN : DENSITY INTEGRAL = -1608.20823030 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69369 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83352 -2.69369 -1.13983 v5,v5c,v5x -0.00886 0.12968 -0.13854
-:VZERY:v0,v0c,v0x -0.17546 0.00000 -0.17546 v5,v5c,v5x -0.17546 0.00000 -0.17546
-:VZERX:v0,v0c,v0x -0.27552 -0.08304 -0.19248 v5,v5c,v5x -0.12048 0.04148 -0.16196
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642704 -1.6011380 -1.6011380 -1.5965109 -1.5965109
-:EIG00006: -1.5955079 -1.5630388 -1.4624754 -1.4616497 -1.4616497
-:EIG00011: -1.4551535 -1.4551535 -1.4313778 -1.3947730 -1.3947730
-:EIG00016: -1.3932403 -1.3868099 -1.3868099 -1.3284098 -1.2344065
-:EIG00021: -1.2327822 -1.2327822 -1.2292263 -1.2292263 -1.1866066
-:EIG00026: -1.1573258 -1.1571036 -1.1571036 -1.1370894 -1.1370894
-:EIG00031: -1.0990461 -1.0580140 -1.0569474 -1.0569474 -1.0364529
-:EIG00036: -1.0364529 -0.9591584 -0.8804869 -0.8804869 -0.8804195
-:EIG00041: -0.8739376 -0.8739376 -0.8673618 -0.8658338 -0.8631905
-:EIG00046: -0.8631905 -0.8283133 -0.8283133 -0.7741849 -0.7624611
-
-:EIG00051: -0.7586979 -0.7568527 -0.7568527 -0.7294258 -0.7294258
-:EIG00056: -0.7132258 -0.6844041 -0.6844041 -0.6806251 -0.6806251
-:EIG00061: -0.6804080 -0.6698400 -0.6688469 -0.6688469 -0.6653728
-:EIG00066: -0.6653728 -0.6652920 -0.6650285 -0.6626071 -0.6626071
-:EIG00071: -0.6467385 -0.5840121 -0.5840121 -0.5426999 -0.5360916
-:EIG00076: -0.5360916 -0.5323442 -0.5256667 -0.5245076 -0.5245076
-:EIG00081: -0.5217594 -0.5217594 -0.5117550 -0.4979022 -0.4566837
-:EIG00086: -0.4566837 -0.4563104 -0.4548855 -0.4548855 -0.4335430
-:EIG00091: -0.4335430 -0.3957239 -0.3075665 -0.3075665 -0.3072557
-:EIG00096: -0.3058102 -0.3058102 -0.2210541 -0.1933313 -0.1933313
-
-:EIG00101: -0.1000859 -0.0985791 -0.0985791 -0.0907762 -0.0907762
-:EIG00106: -0.0374294 0.0420651 0.0420651 0.0468445 0.0489852
-:EIG00111: 0.0525069 0.0525069 0.1020082 0.1090183 0.1093592
-:EIG00116: 0.1411240 0.1411407 0.1411407 0.1441393 0.1441393
-:EIG00121: 0.1535321 0.1722758 0.1792924 0.1792924 0.1855649
-:EIG00126: 0.1855649 0.1887557 0.1978214 0.1984563 0.1984563
-:EIG00131: 0.2001844 0.2001844 0.2012581 0.2041406 0.2064690
-:EIG00136: 0.2064690 0.2067522 0.2067522 0.2087820 0.2133981
-:EIG00141: 0.2822156 0.2828745 0.2846344 0.2846344 0.2851110
-:EIG00146: 0.2851110 0.3069842 0.3078353 0.3078353 0.3099547
-
-:EIG00151: 0.3099547 0.3130537 0.3251687 0.3307961 0.3313987
-:EIG00156: 0.3313987 0.3332622 0.3332622 0.3383382 0.3393340
-:EIG00161: 0.3393340 0.3402225 0.3431277 0.3466031 0.3466031
-:EIG00166: 0.3669672 0.3871861 0.3893768 0.3893768 0.3894272
-:EIG00171: 0.3897807 0.3897807 0.3928611 0.3995983 0.3995983
-:EIG00176: 0.4007722 0.4007722 0.4012395 0.4023269 0.4059453
-:EIG00181: 0.4059453 0.4064953 0.4100380 0.4100380 0.4247982
-:EIG00186: 0.4263437 0.4263437 0.4281510 0.4281510 0.4285895
-:EIG00191: 0.4338372 0.4338372 0.4344401 0.4344401 0.4348231
-:EIG00196: 0.4389539 0.4420025 0.4501342 0.4501342 0.4618752
-
-:EIG00201: 0.4618752 0.4654822 0.4654822 0.4656263 0.4732299
-:EIG00206: 0.4732299 0.4739889 0.4739889 0.4744127 0.4745025
-:EIG00211: 0.4814685 0.4826357 0.4826357 0.4850531 0.4850531
-:EIG00216: 0.4875771 0.4876580 0.4876580 0.4880769 0.4880769
-:EIG00221: 0.4883935 0.4886210 0.4959616 0.4973745 0.4973745
-:EIG00226: 0.4988923 0.4988923 0.4992065 0.5006014 0.5006014
-:EIG00231: 0.5018329 0.5023404 0.5023404 0.5063215 0.5572636
-:EIG00236: 0.5692958 0.5714428 0.5714428 0.5716504 0.5722227
-:EIG00241: 0.5722227 0.5939383 0.5969733 0.5973067 0.5973067
-:EIG00246: 0.5987714 0.5987714 0.5997590 0.6014218 0.6014218
-
-:EIG00251: 0.6051874 0.6051874 0.6056506 0.6067419 0.6070765
-:EIG00256: 0.6185057 0.6185057 0.6191113 0.6193450 0.6193450
-:EIG00261: 0.6193662 0.6242197 0.6264974 0.6264974 0.6307676
-:EIG00266: 0.6312088 0.6312088 0.6325486 0.6358320 0.6358320
-:EIG00271: 0.6463520 0.6473730 0.6473730 0.6508858 0.6508858
-:EIG00276: 0.6512247 0.6522781 0.6522781 0.6664412 0.6747604
-:EIG00281: 0.6747604 0.6752239 0.6752239 0.6758304 0.6759123
-:EIG00286: 0.6818804 0.6870611 0.6870611 0.6882130 0.6882130
-:EIG00291: 0.6890409 0.6895783 0.6895783 0.6921096 0.6935064
-:EIG00296: 0.6935064 0.6957025 0.7000778 0.7002181 0.7007737
-
-:EIG00301: 0.7012367 0.7012367 0.7022393 0.7022393 0.7060832
-:EIG00306: 0.7123965 0.7132713 0.7132713 0.7143664 0.7143664
-:EIG00311: 0.7144555 0.7173358 0.7173358 0.7176710 0.7181212
-:EIG00316: 0.7181212 0.7185496 0.7185496 0.7247270 0.7670245
-:EIG00321: 0.7678121 0.7678121 0.7686572 0.7691331 0.7691331
-:EIG00326: 0.7748137 0.7751821 0.7768831 0.7768831 0.7781559
-:EIG00331: 0.7781559 0.7784995 0.7850560 0.7869724 0.7877124
-:EIG00336: 0.7877124 0.7878059 0.7878059 0.7886062 0.7886062
-:EIG00341: 0.7888501 0.7894197 0.7894780 0.7894780 0.7999295
-:EIG00346: 0.8077487 0.8081709 0.8081709 0.8086910 0.8086910
-
-:EIG00351: 0.8097436 0.8097436 0.8100816 0.8102580 0.8115524
-:EIG00356: 0.8115524 0.8146675 0.8146675 0.8366759 0.8550540
-:EIG00361: 0.8588234 0.8588234 0.8626567 0.8626567 0.8631864
-:EIG00366: 0.8633646 0.8634733 0.8634733 0.8650413 0.8650413
-:EIG00371: 0.8691096 0.8691096 0.8694028 0.8719428 0.8758255
-:EIG00376: 0.8758255 0.8768540 0.8768540 0.8778911 0.8779334
-:EIG00381: 0.8782423 0.8800981 0.8805753 0.8805753 0.8822723
-:EIG00386: 0.8825594 0.8825594 0.9019959 0.9019959 0.9027185
-:EIG00391: 0.9027185 0.9030799 0.9030799 0.9036999 0.9039045
-:EIG00396: 0.9045632 0.9052678 0.9052678 0.9075389 0.9077624
-
-:EIG00401: 0.9088118 0.9088118 0.9109581 0.9109581 0.9115489
-:EIG00406: 0.9208900 0.9208900 0.9224455 0.9276842 0.9276842
-:EIG00411: 0.9285561 0.9290846 0.9290846 0.9513671 0.9575360
-:EIG00416: 0.9575360 0.9583381 0.9583779 0.9587402 0.9587402
-:EIG00421: 0.9604039 0.9604039 0.9631619 0.9699429 0.9699429
-:EIG00426: 0.9801579 0.9803714 0.9803714 0.9809931 0.9832826
-:EIG00431: 0.9832826 0.9936523 0.9954147 0.9962815 0.9962815
-:EIG00436: 0.9964080 0.9974800 0.9974800 0.9980239 0.9995039
-:EIG00441: 0.9995039 1.0017637 1.0017637 1.0039441 1.0114014
-:EIG00446: 1.0114014 1.0115387 1.0134124 1.0134124 1.0163571
-
-:EIG00451: 1.0221307 1.0221307 1.0240065 1.0271229 1.0327157
-:EIG00456: 1.0327157 1.0333322 1.0333322 1.0352662 1.0352662
-:EIG00461: 1.0357731 1.0373097 1.0373786 1.0411975 1.0411975
-:EIG00466: 1.0465676 1.0465676 1.0497678 1.0579612 1.0609898
-:EIG00471: 1.0611485 1.0611485 1.0623428 1.0623428 1.0643299
-:EIG00476: 1.0643385 1.0643385 1.0713459 1.0713459 1.0804531
-:EIG00481: 1.0975620 1.1297986 1.1298511 1.1298511 1.1340068
-:EIG00486: 1.1340068 1.1493898 1.1527008 1.1527008 1.1557756
-:EIG00491: 1.1563474 1.1563474 1.1572897 1.1585635 1.1585635
-:EIG00496: 1.1594361 1.1594361 1.1664478 1.1755934 1.1822074
-
-:EIG00501: 1.1840932 1.1840932 1.1846827 1.1849448 1.1849448
-:EIG00506: 1.1888031 1.1937173 1.1997224 1.1997224 1.2016304
-:EIG00511: 1.2040813 1.2040813 1.2081407 1.2081407 1.2093119
-:EIG00516: 1.2093119 1.2094761 1.2119307 1.2124404 1.2132756
-:EIG00521: 1.2132756 1.2146649 1.2146850 1.2146850 1.2151041
-:EIG00526: 1.2151041 1.2165341 1.2165341 1.2185927 1.2231732
-:EIG00531: 1.2231732 1.2237247 1.2239246 1.2272756 1.2273773
-:EIG00536: 1.2273773 1.2286518 1.2286518 1.2311594 1.2378400
-:EIG00541: 1.2378400 1.2392050 1.2403848 1.2403848 1.2403869
-:EIG00546: 1.2405274 1.2410871 1.2410871 1.2412607 1.2412607
-
-:EIG00551: 1.2416790 1.2431987 1.2434103 1.2434103 1.2508936
-:EIG00556: 1.2508936 1.2546268 1.2591020 1.2714143 1.2714143
-:EIG00561: 1.2730108 1.2739995 1.2739995 1.2776423 1.2779681
-:EIG00566: 1.2779681 1.2799420 1.2808409 1.2808409 1.2821805
-:EIG00571: 1.2952070 1.2958975 1.2978665 1.2978665 1.2999211
-:EIG00576: 1.2999211 1.3016605 1.3016605 1.3040260 1.3155080
-:EIG00581: 1.3159922 1.3159922 1.3171041 1.3197302 1.3197302
-:EIG00586: 1.3226410 1.3226410 1.3243001 1.3243001 1.3250206
-:EIG00591: 1.3262924 1.3271048 1.3271048 1.3311975 1.3341361
-:EIG00596: 1.3362053 1.3362053 1.3481043 1.3481949 1.3482132
-
-:EIG00601: 1.3482132 1.3488677 1.3488677 1.3497361 1.3497361
-:EIG00606: 1.3501838 1.3501838 1.3509277 1.3509277 1.3513739
-:EIG00611: 1.3584594 1.3584594 1.3590382 1.3607790 1.3622868
-:EIG00616: 1.3622868 1.3632288 1.3645479 1.3708465 1.3708465
-:EIG00621: 1.3711258 1.3720512 1.3720512 1.3733177 1.3733177
-:EIG00626: 1.3742281 1.3759961 1.3759961 1.3763658 1.3768771
-:EIG00631: 1.3784053 1.3784053 1.3793571 1.3818771 1.3819974
-:EIG00636: 1.3819974 1.3841026 1.3841026 1.3846968 1.3847844
-:EIG00641: 1.3847844 1.3848465 1.3848465 1.3850659 1.3906538
-:EIG00646: 1.3963837 1.3963837 1.3969944 1.4167093 1.4171461
-
-:EIG00651: 1.4171461 1.4173918 1.4200972 1.4264743 1.4264743
-:EIG00656: 1.4273864 1.4273864 1.4320732 1.4320732 1.4327436
-:EIG00661: 1.4346557 1.4346557 1.4352968 1.4352968 1.4356984
-:EIG00666: 1.4369869 1.4374768 1.4422559 1.4445107 1.4445107
-:EIG00671: 1.4475741 1.4510019 1.4510019 1.4516599 1.4516599
-:EIG00676: 1.4527911 1.4530999 1.4530999 1.4618739 1.4618739
-:EIG00681: 1.4629931 1.4651453 1.4697327 1.4697327 1.4719846
-:EIG00686: 1.4736164 1.4736164 1.4739629 1.4739629 1.4742816
-:EIG00691: 1.4754496 1.4801116 1.4801116 1.4807585 1.4901647
-:EIG00696: 1.4905112 1.4905112 1.4925554 1.4925554 1.4963488
-
-:EIG00701: 1.4963488 1.4964607 1.4987056 1.5022393 1.5022393
-:EIG00706: 1.5042032 1.5042032 1.5045221 1.5051340 1.5057019
-:EIG00711: 1.5057019 1.5067762 1.5067762 1.5067788 1.5072065
-:EIG00716: 1.5072065 1.5073300 1.5246254 1.5246254 1.5257590
-:EIG00721: 1.5263379 1.5263508 1.5263508 1.5277429 1.5277429
-:EIG00726: 1.5303817 1.5416296 1.5416296 1.5427153 1.5474167
-:EIG00731: 1.5551409 1.5551409 1.5554189 1.5568974 1.5568974
-:EIG00736: 1.5582732 1.5592948 1.5692810 1.5692810 1.5725592
-:EIG00741: 1.5725592 1.5748536 1.5748536 1.5762168 1.5769467
-:EIG00746: 1.5769467 1.5771480 1.5776184 1.5776184 1.5776244
-
-:EIG00751: 1.5820080 1.5831430 1.5846140 1.5846265 1.5846265
-:EIG00756: 1.5860965 1.5860965 1.5887326 1.5967692 1.6007146
-:EIG00761: 1.6007146 1.6037438 1.6037438 1.6040801 1.6051565
-:EIG00766: 1.6051565 1.6051763 1.6066299 1.6091949 1.6091949
-:EIG00771: 1.6098337 1.6098337 1.6107912 1.6168046 1.6183833
-:EIG00776: 1.6183833 1.6292305 1.6348806 1.6348806 1.6394738
-:EIG00781: 1.6394738 1.6400136 1.6403291 1.6424497 1.6424497
-:EIG00786: 1.6482303 1.6482303 1.6483593 1.6490793 1.6505485
-:EIG00791: 1.6505485 1.6512836 1.6516018 1.6516018 1.6528635
-:EIG00796: 1.6533909 1.6533909 1.6538741 1.6538741 1.6553021
-
-:EIG00801: 1.6592339 1.6600532 1.6600532 1.6615387 1.6615387
-:EIG00806: 1.6624230 1.6626539 1.6626539 1.6630442 1.6640609
-:EIG00811: 1.6640609 1.6648175 1.6648530 1.6648530 1.6679745
-:EIG00816: 1.6718895 1.6767625 1.6767625 1.6790824 1.6924195
-:EIG00821: 1.6970011 1.6977078 1.6977078 1.6980692 1.6980692
-:EIG00826: 1.6992455 1.6992455 1.7017413 1.7017413 1.7033053
-:EIG00831: 1.7048486 1.7240994 1.7255944 1.7255944 1.7259547
-:EIG00836: 1.7259547 1.7298011 1.7388780 1.7555011 1.7555011
-:EIG00841: 1.7556201 1.7563087 1.7563087 1.7578095 1.7578095
-:EIG00846: 1.7582106 1.7596380 1.7596380 1.7606164 1.7606164
-
-:EIG00851: 1.7611104 1.7636891 1.7686623 1.7686623 1.7707221
-:EIG00856: 1.7716594 1.7716594 1.7745660 1.7760571 1.7760571
-:EIG00861: 1.7810631 1.7862540 1.7867275 1.7870655 1.7870655
-:EIG00866: 1.7870780 1.7870780 1.7880810 1.7888182 1.7888182
-:EIG00871: 1.7889468 1.7889468 1.7892590 1.7904270 1.7904270
-:EIG00876: 1.7943218 1.7943218 1.7952741 1.7952741 1.7967100
-:EIG00881: 1.7973303 1.8006772 1.8015848 1.8015848 1.8075693
-:EIG00886: 1.8121798 1.8288507 1.8289763 1.8289763 1.8296950
-:EIG00891: 1.8296950 1.8331811 1.8372038 1.8372038 1.8378245
-:EIG00896: 1.8392726 1.8392726 1.8448261 1.8448261 1.8454918
-
-:EIG00901: 1.8490818 1.8527397 1.8527397 1.8585755 1.8623810
-:EIG00906: 1.8623810 1.8682023 1.8682023 1.8709647 1.8716365
-:EIG00911: 1.8716440 1.8716440 1.8728046 1.8728046 1.8815177
-:EIG00916: 1.8866643 1.8866643 1.8893855 1.8895249 1.8895249
-:EIG00921: 1.8938707 1.8961198 1.8961198 1.9015929 1.9015929
-:EIG00926: 1.9029749 1.9038013 1.9038873 1.9038873 1.9040598
-:EIG00931: 1.9040598 1.9055043 1.9066022 1.9110528 1.9112617
-:EIG00936: 1.9112617 1.9215847 1.9215847 1.9242163 1.9250327
-:EIG00941: 1.9251126 1.9251126 1.9255999 1.9255999 1.9280060
-:EIG00946: 1.9280060 1.9286264 1.9313134 1.9395469 1.9395469
-
-:EIG00951: 1.9396161 1.9409523 1.9409523 1.9446529 1.9446529
-:EIG00956: 1.9460263 1.9472591 1.9472591 1.9474289 1.9490117
-:EIG00961: 1.9528481 1.9528481 1.9537033 1.9539456 1.9539456
-:EIG00966: 1.9561756 1.9562309 1.9562309 1.9574652 1.9576419
-:EIG00971: 1.9577772 1.9577772 1.9609673 1.9625036 1.9636574
-:EIG00976: 1.9636574 1.9655298 1.9658523 1.9658523 1.9678255
-:EIG00981: 1.9682850 1.9682850 1.9696955 1.9701213 1.9701213
-:EIG00986: 1.9706158 1.9713073 1.9713073 1.9741866 1.9741866
-:EIG00991: 1.9747293 1.9747293 1.9766107 1.9766107 1.9766492
-:EIG00996: 1.9816001 1.9819466 1.9888974 1.9888974 1.9921215
-
-:EIG01001: 1.9962695 1.9962695 1.9978894 1.9978894 2.0089850
-:EIG01006: 2.0089850 2.0091914 2.0093183 2.0184408 2.0218750
-:EIG01011: 2.0218750 2.0224798 2.0225132 2.0231139 2.0231139
-:EIG01016: 2.0237848 2.0247129 2.0247129 2.0264381 2.0264381
-:EIG01021: 2.0350992 2.0452470 2.0452470 2.0466423 2.0476095
-:EIG01026: 2.0477179 2.0477179 2.0481278 2.0486412 2.0487020
-:EIG01031: 2.0487020 2.0507689 2.0507689 2.0516319 2.0530191
-:EIG01036: 2.0530191 2.0546155 2.0546155 2.0587567 2.0587567
-:EIG01041: 2.0588948 2.0612740 2.0613309 2.0613309 2.0625933
-:EIG01046: 2.0625933 2.0644467 2.0650206 2.0650400 2.0650400
-
-:EIG01051: 2.0715277 2.0724871 2.0724871 2.0739551 2.0742658
-:EIG01056: 2.0742658 2.0922493 2.0935822 2.0935822 2.0970829
-:EIG01061: 2.0993741 2.0993741 2.1067756 2.1085325 2.1085325
-:EIG01066: 2.1093516 2.1102325 2.1102325 2.1104260 2.1111390
-:EIG01071: 2.1117155 2.1117155 2.1158588 2.1158588 2.1166404
-:EIG01076: 2.1171204 2.1171204 2.1174994 2.1174994 2.1181538
-:EIG01081: 2.1215304 2.1219006 2.1219006 2.1229208 2.1229208
-:EIG01086: 2.1233508 2.1277174 2.1400541 2.1400541 2.1504517
-:EIG01091: 2.1504517 2.1510357 2.1519761 2.1519761 2.1536110
-:EIG01096: 2.1538628 2.1539378 2.1568334 2.1568334 2.1589720
-
-:EIG01101: 2.1589720 2.1597728 2.1621518 2.1621518 2.1627493
-:EIG01106: 2.1627685 2.1627685 2.1632658 2.1632658 2.1634746
-:EIG01111: 2.1637025 2.1650757 2.1650757 2.1656292 2.1656292
-:EIG01116: 2.1701455 2.1701937 2.1703844 2.1703844 2.1705115
-:EIG01121: 2.1723006 2.1723006 2.1757888 2.1763634 2.1763634
-:EIG01126: 2.1820980 2.1842000 2.1842000 2.1848027 2.1856907
-:EIG01131: 2.1859247 2.1863956 2.1863956 2.1864459 2.1864459
-:EIG01136: 2.1871851 2.1871851 2.1878085 2.1878085 2.1903996
-:EIG01141: 2.1910541 2.1930556 2.1930556 2.1981158 2.2000272
-:EIG01146: 2.2003619 2.2003619 2.2018085 2.2018085 2.2023414
-
-:EIG01151: 2.2068135 2.2079153 2.2079153 2.2086499 2.2088715
-:EIG01156: 2.2088715 2.2090825 2.2090825 2.2099918 2.2099918
-:EIG01161: 2.2101250 2.2111844 2.2118550 2.2118550 2.2121019
-:EIG01166: 2.2127284 2.2137889 2.2137889 2.2149768 2.2168169
-:EIG01171: 2.2168169 2.2168226 2.2183489 2.2183489 2.2200952
-:EIG01176: 2.2203577 2.2203577 2.2207231 2.2207231 2.2211028
-:EIG01181: 2.2216434 2.2216434 2.2223231 2.2223231 2.2231878
-:EIG01186: 2.2246890 2.2252849 2.2252849 2.2286877 2.2307263
-:EIG01191: 2.2431539 2.2433214 2.2433214 2.2434235 2.2434235
-:EIG01196: 2.2447073 2.2448369 2.2448369 2.2490270 2.2490270
-
-:EIG01201: 2.2498157 2.2527436 2.2527436 2.2544676 2.2558167
-:EIG01206: 2.2558167 2.2566505 2.2577035 2.2603688 2.2603688
-:EIG01211: 2.2717887 2.2717887 2.2722995 2.2739744 2.2739744
-:EIG01216: 2.2750039 2.2931026 2.3049823 2.3049823 2.3066164
-:EIG01221: 2.3104227 2.3104227 2.3369959 2.3410746 2.3410746
-:EIG01226: 2.3436418 2.3436418 2.3443195 2.3465530 2.3485634
-:EIG01231: 2.3489763 2.3489763 2.3509788 2.3511853 2.3511853
-:EIG01236: 2.3546844 2.3560187 2.3560187 2.3565627 2.3565627
-:EIG01241: 2.3610212 2.3789417 2.3789417 2.3793238 2.3810382
-:EIG01246: 2.3810382 2.3867640 2.3945948 2.3948327 2.3948327
-
-:EIG01251: 2.3955543 2.3955543 2.3970230 2.3970230 2.3981543
-:EIG01256: 2.3985367 2.3986733 2.3992431 2.3992431 2.3997348
-:EIG01261: 2.3998149 2.3998149 2.4021658 2.4021658 2.4046092
-:EIG01266: 2.4046092 2.4099699 2.4099699 2.4101023 2.4128054
-:EIG01271: 2.4130121 2.4130121 2.4132895 2.4135120 2.4135120
-:EIG01276: 2.4143317 2.4161247 2.4161247 2.4164383 2.4178062
-:EIG01281: 2.4180084 2.4180084 2.4186387 2.4186387 2.4199001
-:EIG01286: 2.4199001 2.4203849 2.4208539 2.4208539 2.4216423
-:EIG01291: 2.4216423 2.4232597 2.4243877 2.4278686 2.4278686
-:EIG01296: 2.4317179 2.4360451 2.4399896 2.4403706 2.4403706
-
-:EIG01301: 2.4410186 2.4423018 2.4423018 2.4424867 2.4424867
-:EIG01306: 2.4432422 2.4432422 2.4451317 2.4510364 2.4510364
-:EIG01311: 2.4521423 2.4523142 2.4523142 2.4542500 2.4558571
-:EIG01316: 2.4558571 2.4607225 2.4620383 2.4620617 2.4620617
-:EIG01321: 2.4672476 2.4679285 2.4679285 2.4690036 2.4690036
-:EIG01326: 2.4696792 2.4713313 2.4713313 2.4726301 2.4729560
-:EIG01331: 2.4729560 2.4751917 2.4751917 2.4781283 2.4804890
-:EIG01336: 2.4830368 2.4830368 2.4838994 2.4889596 2.4906405
-:EIG01341: 2.4906405 2.4912539 2.4912539 2.4971757
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454886 -0.398939 2.00000000
-:BAN00090: 90 -0.437556 -0.396882 2.00000000
-:BAN00091: 91 -0.433543 -0.390944 2.00000000
-:BAN00092: 92 -0.395724 -0.369696 2.00000000
-:BAN00093: 93 -0.383145 -0.307567 2.00000000
-:BAN00094: 94 -0.382629 -0.307567 2.00000000
-:BAN00095: 95 -0.375955 -0.307256 2.00000000
-:BAN00096: 96 -0.340189 -0.299900 2.00000000
-:BAN00097: 97 -0.305810 -0.268424 2.00000000
-:BAN00098: 98 -0.221733 -0.204579 1.89908204
-:BAN00099: 99 -0.205089 -0.193331 0.10091795
-:BAN00100: 100 -0.197507 -0.193331 0.00000000
-:BAN00101: 101 -0.156399 -0.100086 0.00000000
-:BAN00102: 102 -0.099436 -0.071647 0.00000000
-:BAN00103: 103 -0.098579 -0.058624 0.00000000
-:BAN00104: 104 -0.090776 -0.043052 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050458375
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.816225
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1372 0.0207 0.0030 0.3773 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6548 -1.1787 1.1372 -0.6464 0.0207 -0.8170 0.0030 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18509 -5.24978 5.06468 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.969031
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2803 1.2886 -0.7363 0.0302 -0.7466 0.0043 -0.8345
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52692 -0.52652 -2.53490 4.06182 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970776
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2757 1.2905 -0.7285 0.0300 -0.7638 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44023 -0.12037 -2.64112 4.08135 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981082
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0305 -0.7557 0.0042 -0.8502
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20850 -0.19390 -2.29672 4.50521 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982127
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3015 -0.7218 0.0307 -0.7569 0.0042 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.42009 -2.11274 -2.30736 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993860
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2664 1.3123 -0.7126 0.0309 -0.7649 0.0043 -0.8539
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75630 -1.46785 -2.28845 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987615
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3437 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3058 -0.7277 0.0309 -0.7620 0.0043 -0.8511
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60877 -2.31265 -2.29614 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982329
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3004 -0.7184 0.0309 -0.7431 0.0043 -0.8408
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72027 -2.28928 -2.43100 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984332
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3036 -0.7212 0.0307 -0.7571 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45231 -2.29255 -2.15977 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983942
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3028 -0.7223 0.0308 -0.7541 0.0043 -0.8490
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62145 -2.30595 -2.31553 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982940
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3012 -0.7154 0.0308 -0.7416 0.0043 -0.8396
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70397 -2.31819 -2.38577 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986336
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3057 -0.7148 0.0307 -0.7524 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19128 -0.05256 -2.21567 4.40697 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988206
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3091 -0.7054 0.0307 -0.7478 0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE 13 = 4.180373 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.879702198
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.913919976 0.000000000 0.000000000 162.913919976
-
-:1S 001: 1S -19.801391964 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.178432861 2.275924242 21.055787502 0.000000000
-
-:1S 002: 1S -19.739667159 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.465038038 -35.217004331 -4.187066875 0.000000000
-
-:1S 003: 1S -19.734664177 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.691299619 -0.958544961 13.657703936 0.000000000
-
-:1S 004: 1S -19.721543824 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.152767467 0.000000000 0.000000000 -5.152767467
-
-:1S 005: 1S -19.719942500 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.622172245 0.000000000 0.000000000 -13.622172245
-
-:1S 006: 1S -19.705264280 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.350693387 0.000000000 0.000000000 1.350693387
-
-:1S 007: 1S -19.720626823 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.300205215 0.000000000 0.000000000 6.300205215
-
-:1S 008: 1S -19.714729150 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.556146222 0.000000000 0.000000000 -6.556146222
-
-:1S 009: 1S -19.718085764 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.344165245 0.000000000 0.000000000 -0.344165245
-
-:1S 010: 1S -19.718109340 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.468800843 0.000000000 0.000000000 -4.468800843
-
-:1S 011: 1S -19.711766418 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.276195079 -3.249013800 -4.157179793 0.000000000
-
-:1S 012: 1S -19.710611711 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700901270 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.755425 0.000000 122.811051 127.566475
-:RTO002: 2 4.608918 0.000000 122.765177 127.374095
-:RTO003: 3 4.608303 0.000000 122.763694 127.371997
-:RTO004: 4 4.606794 0.000000 122.759045 127.365838
-:RTO005: 5 4.605039 0.000000 122.758798 127.363837
-:RTO006: 6 4.605788 0.000000 122.752316 127.358104
-:RTO007: 7 4.610154 0.000000 122.755730 127.365884
-:RTO008: 8 4.610601 0.000000 122.758567 127.369168
-:RTO009: 9 4.604173 0.000000 122.757800 127.361973
-:RTO010: 10 4.607978 0.000000 122.757663 127.365641
-:RTO011: 11 4.610067 0.000000 122.758176 127.368243
-:RTO012: 12 4.601892 0.000000 122.756922 127.358815
-:RTO013: 13 4.590501 0.000000 122.756831 127.347332
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4283484
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8159839
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687843
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705302
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808367
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9818813
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9936123
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873694
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820824
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9840846
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836951
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826951
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9860898
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9879586
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4338005
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217226
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693022
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704394
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808105
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9812988
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928103
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872381
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819385
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834259
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835602
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825596
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853736
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869829
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069054
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006157
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001742
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000566
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007021
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009645
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001543
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001668
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007887
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001571
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001569
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008566
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011669
-
-:DIS : CHARGE DISTANCE ( 0.0069054 for atom 1 spin 1) 0.0008443
-:BIG check (qbig,qrms,qtot) 0.230D-02 0.127D-02 0.844D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 23 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70136 DISTAN 1.055E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.593E-02 %
- Step History
- 1 1.4661E-01 9.0357E-01 3.6116E-02 1.0000E+00
- 2 1.5807E-01 1.1124E+00 3.3059E-02 1.0000E+00
- 3 1.5548E-01 9.6394E-01 1.6271E-02 1.0000E+00
- 4 1.5691E-01 9.7029E-01 1.3758E-02 1.0000E+00
- 5 1.5943E-01 9.7721E-01 1.3954E-02 1.0000E+00
- 6 1.6327E-01 1.0452E+00 7.2854E-03 1.0000E+00
- 7 1.6085E-01 9.9263E-01 3.0727E-03 1.0000E+00
- 8 1.6091E-01 9.9263E-01 3.1164E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 15
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 7.201381E-01 1.392148E-01 4.606609E-01 6.147699E+00 6.616434E+00 0.000000E+00
- 2 7.201381E-01 -1.392148E-01 7.104019E-01 1.224071E+00 2.058907E+00 0.000000E+00
- 3 2.156098E-01 0.000000E+00 2.415215E-02 4.088580E-01 6.581607E-01 0.000000E+00
- 4 6.413894E-03 0.000000E+00 1.190089E-02 2.193499E-01 3.287803E-01 0.000000E+00
- 5 2.600452E-06 0.000000E+00 2.713143E-03 1.810859E-05 1.673355E-05 0.000000E+00
- 6 7.609822E-07 0.000000E+00 4.372226E-01 3.373551E-06 4.622023E-06 0.000000E+00
- 7 4.908147E-08 0.000000E+00 8.839054E-03 8.876626E-08 3.599668E-08 0.000000E+00
- 8 2.817810E-07 0.000000E+00 6.412809E-03 3.396027E-07 5.304941E-07 0.000000E+00
-
-:INFO : <Y>/<S> 0.255D+01 0.854D+01
-:INFO : Ratio Explained 3.857E-07
-Expected diagonalization 4.3577E+00 2.5000E-04
-:INFO : Singular value 6.709E+00 Weight 1.000E+00 Projections -5.215E-05 2.710E-02
-:INFO : Singular value 2.053E+00 Weight 1.000E+00 Projections 3.210E-05 -4.286E-03
-:INFO : Singular value 6.577E-01 Weight 1.000E+00 Projections 1.378E-02 7.307E-03
-:INFO : Singular value 3.254E-01 Weight 1.000E+00 Projections 1.363E-02 -1.105E-02
-:INFO : Singular value 1.687E-05 Weight 4.534E-03 Projections 1.356E-02 2.344E-04
-:INFO : Singular value 4.592E-06 Weight 3.373E-04 Projections -1.953E-04 6.905E-06
-:INFO : Singular value 5.311E-07 Weight 4.514E-06 Projections 1.361E-02 6.289E-07
-:INFO : Singular value 3.589E-08 Weight 2.061E-08 Projections 1.356E-02 1.193E-08
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 0.93 1.430E+01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.50 8.078E+01
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.164D+00 0.200D+00 0.340D+02 0.164D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 0.958 PRED 0.003 NEXT 0.004 COND 8.39E-01
-:INFOA : Angle MSEC to MSR1 Full 0.13
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 6.673E-04 |PRATT|= 4.829E-02 ANGLE= 37.6 DEGREES
-:DIRQ : |MSR1|= 6.672E-04 |PRATT|= 4.829E-02 ANGLE= 33.8 DEGREES
-:DIR : |MSR1|= 9.436E-04 |PRATT|= 6.829E-02 ANGLE= 35.8 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.164 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4338184
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217063
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692961
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704409
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808079
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813037
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928177
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872360
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819359
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834321
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835587
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825590
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853792
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869888
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707492
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.563 0.000 0.000 -25.563 partial forces
-:FOR002: 2.ATOM 50.671 -50.475 4.453 0.000 partial forces
-:FOR003: 3.ATOM 10.758 -0.009 10.758 0.000 partial forces
-:FOR004: 4.ATOM 6.475 -5.352 -3.645 0.000 partial forces
-:FOR005: 5.ATOM 4.001 0.000 0.000 4.001 partial forces
-:FOR006: 6.ATOM 34.500 0.000 0.000 34.500 partial forces
-:FOR007: 7.ATOM 2.682 0.000 0.000 -2.682 partial forces
-:FOR008: 8.ATOM 9.037 0.000 0.000 -9.037 partial forces
-:FOR009: 9.ATOM 4.806 0.000 0.000 4.806 partial forces
-:FOR010: 10.ATOM 0.702 0.000 0.000 0.702 partial forces
-:FOR011: 11.ATOM 1.818 0.000 0.000 1.818 partial forces
-:FOR012: 12.ATOM 3.331 1.847 2.772 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.782 22.138 0.000 partial forces
-:FCA002: 2.ATOM -50.475 4.453 0.000 partial forces
-:FCA003: 3.ATOM -0.009 10.758 0.000 partial forces
-:FCA004: 4.ATOM -5.352 -3.645 0.000 partial forces
-:FCA005: 5.ATOM 2.001 3.465 0.000 partial forces
-:FCA006: 6.ATOM 17.250 29.878 0.000 partial forces
-:FCA007: 7.ATOM -2.682 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.519 -7.826 0.000 partial forces
-:FCA009: 9.ATOM 4.806 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.351 0.608 0.000 partial forces
-:FCA011: 11.ATOM 1.818 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.847 2.772 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.758865909 14.758865909 0.000000000 partial forces
-:FGL002: 2.ATOM -58.283879091 -24.688550982 0.000000000 partial forces
-:FGL003: 3.ATOM -0.009834396 10.752798202 0.000000000 partial forces
-:FGL004: 4.ATOM -6.179764232 -6.734980053 0.000000000 partial forces
-:FGL005: 5.ATOM 2.310151482 4.620302964 0.000000000 partial forces
-:FGL006: 6.ATOM 19.918601064 39.837202127 0.000000000 partial forces
-:FGL007: 7.ATOM -3.096483946 -1.548241973 0.000000000 partial forces
-:FGL008: 8.ATOM -5.217607149 -10.435214298 0.000000000 partial forces
-:FGL009: 9.ATOM 5.549312089 2.774656045 0.000000000 partial forces
-:FGL010: 10.ATOM 0.405150491 0.810300982 0.000000000 partial forces
-:FGL011: 11.ATOM 2.098912465 1.049456232 0.000000000 partial forces
-:FGL012: 12.ATOM 2.132919157 3.837972824 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE025: 25. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11497E+01
-:EFG001: EFG = 4.75898 *10**21 V / m**2
- V20 TOT/SRF= 4.12140 0.19372
- V22 TOT/SRF= 1.25683 -1.00289
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12266 0.00000 0.00000 -1.12266 0.00000 0.00000
- 0.00000 -3.63632 0.00000 0.00000 -3.63632 0.00000
- 0.00000 0.00000 4.75898 0.00000 0.00000 4.75898
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52819
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22282 *10**21 V / m**2
- V20 TOT/SRF= 1.92502 -1.05266
- V22 TOT/SRF= 0.36900 -0.09773
- V22M TOT/SRF= -0.54424 -0.04466
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74242 -0.54424 0.00000 -0.45388 0.00000 0.00000
- -0.54424 -1.48041 0.00000 0.00000 -1.76895 0.00000
- 0.00000 0.00000 2.22282 0.00000 0.00000 2.22282
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5302 0.0000
- -0.5302 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59162
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31115 *10**21 V / m**2
- V20 TOT/SRF= 2.00151 -1.00572
- V22 TOT/SRF= 0.54343 -0.00447
- V22M TOT/SRF= -0.09182 0.02149
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61214 -0.09182 0.00000 -0.60444 0.00000 0.00000
- -0.09182 -1.69900 0.00000 0.00000 -1.70671 0.00000
- 0.00000 0.00000 2.31115 0.00000 0.00000 2.31115
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47693
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70004 *10**21 V / m**2
- V20 TOT/SRF= 2.33831 -0.99701
- V22 TOT/SRF= 0.03095 -0.01046
- V22M TOT/SRF= -0.18118 -0.00028
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31907 -0.18118 0.00000 -1.16622 0.00000 0.00000
- -0.18118 -1.38097 0.00000 0.00000 -1.53383 0.00000
- 0.00000 0.00000 2.70004 0.00000 0.00000 2.70004
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8437 0.0000
- -0.8437 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13615
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63510 *10**21 V / m**2
- V20 TOT/SRF= -1.21723 0.50200
- V22 TOT/SRF= 1.93234 -0.86203
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63510 0.00000 0.00000 2.63510 0.00000 0.00000
- 0.00000 -1.22957 0.00000 0.00000 -1.22957 0.00000
- 0.00000 0.00000 -1.40553 0.00000 0.00000 -1.40553
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06678
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90541 *10**21 V / m**2
- V20 TOT/SRF= -1.16100 0.53933
- V22 TOT/SRF= 1.23511 -0.95281
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90541 0.00000 0.00000 1.90541 0.00000 0.00000
- 0.00000 -0.56480 0.00000 0.00000 -0.56480 0.00000
- 0.00000 0.00000 -1.34061 0.00000 0.00000 -1.34061
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40716
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77929 *10**21 V / m**2
- V20 TOT/SRF= -1.21829 0.48676
- V22 TOT/SRF= 2.07591 -0.88582
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77929 0.00000 0.00000 2.77929 0.00000 0.00000
- 0.00000 -1.37254 0.00000 0.00000 -1.37254 0.00000
- 0.00000 0.00000 -1.40676 0.00000 0.00000 -1.40676
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01231
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91614 *10**21 V / m**2
- V20 TOT/SRF= -1.30519 0.50417
- V22 TOT/SRF= 2.16259 -0.84690
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91614 0.00000 0.00000 2.91614 0.00000 0.00000
- 0.00000 -1.40903 0.00000 0.00000 -1.40903 0.00000
- 0.00000 0.00000 -1.50711 0.00000 0.00000 -1.50711
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03363
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66383 *10**21 V / m**2
- V20 TOT/SRF= -1.09788 0.50145
- V22 TOT/SRF= 2.02997 -0.86348
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66383 0.00000 0.00000 2.66383 0.00000 0.00000
- 0.00000 -1.39611 0.00000 0.00000 -1.39611 0.00000
- 0.00000 0.00000 -1.26772 0.00000 0.00000 -1.26772
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04820
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81679 *10**21 V / m**2
- V20 TOT/SRF= -1.22273 0.49599
- V22 TOT/SRF= 2.11085 -0.85694
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81679 0.00000 0.00000 2.81679 0.00000 0.00000
- 0.00000 -1.40491 0.00000 0.00000 -1.40491 0.00000
- 0.00000 0.00000 -1.41189 0.00000 0.00000 -1.41189
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90263 *10**21 V / m**2
- V20 TOT/SRF= -1.29114 0.48536
- V22 TOT/SRF= 2.15719 -0.85547
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90263 0.00000 0.00000 2.90263 0.00000 0.00000
- 0.00000 -1.41175 0.00000 0.00000 -1.41175 0.00000
- 0.00000 0.00000 -1.49088 0.00000 0.00000 -1.49088
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02726
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61296 *10**21 V / m**2
- V20 TOT/SRF= 2.26289 -1.00628
- V22 TOT/SRF= 0.02297 0.01016
- V22M TOT/SRF= -0.04273 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28351 -0.04273 0.00000 -1.25797 0.00000 0.00000
- -0.04273 -1.32945 0.00000 0.00000 -1.35499 0.00000
- 0.00000 0.00000 2.61296 0.00000 0.00000 2.61296
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5978 0.0000
- -0.5978 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03713
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38541 *10**21 V / m**2
- V20 TOT/SRF= 2.06583 -1.02355
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19270 0.00000 0.00000 -1.19270 0.00000 0.00000
- 0.00000 -1.19270 0.00000 0.00000 -1.19270 0.00000
- 0.00000 0.00000 2.38541 0.00000 0.00000 2.38541
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.684002285 0.000000000 0.000000000 -188.684002285
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.373390288 -52.800011796 -16.684457028 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.297543526 35.258422399 14.951437724 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.867127901 -4.401918516 -17.316390293 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.172575064 0.000000000 0.000000000 9.172575064
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.114002761 0.000000000 0.000000000 48.114002761
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.027620136 0.000000000 0.000000000 -4.027620136
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.310003653 0.000000000 0.000000000 -15.310003653
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.371449658 0.000000000 0.000000000 11.371449658
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.044465524 0.000000000 0.000000000 1.044465524
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.300830122 0.000000000 0.000000000 6.300830122
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.607597725 5.109835834 6.926782539 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708039E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708039E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903990E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903990E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907072E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907072E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866821E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866821E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893973E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893973E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146299E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146299E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892930E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892930E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884147E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884147E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912211E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912211E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889859E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889859E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887213E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887213E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955130E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955130E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977230E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977230E-03
-:DEN : DENSITY INTEGRAL = -1608.20680809 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69370 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83351 -2.69370 -1.13981 v5,v5c,v5x -0.00901 0.12968 -0.13870
-:VZERY:v0,v0c,v0x -0.17547 0.00000 -0.17547 v5,v5c,v5x -0.17547 0.00000 -0.17547
-:VZERX:v0,v0c,v0x -0.27555 -0.08304 -0.19251 v5,v5c,v5x -0.12052 0.04148 -0.16199
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1790
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7050
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642724 -1.6011452 -1.6011452 -1.5965127 -1.5965127
-:EIG00006: -1.5955022 -1.5630521 -1.4624808 -1.4616536 -1.4616536
-:EIG00011: -1.4551580 -1.4551580 -1.4313778 -1.3947794 -1.3947794
-:EIG00016: -1.3932412 -1.3868152 -1.3868152 -1.3284219 -1.2344147
-:EIG00021: -1.2327837 -1.2327837 -1.2292337 -1.2292337 -1.1866080
-:EIG00026: -1.1573294 -1.1571081 -1.1571081 -1.1370936 -1.1370936
-:EIG00031: -1.0990528 -1.0580166 -1.0569521 -1.0569521 -1.0364611
-:EIG00036: -1.0364611 -0.9591709 -0.8804924 -0.8804924 -0.8804272
-:EIG00041: -0.8739416 -0.8739416 -0.8673612 -0.8658388 -0.8631937
-:EIG00046: -0.8631937 -0.8283186 -0.8283186 -0.7741939 -0.7624614
-
-:EIG00051: -0.7587033 -0.7568602 -0.7568602 -0.7294288 -0.7294288
-:EIG00056: -0.7132341 -0.6844081 -0.6844081 -0.6806253 -0.6806253
-:EIG00061: -0.6804019 -0.6698525 -0.6688549 -0.6688549 -0.6653723
-:EIG00066: -0.6653723 -0.6652916 -0.6650296 -0.6626114 -0.6626114
-:EIG00071: -0.6467486 -0.5840158 -0.5840158 -0.5427072 -0.5360949
-:EIG00076: -0.5360949 -0.5323458 -0.5256699 -0.5245081 -0.5245081
-:EIG00081: -0.5217636 -0.5217636 -0.5118133 -0.4979015 -0.4566878
-:EIG00086: -0.4566878 -0.4563086 -0.4548889 -0.4548889 -0.4335456
-:EIG00091: -0.4335456 -0.3957315 -0.3075683 -0.3075683 -0.3072599
-:EIG00096: -0.3058145 -0.3058145 -0.2210625 -0.1933930 -0.1933930
-
-:EIG00101: -0.1000893 -0.0985786 -0.0985786 -0.0907826 -0.0907826
-:EIG00106: -0.0374339 0.0420630 0.0420630 0.0468460 0.0489841
-:EIG00111: 0.0525011 0.0525011 0.1019993 0.1090148 0.1093450
-:EIG00116: 0.1411231 0.1411408 0.1411408 0.1441392 0.1441392
-:EIG00121: 0.1535254 0.1722726 0.1792918 0.1792918 0.1855579
-:EIG00126: 0.1855579 0.1887349 0.1977930 0.1984469 0.1984469
-:EIG00131: 0.2001850 0.2001850 0.2012430 0.2040758 0.2064509
-:EIG00136: 0.2064509 0.2067668 0.2067668 0.2087703 0.2133831
-:EIG00141: 0.2821635 0.2828066 0.2846132 0.2846132 0.2851211
-:EIG00146: 0.2851211 0.3069515 0.3078179 0.3078179 0.3099499
-
-:EIG00151: 0.3099499 0.3130463 0.3251598 0.3307967 0.3313988
-:EIG00156: 0.3313988 0.3332609 0.3332609 0.3383365 0.3393346
-:EIG00161: 0.3393346 0.3402195 0.3431315 0.3465959 0.3465959
-:EIG00166: 0.3669639 0.3871466 0.3893735 0.3893735 0.3894281
-:EIG00171: 0.3897690 0.3897690 0.3928386 0.3995860 0.3995860
-:EIG00176: 0.4007612 0.4007612 0.4012001 0.4023373 0.4059424
-:EIG00181: 0.4059424 0.4064902 0.4100386 0.4100386 0.4247967
-:EIG00186: 0.4263435 0.4263435 0.4281500 0.4281500 0.4285841
-:EIG00191: 0.4338506 0.4338506 0.4344445 0.4344445 0.4348189
-:EIG00196: 0.4389575 0.4419897 0.4501203 0.4501203 0.4618745
-
-:EIG00201: 0.4618745 0.4654776 0.4654776 0.4656309 0.4732038
-:EIG00206: 0.4732038 0.4739649 0.4739649 0.4743473 0.4745192
-:EIG00211: 0.4813869 0.4826034 0.4826034 0.4850589 0.4850589
-:EIG00216: 0.4875694 0.4876515 0.4876515 0.4880696 0.4880696
-:EIG00221: 0.4883671 0.4885998 0.4959353 0.4973686 0.4973686
-:EIG00226: 0.4988787 0.4988787 0.4991841 0.5005889 0.5005889
-:EIG00231: 0.5018229 0.5023303 0.5023303 0.5062928 0.5572397
-:EIG00236: 0.5692593 0.5714342 0.5714342 0.5716091 0.5721953
-:EIG00241: 0.5721953 0.5939318 0.5969564 0.5972950 0.5972950
-:EIG00246: 0.5987594 0.5987594 0.5997485 0.6014227 0.6014227
-
-:EIG00251: 0.6051878 0.6051878 0.6056460 0.6067337 0.6070737
-:EIG00256: 0.6185171 0.6185171 0.6191225 0.6193499 0.6193499
-:EIG00261: 0.6193665 0.6242134 0.6264845 0.6264845 0.6307686
-:EIG00266: 0.6312026 0.6312026 0.6325410 0.6358347 0.6358347
-:EIG00271: 0.6463271 0.6473671 0.6473671 0.6508577 0.6508577
-:EIG00276: 0.6511912 0.6522689 0.6522689 0.6664314 0.6747393
-:EIG00281: 0.6747393 0.6751902 0.6751902 0.6758391 0.6758509
-:EIG00286: 0.6818734 0.6870604 0.6870604 0.6882120 0.6882120
-:EIG00291: 0.6890410 0.6895752 0.6895752 0.6921091 0.6935069
-:EIG00296: 0.6935069 0.6957022 0.7000745 0.7002146 0.7007671
-
-:EIG00301: 0.7012370 0.7012370 0.7022362 0.7022362 0.7060757
-:EIG00306: 0.7123807 0.7132738 0.7132738 0.7143821 0.7143821
-:EIG00311: 0.7144523 0.7173438 0.7173438 0.7176755 0.7181196
-:EIG00316: 0.7181196 0.7185574 0.7185574 0.7247098 0.7670037
-:EIG00321: 0.7677892 0.7677892 0.7686303 0.7691080 0.7691080
-:EIG00326: 0.7748092 0.7751613 0.7768811 0.7768811 0.7781502
-:EIG00331: 0.7781502 0.7784986 0.7849562 0.7869640 0.7876982
-:EIG00336: 0.7876982 0.7877992 0.7877992 0.7886002 0.7886002
-:EIG00341: 0.7888430 0.7894110 0.7894744 0.7894744 0.7999006
-:EIG00346: 0.8077242 0.8081580 0.8081580 0.8086809 0.8086809
-
-:EIG00351: 0.8097305 0.8097305 0.8099858 0.8102516 0.8115290
-:EIG00356: 0.8115290 0.8146406 0.8146406 0.8366572 0.8550359
-:EIG00361: 0.8588197 0.8588197 0.8626454 0.8626454 0.8631820
-:EIG00366: 0.8633686 0.8634559 0.8634559 0.8650401 0.8650401
-:EIG00371: 0.8691089 0.8691089 0.8694027 0.8719413 0.8758193
-:EIG00376: 0.8758193 0.8768507 0.8768507 0.8778735 0.8779256
-:EIG00381: 0.8782331 0.8800829 0.8805631 0.8805631 0.8822451
-:EIG00386: 0.8825515 0.8825515 0.9019923 0.9019923 0.9027291
-:EIG00391: 0.9027291 0.9030642 0.9030642 0.9036714 0.9038876
-:EIG00396: 0.9045854 0.9052565 0.9052565 0.9074518 0.9077662
-
-:EIG00401: 0.9088077 0.9088077 0.9109561 0.9109561 0.9115298
-:EIG00406: 0.9208808 0.9208808 0.9224203 0.9276681 0.9276681
-:EIG00411: 0.9285057 0.9290966 0.9290966 0.9513413 0.9575238
-:EIG00416: 0.9575238 0.9583290 0.9583765 0.9587340 0.9587340
-:EIG00421: 0.9603992 0.9603992 0.9631464 0.9699259 0.9699259
-:EIG00426: 0.9801418 0.9803583 0.9803583 0.9809622 0.9832714
-:EIG00431: 0.9832714 0.9936370 0.9954018 0.9962942 0.9962942
-:EIG00436: 0.9963927 0.9974801 0.9974801 0.9979963 0.9994880
-:EIG00441: 0.9994880 1.0017546 1.0017546 1.0039407 1.0114049
-:EIG00446: 1.0114049 1.0115393 1.0134141 1.0134141 1.0163327
-
-:EIG00451: 1.0221162 1.0221162 1.0239973 1.0270773 1.0326850
-:EIG00456: 1.0326850 1.0332895 1.0332895 1.0352544 1.0352544
-:EIG00461: 1.0357001 1.0371986 1.0373483 1.0411801 1.0411801
-:EIG00466: 1.0465529 1.0465529 1.0497469 1.0579532 1.0609983
-:EIG00471: 1.0611560 1.0611560 1.0623455 1.0623455 1.0643253
-:EIG00476: 1.0643319 1.0643319 1.0713347 1.0713347 1.0804322
-:EIG00481: 1.0975578 1.1298019 1.1298498 1.1298498 1.1340023
-:EIG00486: 1.1340023 1.1493758 1.1526930 1.1526930 1.1557729
-:EIG00491: 1.1563427 1.1563427 1.1573045 1.1585468 1.1585468
-:EIG00496: 1.1594325 1.1594325 1.1664282 1.1755781 1.1821979
-
-:EIG00501: 1.1840759 1.1840759 1.1846745 1.1849300 1.1849300
-:EIG00506: 1.1887758 1.1937106 1.1996995 1.1996995 1.2015959
-:EIG00511: 1.2040612 1.2040612 1.2081403 1.2081403 1.2093108
-:EIG00516: 1.2093108 1.2094625 1.2119319 1.2124239 1.2132692
-:EIG00521: 1.2132692 1.2146660 1.2146935 1.2146935 1.2151015
-:EIG00526: 1.2151015 1.2165339 1.2165339 1.2185764 1.2231677
-:EIG00531: 1.2231677 1.2237170 1.2239120 1.2272651 1.2273669
-:EIG00536: 1.2273669 1.2286365 1.2286365 1.2311365 1.2378461
-:EIG00541: 1.2378461 1.2392023 1.2403603 1.2403982 1.2403982
-:EIG00546: 1.2405145 1.2410791 1.2410791 1.2412528 1.2412528
-
-:EIG00551: 1.2416714 1.2432115 1.2434226 1.2434226 1.2508943
-:EIG00556: 1.2508943 1.2545968 1.2590561 1.2714069 1.2714069
-:EIG00561: 1.2730000 1.2739933 1.2739933 1.2776095 1.2779620
-:EIG00566: 1.2779620 1.2799252 1.2808288 1.2808288 1.2821494
-:EIG00571: 1.2951517 1.2958271 1.2978205 1.2978205 1.2999045
-:EIG00576: 1.2999045 1.3016539 1.3016539 1.3039470 1.3155091
-:EIG00581: 1.3159885 1.3159885 1.3170968 1.3197246 1.3197246
-:EIG00586: 1.3226372 1.3226372 1.3242879 1.3242879 1.3250004
-:EIG00591: 1.3262922 1.3270978 1.3270978 1.3311935 1.3341399
-:EIG00596: 1.3361958 1.3361958 1.3480269 1.3481928 1.3482118
-
-:EIG00601: 1.3482118 1.3488669 1.3488669 1.3497135 1.3497135
-:EIG00606: 1.3501716 1.3501716 1.3509264 1.3509264 1.3513555
-:EIG00611: 1.3584566 1.3584566 1.3590068 1.3607582 1.3622814
-:EIG00616: 1.3622814 1.3632170 1.3645551 1.3708364 1.3708364
-:EIG00621: 1.3711179 1.3720454 1.3720454 1.3732877 1.3732877
-:EIG00626: 1.3742090 1.3759802 1.3759802 1.3763964 1.3768413
-:EIG00631: 1.3783875 1.3783875 1.3793451 1.3818722 1.3819831
-:EIG00636: 1.3819831 1.3840842 1.3840842 1.3846946 1.3847451
-:EIG00641: 1.3847451 1.3848381 1.3848381 1.3850529 1.3906105
-:EIG00646: 1.3963824 1.3963824 1.3969885 1.4167106 1.4171482
-
-:EIG00651: 1.4171482 1.4173841 1.4200918 1.4264729 1.4264729
-:EIG00656: 1.4273905 1.4273905 1.4320714 1.4320714 1.4327386
-:EIG00661: 1.4346509 1.4346509 1.4352804 1.4352804 1.4357033
-:EIG00666: 1.4369811 1.4374573 1.4422428 1.4445068 1.4445068
-:EIG00671: 1.4475356 1.4509953 1.4509953 1.4516477 1.4516477
-:EIG00676: 1.4528556 1.4530944 1.4530944 1.4618745 1.4618745
-:EIG00681: 1.4629742 1.4651330 1.4697222 1.4697222 1.4719735
-:EIG00686: 1.4735952 1.4735952 1.4739480 1.4739480 1.4742599
-:EIG00691: 1.4754416 1.4800950 1.4800950 1.4807404 1.4901630
-:EIG00696: 1.4905156 1.4905156 1.4925605 1.4925605 1.4963417
-
-:EIG00701: 1.4963417 1.4964488 1.4986615 1.5022291 1.5022291
-:EIG00706: 1.5041946 1.5041946 1.5045289 1.5051114 1.5056909
-:EIG00711: 1.5056909 1.5067543 1.5067543 1.5067713 1.5071876
-:EIG00716: 1.5071876 1.5073175 1.5246023 1.5246023 1.5257585
-:EIG00721: 1.5263126 1.5263126 1.5263356 1.5277390 1.5277390
-:EIG00726: 1.5303205 1.5416245 1.5416245 1.5426985 1.5473887
-:EIG00731: 1.5551278 1.5551278 1.5553771 1.5568570 1.5568570
-:EIG00736: 1.5582234 1.5592826 1.5692798 1.5692798 1.5725545
-:EIG00741: 1.5725545 1.5748579 1.5748579 1.5762115 1.5769528
-:EIG00746: 1.5769528 1.5771458 1.5776113 1.5776113 1.5776210
-
-:EIG00751: 1.5819968 1.5830983 1.5846103 1.5846103 1.5846118
-:EIG00756: 1.5860970 1.5860970 1.5887168 1.5967275 1.6006994
-:EIG00761: 1.6006994 1.6037661 1.6037661 1.6040669 1.6051608
-:EIG00766: 1.6051608 1.6051742 1.6066293 1.6091776 1.6091776
-:EIG00771: 1.6098325 1.6098325 1.6107741 1.6167734 1.6183588
-:EIG00776: 1.6183588 1.6292386 1.6348784 1.6348784 1.6394334
-:EIG00781: 1.6394334 1.6400292 1.6402813 1.6424144 1.6424144
-:EIG00786: 1.6482393 1.6482393 1.6483544 1.6490818 1.6505454
-:EIG00791: 1.6505454 1.6512745 1.6515956 1.6515956 1.6528456
-:EIG00796: 1.6533708 1.6533708 1.6538696 1.6538696 1.6552642
-
-:EIG00801: 1.6592138 1.6600436 1.6600436 1.6615166 1.6615166
-:EIG00806: 1.6624028 1.6626419 1.6626419 1.6630419 1.6640507
-:EIG00811: 1.6640507 1.6648032 1.6648343 1.6648343 1.6679678
-:EIG00816: 1.6718856 1.6767600 1.6767600 1.6790825 1.6924104
-:EIG00821: 1.6969298 1.6977024 1.6977024 1.6980160 1.6980160
-:EIG00826: 1.6992261 1.6992261 1.7017421 1.7017421 1.7033011
-:EIG00831: 1.7048069 1.7240946 1.7255767 1.7255767 1.7259431
-:EIG00836: 1.7259431 1.7297807 1.7388558 1.7555023 1.7555023
-:EIG00841: 1.7555942 1.7562946 1.7562946 1.7578291 1.7578291
-:EIG00846: 1.7582023 1.7596246 1.7596246 1.7605977 1.7605977
-
-:EIG00851: 1.7610861 1.7636728 1.7686534 1.7686534 1.7707076
-:EIG00856: 1.7716535 1.7716535 1.7745571 1.7760485 1.7760485
-:EIG00861: 1.7810301 1.7862609 1.7867302 1.7870507 1.7870507
-:EIG00866: 1.7870683 1.7870683 1.7880775 1.7888151 1.7888151
-:EIG00871: 1.7889497 1.7889497 1.7892173 1.7904205 1.7904205
-:EIG00876: 1.7943079 1.7943079 1.7952722 1.7952722 1.7966994
-:EIG00881: 1.7973278 1.8007242 1.8015745 1.8015745 1.8075573
-:EIG00886: 1.8121391 1.8288521 1.8289692 1.8289692 1.8296904
-:EIG00891: 1.8296904 1.8331849 1.8372105 1.8372105 1.8378289
-:EIG00896: 1.8392758 1.8392758 1.8448280 1.8448280 1.8454938
-
-:EIG00901: 1.8490799 1.8527365 1.8527365 1.8585642 1.8623731
-:EIG00906: 1.8623731 1.8682158 1.8682158 1.8709707 1.8716269
-:EIG00911: 1.8716510 1.8716510 1.8727966 1.8727966 1.8815084
-:EIG00916: 1.8866669 1.8866669 1.8893847 1.8895276 1.8895276
-:EIG00921: 1.8938134 1.8960972 1.8960972 1.9015955 1.9015955
-:EIG00926: 1.9029852 1.9037956 1.9038367 1.9038367 1.9040586
-:EIG00931: 1.9040586 1.9054868 1.9065996 1.9109936 1.9112055
-:EIG00936: 1.9112055 1.9215812 1.9215812 1.9242090 1.9250302
-:EIG00941: 1.9251136 1.9251136 1.9256051 1.9256051 1.9280111
-:EIG00946: 1.9280111 1.9286277 1.9312996 1.9395502 1.9395502
-
-:EIG00951: 1.9396141 1.9409517 1.9409517 1.9446328 1.9446328
-:EIG00956: 1.9460156 1.9472435 1.9472435 1.9474143 1.9489931
-:EIG00961: 1.9528275 1.9528275 1.9536783 1.9538947 1.9538947
-:EIG00966: 1.9561498 1.9562105 1.9562105 1.9574397 1.9576482
-:EIG00971: 1.9577674 1.9577674 1.9609106 1.9624902 1.9636343
-:EIG00976: 1.9636343 1.9654913 1.9658381 1.9658381 1.9678125
-:EIG00981: 1.9682627 1.9682627 1.9696731 1.9701080 1.9701080
-:EIG00986: 1.9706110 1.9712902 1.9712902 1.9741828 1.9741828
-:EIG00991: 1.9746944 1.9746944 1.9765892 1.9765892 1.9766345
-:EIG00996: 1.9815424 1.9819221 1.9888869 1.9888869 1.9921056
-
-:EIG01001: 1.9962616 1.9962616 1.9978907 1.9978907 2.0089893
-:EIG01006: 2.0089893 2.0091771 2.0093388 2.0183914 2.0218393
-:EIG01011: 2.0218393 2.0224531 2.0224531 2.0231291 2.0231291
-:EIG01016: 2.0237278 2.0246988 2.0246988 2.0264201 2.0264201
-:EIG01021: 2.0350788 2.0452327 2.0452327 2.0466256 2.0476064
-:EIG01026: 2.0477079 2.0477079 2.0481247 2.0486415 2.0487015
-:EIG01031: 2.0487015 2.0507637 2.0507637 2.0516113 2.0530166
-:EIG01036: 2.0530166 2.0546020 2.0546020 2.0587407 2.0587407
-:EIG01041: 2.0588888 2.0612630 2.0613378 2.0613378 2.0625701
-:EIG01046: 2.0625701 2.0644548 2.0649951 2.0650271 2.0650271
-
-:EIG01051: 2.0715193 2.0724747 2.0724747 2.0739453 2.0742525
-:EIG01056: 2.0742525 2.0922164 2.0935625 2.0935625 2.0970620
-:EIG01061: 2.0993914 2.0993914 2.1067609 2.1085386 2.1085386
-:EIG01066: 2.1093512 2.1102353 2.1102353 2.1104156 2.1111394
-:EIG01071: 2.1117140 2.1117140 2.1158537 2.1158537 2.1166296
-:EIG01076: 2.1171158 2.1171158 2.1174924 2.1174924 2.1181389
-:EIG01081: 2.1215025 2.1218889 2.1218889 2.1229215 2.1229215
-:EIG01086: 2.1233140 2.1277029 2.1400500 2.1400500 2.1504410
-:EIG01091: 2.1504410 2.1510188 2.1519509 2.1519509 2.1536027
-:EIG01096: 2.1538338 2.1539313 2.1568211 2.1568211 2.1589779
-
-:EIG01101: 2.1589779 2.1597657 2.1621379 2.1621379 2.1627601
-:EIG01106: 2.1627601 2.1627783 2.1632570 2.1632570 2.1634598
-:EIG01111: 2.1636942 2.1650645 2.1650645 2.1656049 2.1656049
-:EIG01116: 2.1700931 2.1701863 2.1703816 2.1703816 2.1705084
-:EIG01121: 2.1722858 2.1722858 2.1757788 2.1763545 2.1763545
-:EIG01126: 2.1820940 2.1841546 2.1841546 2.1847612 2.1856595
-:EIG01131: 2.1859160 2.1863954 2.1863954 2.1864265 2.1864265
-:EIG01136: 2.1871867 2.1871867 2.1877935 2.1877935 2.1903936
-:EIG01141: 2.1910399 2.1930326 2.1930326 2.1981065 2.2000206
-:EIG01146: 2.2003691 2.2003691 2.2018209 2.2018209 2.2023499
-
-:EIG01151: 2.2068059 2.2079133 2.2079133 2.2086169 2.2088696
-:EIG01156: 2.2088696 2.2090386 2.2090386 2.2099819 2.2099819
-:EIG01161: 2.2101161 2.2111768 2.2118244 2.2118244 2.2120873
-:EIG01166: 2.2127147 2.2137756 2.2137756 2.2149841 2.2167952
-:EIG01171: 2.2168032 2.2168032 2.2183308 2.2183308 2.2200837
-:EIG01176: 2.2203501 2.2203501 2.2207222 2.2207222 2.2211076
-:EIG01181: 2.2216374 2.2216374 2.2223272 2.2223272 2.2231958
-:EIG01186: 2.2246946 2.2252904 2.2252904 2.2286877 2.2307202
-:EIG01191: 2.2431366 2.2433105 2.2433105 2.2434101 2.2434101
-:EIG01196: 2.2446972 2.2448200 2.2448200 2.2489762 2.2489762
-
-:EIG01201: 2.2497582 2.2527454 2.2527454 2.2544213 2.2558086
-:EIG01206: 2.2558086 2.2566427 2.2577018 2.2603566 2.2603566
-:EIG01211: 2.2717786 2.2717786 2.2722724 2.2739680 2.2739680
-:EIG01216: 2.2749642 2.2930591 2.3049909 2.3049909 2.3065764
-:EIG01221: 2.3104125 2.3104125 2.3369811 2.3410654 2.3410654
-:EIG01226: 2.3436406 2.3436406 2.3443124 2.3465303 2.3485345
-:EIG01231: 2.3489685 2.3489685 2.3509462 2.3511577 2.3511577
-:EIG01236: 2.3547113 2.3560389 2.3560389 2.3565973 2.3565973
-:EIG01241: 2.3609791 2.3789251 2.3789251 2.3792984 2.3810303
-:EIG01246: 2.3810303 2.3867488 2.3946367 2.3948082 2.3948082
-
-:EIG01251: 2.3955580 2.3955580 2.3970138 2.3970138 2.3981045
-:EIG01256: 2.3985333 2.3986134 2.3992428 2.3992428 2.3997079
-:EIG01261: 2.3997842 2.3997842 2.4021504 2.4021504 2.4046036
-:EIG01266: 2.4046036 2.4099369 2.4099369 2.4100686 2.4127860
-:EIG01271: 2.4129923 2.4129923 2.4133011 2.4135199 2.4135199
-:EIG01276: 2.4143370 2.4161155 2.4161155 2.4164092 2.4177723
-:EIG01281: 2.4179834 2.4179834 2.4186413 2.4186413 2.4198848
-:EIG01286: 2.4198848 2.4203764 2.4208388 2.4208388 2.4216080
-:EIG01291: 2.4216080 2.4232399 2.4243921 2.4278410 2.4278410
-:EIG01296: 2.4316835 2.4360448 2.4399722 2.4403711 2.4403711
-
-:EIG01301: 2.4409720 2.4422988 2.4422988 2.4424798 2.4424798
-:EIG01306: 2.4432025 2.4432025 2.4450641 2.4510318 2.4510318
-:EIG01311: 2.4521150 2.4522780 2.4522780 2.4542406 2.4558350
-:EIG01316: 2.4558350 2.4607059 2.4620427 2.4620565 2.4620565
-:EIG01321: 2.4672349 2.4679313 2.4679313 2.4690026 2.4690026
-:EIG01326: 2.4696867 2.4713323 2.4713323 2.4726340 2.4729635
-:EIG01331: 2.4729635 2.4752082 2.4752082 2.4781182 2.4804841
-:EIG01336: 2.4830416 2.4830416 2.4839037 2.4889561 2.4906446
-:EIG01341: 2.4906446 2.4912399 2.4912399 2.4971705
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454889 -0.398941 2.00000000
-:BAN00090: 90 -0.437558 -0.396885 2.00000000
-:BAN00091: 91 -0.433546 -0.390947 2.00000000
-:BAN00092: 92 -0.395732 -0.369699 2.00000000
-:BAN00093: 93 -0.383146 -0.307568 2.00000000
-:BAN00094: 94 -0.382633 -0.307568 2.00000000
-:BAN00095: 95 -0.375957 -0.307260 2.00000000
-:BAN00096: 96 -0.340191 -0.299904 2.00000000
-:BAN00097: 97 -0.305814 -0.268437 2.00000000
-:BAN00098: 98 -0.221742 -0.204639 1.89903644
-:BAN00099: 99 -0.205152 -0.193393 0.10096356
-:BAN00100: 100 -0.197569 -0.193393 0.00000000
-:BAN00101: 101 -0.156405 -0.100089 0.00000000
-:BAN00102: 102 -0.099439 -0.071650 0.00000000
-:BAN00103: 103 -0.098579 -0.058627 0.00000000
-:BAN00104: 104 -0.090783 -0.043051 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2051089783
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.827955
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1746 1.1461 -0.6430 0.0208 -0.8144 0.0030 -0.8275
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45428 -5.10295 4.64867 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970085
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7360 0.0303 -0.7445 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53590 -0.50741 -2.55081 4.08671 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970602
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7286 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48450 -0.12203 -2.64781 4.13233 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981028
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21180 -0.19181 -2.30302 4.51482 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980960
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7223 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46466 -2.13429 -2.33036 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992253
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83882 -1.52023 -2.31857 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987352
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61776 -2.31746 -2.30029 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982038
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72885 -2.29372 -2.43514 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.983006
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49722 -2.31447 -2.18275 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983671
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62947 -2.30990 -2.31955 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71148 -2.32198 -2.38949 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984895
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7525 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21602 -0.05205 -2.23970 4.45573 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986237
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.244750 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 195.999999
-
-:SUM : SUM OF EIGENVALUES = -172.880653317
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.094925681 0.000000000 0.000000000 163.094925681
-
-:1S 001: 1S -19.801468671 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.223369065 2.274268964 21.101163360 0.000000000
-
-:1S 002: 1S -19.739696269 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.499609804 -35.251801524 -4.187216914 0.000000000
-
-:1S 003: 1S -19.734670488 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.701985426 -0.958967612 13.668386361 0.000000000
-
-:1S 004: 1S -19.721547296 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.161066862 0.000000000 0.000000000 -5.161066862
-
-:1S 005: 1S -19.719933084 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.628849535 0.000000000 0.000000000 -13.628849535
-
-:1S 006: 1S -19.705255566 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.345543937 0.000000000 0.000000000 1.345543937
-
-:1S 007: 1S -19.720633988 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.286806838 0.000000000 0.000000000 6.286806838
-
-:1S 008: 1S -19.714727324 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.562258755 0.000000000 0.000000000 -6.562258755
-
-:1S 009: 1S -19.718073133 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.344116815 0.000000000 0.000000000 -0.344116815
-
-:1S 010: 1S -19.718107608 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.475767709 0.000000000 0.000000000 -4.475767709
-
-:1S 011: 1S -19.711756632 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.280707278 -3.254626411 -4.158518520 0.000000000
-
-:1S 012: 1S -19.710596100 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700878370 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778029 0.000000 122.811063 127.589092
-:RTO002: 2 4.611224 0.000000 122.765178 127.376402
-:RTO003: 3 4.610188 0.000000 122.763688 127.373877
-:RTO004: 4 4.607478 0.000000 122.759042 127.366519
-:RTO005: 5 4.605651 0.000000 122.758790 127.364441
-:RTO006: 6 4.606458 0.000000 122.752310 127.358768
-:RTO007: 7 4.610185 0.000000 122.755726 127.365911
-:RTO008: 8 4.610608 0.000000 122.758564 127.369172
-:RTO009: 9 4.604276 0.000000 122.757791 127.362066
-:RTO010: 10 4.607985 0.000000 122.757659 127.365643
-:RTO011: 11 4.610080 0.000000 122.758171 127.368251
-:RTO012: 12 4.601887 0.000000 122.756913 127.358801
-:RTO013: 13 4.590481 0.000000 122.756823 127.347304
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4143894
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8277143
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698397
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703569
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807836
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807144
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9920048
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871039
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817914
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827611
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834251
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824217
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846490
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859912
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4338184
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217063
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692961
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704409
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808079
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813037
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928177
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872360
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819359
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834321
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835587
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825590
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853792
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869888
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072306
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006454
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001643
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000480
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007088
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009757
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001541
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001667
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008021
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001547
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001584
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008721
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011916
-
-:DIS : CHARGE DISTANCE ( 0.0072306 for atom 1 spin 1) 0.0008699
-:BIG check (qbig,qrms,qtot) 0.241D-02 0.133D-02 0.870D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 24 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70134 DISTAN 1.097E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.739E-02 %
- Step History
- 1 1.5807E-01 1.1124E+00 3.3059E-02 1.0000E+00
- 2 1.5548E-01 9.6394E-01 1.6271E-02 1.0000E+00
- 3 1.5691E-01 9.7029E-01 1.3758E-02 1.0000E+00
- 4 1.5943E-01 9.7721E-01 1.3954E-02 1.0000E+00
- 5 1.6327E-01 1.0452E+00 7.2854E-03 1.0000E+00
- 6 1.6085E-01 9.9263E-01 3.0727E-03 1.0000E+00
- 7 1.6091E-01 9.5777E-01 3.1164E-03 1.0000E+00
- 8 1.6421E-01 9.5777E-01 4.4172E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 16
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.120618E+00 0.000000E+00 -1.030936E-03 6.698812E+00 8.835234E+00 0.000000E+00
- 2 3.712704E-01 0.000000E+00 6.787505E-01 6.854096E-01 1.070038E+00 0.000000E+00
- 3 3.836416E-01 0.000000E+00 6.132531E-01 5.359725E-01 9.193248E-01 0.000000E+00
- 4 1.120464E-02 0.000000E+00 5.825022E-01 4.553199E-02 4.348035E-02 0.000000E+00
- 5 5.194126E-03 0.000000E+00 5.498912E-03 2.179426E-02 1.617041E-02 0.000000E+00
- 6 4.452649E-05 0.000000E+00 5.456776E-01 1.247247E-02 7.720124E-03 0.000000E+00
- 7 6.620914E-06 0.000000E+00 4.618432E-01 6.651401E-06 1.272072E-05 0.000000E+00
- 8 8.817314E-08 0.000000E+00 5.485580E-03 1.541517E-07 3.099338E-07 0.000000E+00
-
-:INFO : <Y>/<S> 0.187D+01 0.316D+01
-:INFO : Ratio Explained 8.779E-07
-Expected diagonalization 5.8552E-07 2.5000E-04
-:INFO : Singular value 9.049E+00 Weight 1.000E+00 Projections 2.416E-02 -2.748E-02
-:INFO : Singular value 1.077E+00 Weight 1.000E+00 Projections -1.207E-03 -2.589E-03
-:INFO : Singular value 9.220E-01 Weight 1.000E+00 Projections 5.262E-04 1.841E-03
-:INFO : Singular value 4.520E-02 Weight 1.000E+00 Projections -6.717E-04 -1.111E-02
-:INFO : Singular value 1.942E-02 Weight 9.998E-01 Projections 2.359E-02 -5.622E-03
-:INFO : Singular value 5.986E-03 Weight 9.983E-01 Projections 6.142E-04 2.790E-02
-:INFO : Singular value 1.271E-05 Weight 2.579E-03 Projections -1.933E-04 1.599E-04
-:INFO : Singular value 3.099E-07 Weight 1.537E-06 Projections 2.357E-02 -6.532E-07
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 179.09 6.735E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 174.60 2.292E+01
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.162D+00 0.200D+00 0.361D+02 0.162D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 1.040 PRED 0.004 NEXT 0.004 COND 1.13E+00
-:INFOA : Angle MSEC to MSR1 Full 12.64
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 9.942E-05 |PRATT|= 5.023E-02 ANGLE= 33.3 DEGREES
-:DIRQ : |MSR1|= 1.023E-04 |PRATT|= 5.026E-02 ANGLE= 31.9 DEGREES
-:DIR : |MSR1|= 1.427E-04 |PRATT|= 7.105E-02 ANGLE= 32.6 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.162 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4338004
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217105
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692971
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704408
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808081
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813035
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928168
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872362
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819365
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834317
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835591
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825590
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853792
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869884
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707602
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.589 0.000 0.000 -25.589 partial forces
-:FOR002: 2.ATOM 50.718 -50.526 4.417 0.000 partial forces
-:FOR003: 3.ATOM 10.764 0.007 10.764 0.000 partial forces
-:FOR004: 4.ATOM 6.484 -5.361 -3.648 0.000 partial forces
-:FOR005: 5.ATOM 4.012 0.000 0.000 4.012 partial forces
-:FOR006: 6.ATOM 34.485 0.000 0.000 34.485 partial forces
-:FOR007: 7.ATOM 2.682 0.000 0.000 -2.682 partial forces
-:FOR008: 8.ATOM 9.023 0.000 0.000 -9.023 partial forces
-:FOR009: 9.ATOM 4.809 0.000 0.000 4.809 partial forces
-:FOR010: 10.ATOM 0.700 0.000 0.000 0.700 partial forces
-:FOR011: 11.ATOM 1.825 0.000 0.000 1.825 partial forces
-:FOR012: 12.ATOM 3.332 1.855 2.768 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.795 22.161 0.000 partial forces
-:FCA002: 2.ATOM -50.526 4.417 0.000 partial forces
-:FCA003: 3.ATOM 0.007 10.764 0.000 partial forces
-:FCA004: 4.ATOM -5.361 -3.648 0.000 partial forces
-:FCA005: 5.ATOM 2.006 3.474 0.000 partial forces
-:FCA006: 6.ATOM 17.243 29.865 0.000 partial forces
-:FCA007: 7.ATOM -2.682 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.512 -7.814 0.000 partial forces
-:FCA009: 9.ATOM 4.809 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.350 0.607 0.000 partial forces
-:FCA011: 11.ATOM 1.825 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.855 2.768 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.773860266 14.773860266 0.000000000 partial forces
-:FGL002: 2.ATOM -58.342102450 -24.754344893 0.000000000 partial forces
-:FGL003: 3.ATOM 0.007645128 10.768043374 0.000000000 partial forces
-:FGL004: 4.ATOM -6.190218098 -6.743112981 0.000000000 partial forces
-:FGL005: 5.ATOM 2.316045340 4.632090681 0.000000000 partial forces
-:FGL006: 6.ATOM 19.910012498 39.820024996 0.000000000 partial forces
-:FGL007: 7.ATOM -3.096994831 -1.548497415 0.000000000 partial forces
-:FGL008: 8.ATOM -5.209545110 -10.419090220 0.000000000 partial forces
-:FGL009: 9.ATOM 5.553175325 2.776587662 0.000000000 partial forces
-:FGL010: 10.ATOM 0.404346516 0.808693031 0.000000000 partial forces
-:FGL011: 11.ATOM 2.107400551 1.053700275 0.000000000 partial forces
-:FGL012: 12.ATOM 2.142211320 3.839369679 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE026: 26. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11497E+01
-:EFG001: EFG = 4.75837 *10**21 V / m**2
- V20 TOT/SRF= 4.12087 0.19367
- V22 TOT/SRF= 1.25701 -1.00288
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12218 0.00000 0.00000 -1.12218 0.00000 0.00000
- 0.00000 -3.63620 0.00000 0.00000 -3.63620 0.00000
- 0.00000 0.00000 4.75837 0.00000 0.00000 4.75837
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52834
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22288 *10**21 V / m**2
- V20 TOT/SRF= 1.92507 -1.05266
- V22 TOT/SRF= 0.36901 -0.09773
- V22M TOT/SRF= -0.54418 -0.04466
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74243 -0.54418 0.00000 -0.45395 0.00000 0.00000
- -0.54418 -1.48045 0.00000 0.00000 -1.76894 0.00000
- 0.00000 0.00000 2.22288 0.00000 0.00000 2.22288
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5301 0.0000
- -0.5301 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59157
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31123 *10**21 V / m**2
- V20 TOT/SRF= 2.00159 -1.00572
- V22 TOT/SRF= 0.54337 -0.00448
- V22M TOT/SRF= -0.09182 0.02149
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61224 -0.09182 0.00000 -0.60454 0.00000 0.00000
- -0.09182 -1.69899 0.00000 0.00000 -1.70669 0.00000
- 0.00000 0.00000 2.31123 0.00000 0.00000 2.31123
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47687
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70005 *10**21 V / m**2
- V20 TOT/SRF= 2.33831 -0.99701
- V22 TOT/SRF= 0.03095 -0.01046
- V22M TOT/SRF= -0.18116 -0.00028
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31907 -0.18116 0.00000 -1.16624 0.00000 0.00000
- -0.18116 -1.38098 0.00000 0.00000 -1.53381 0.00000
- 0.00000 0.00000 2.70005 0.00000 0.00000 2.70005
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8436 0.0000
- -0.8436 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13614
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63513 *10**21 V / m**2
- V20 TOT/SRF= -1.21724 0.50200
- V22 TOT/SRF= 1.93236 -0.86203
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63513 0.00000 0.00000 2.63513 0.00000 0.00000
- 0.00000 -1.22959 0.00000 0.00000 -1.22959 0.00000
- 0.00000 0.00000 -1.40554 0.00000 0.00000 -1.40554
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06677
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90551 *10**21 V / m**2
- V20 TOT/SRF= -1.16101 0.53933
- V22 TOT/SRF= 1.23520 -0.95280
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90551 0.00000 0.00000 1.90551 0.00000 0.00000
- 0.00000 -0.56489 0.00000 0.00000 -0.56489 0.00000
- 0.00000 0.00000 -1.34062 0.00000 0.00000 -1.34062
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40710
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77928 *10**21 V / m**2
- V20 TOT/SRF= -1.21828 0.48676
- V22 TOT/SRF= 2.07591 -0.88582
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77928 0.00000 0.00000 2.77928 0.00000 0.00000
- 0.00000 -1.37254 0.00000 0.00000 -1.37254 0.00000
- 0.00000 0.00000 -1.40674 0.00000 0.00000 -1.40674
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01231
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91613 *10**21 V / m**2
- V20 TOT/SRF= -1.30520 0.50417
- V22 TOT/SRF= 2.16257 -0.84690
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91613 0.00000 0.00000 2.91613 0.00000 0.00000
- 0.00000 -1.40901 0.00000 0.00000 -1.40901 0.00000
- 0.00000 0.00000 -1.50711 0.00000 0.00000 -1.50711
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03364
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66386 *10**21 V / m**2
- V20 TOT/SRF= -1.09790 0.50145
- V22 TOT/SRF= 2.02999 -0.86348
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66386 0.00000 0.00000 2.66386 0.00000 0.00000
- 0.00000 -1.39611 0.00000 0.00000 -1.39611 0.00000
- 0.00000 0.00000 -1.26774 0.00000 0.00000 -1.26774
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04819
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81678 *10**21 V / m**2
- V20 TOT/SRF= -1.22272 0.49599
- V22 TOT/SRF= 2.11084 -0.85695
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81678 0.00000 0.00000 2.81678 0.00000 0.00000
- 0.00000 -1.40490 0.00000 0.00000 -1.40490 0.00000
- 0.00000 0.00000 -1.41188 0.00000 0.00000 -1.41188
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90262 *10**21 V / m**2
- V20 TOT/SRF= -1.29113 0.48537
- V22 TOT/SRF= 2.15718 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90262 0.00000 0.00000 2.90262 0.00000 0.00000
- 0.00000 -1.41174 0.00000 0.00000 -1.41174 0.00000
- 0.00000 0.00000 -1.49087 0.00000 0.00000 -1.49087
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02726
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61298 *10**21 V / m**2
- V20 TOT/SRF= 2.26291 -1.00628
- V22 TOT/SRF= 0.02297 0.01016
- V22M TOT/SRF= -0.04272 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28352 -0.04272 0.00000 -1.25799 0.00000 0.00000
- -0.04272 -1.32946 0.00000 0.00000 -1.35500 0.00000
- 0.00000 0.00000 2.61298 0.00000 0.00000 2.61298
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5978 0.0000
- -0.5978 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03713
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38541 *10**21 V / m**2
- V20 TOT/SRF= 2.06582 -1.02356
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19270 0.00000 0.00000 -1.19270 0.00000 0.00000
- 0.00000 -1.19270 0.00000 0.00000 -1.19270 0.00000
- 0.00000 0.00000 2.38541 0.00000 0.00000 2.38541
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.631573394 0.000000000 0.000000000 -188.631573394
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.365118193 -52.795586988 -16.671001983 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.287504833 35.248507685 14.949104734 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.865566308 -4.400176035 -17.315221927 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.168975949 0.000000000 0.000000000 9.168975949
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.111608371 0.000000000 0.000000000 48.111608371
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.026526057 0.000000000 0.000000000 -4.026526057
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.310680420 0.000000000 0.000000000 -15.310680420
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.370869197 0.000000000 0.000000000 11.370869197
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.046616083 0.000000000 0.000000000 1.046616083
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.299665904 0.000000000 0.000000000 6.299665904
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.608724569 5.110470297 6.927714778 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708181E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708181E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904056E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904056E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907083E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907083E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866838E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866838E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893988E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893988E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146311E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146311E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892951E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892951E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884176E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884176E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912215E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912215E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889877E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889877E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887221E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887221E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955154E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955154E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977231E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977231E-03
-:DEN : DENSITY INTEGRAL = -1608.20693010 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69370 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83351 -2.69370 -1.13981 v5,v5c,v5x -0.00898 0.12968 -0.13867
-:VZERY:v0,v0c,v0x -0.17547 0.00000 -0.17547 v5,v5c,v5x -0.17547 0.00000 -0.17547
-:VZERX:v0,v0c,v0x -0.27554 -0.08304 -0.19251 v5,v5c,v5x -0.12051 0.04148 -0.16198
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642731 -1.6011454 -1.6011454 -1.5965131 -1.5965131
-:EIG00006: -1.5955038 -1.5630504 -1.4624813 -1.4616540 -1.4616540
-:EIG00011: -1.4551579 -1.4551579 -1.4313787 -1.3947793 -1.3947793
-:EIG00016: -1.3932421 -1.3868151 -1.3868151 -1.3284205 -1.2344141
-:EIG00021: -1.2327846 -1.2327846 -1.2292333 -1.2292333 -1.1866081
-:EIG00026: -1.1573298 -1.1571084 -1.1571084 -1.1370936 -1.1370936
-:EIG00031: -1.0990527 -1.0580169 -1.0569522 -1.0569522 -1.0364606
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-:EIG01196: 2.2446986 2.2448206 2.2448206 2.2489625 2.2489625
-
-:EIG01201: 2.2497530 2.2527311 2.2527311 2.2544118 2.2558001
-:EIG01206: 2.2558001 2.2566337 2.2576958 2.2603476 2.2603476
-:EIG01211: 2.2717746 2.2717746 2.2722742 2.2739604 2.2739604
-:EIG01216: 2.2749598 2.2930416 2.3049895 2.3049895 2.3065625
-:EIG01221: 2.3104014 2.3104014 2.3369733 2.3410650 2.3410650
-:EIG01226: 2.3436410 2.3436410 2.3443145 2.3465205 2.3485208
-:EIG01231: 2.3489661 2.3489661 2.3509535 2.3511480 2.3511480
-:EIG01236: 2.3547066 2.3560316 2.3560316 2.3565963 2.3565963
-:EIG01241: 2.3609637 2.3789185 2.3789185 2.3792979 2.3810275
-:EIG01246: 2.3810275 2.3867507 2.3946440 2.3948046 2.3948046
-
-:EIG01251: 2.3955497 2.3955497 2.3970028 2.3970028 2.3981072
-:EIG01256: 2.3985223 2.3985970 2.3992368 2.3992368 2.3996963
-:EIG01261: 2.3997718 2.3997718 2.4021413 2.4021413 2.4046004
-:EIG01266: 2.4046004 2.4099311 2.4099311 2.4100642 2.4127853
-:EIG01271: 2.4129897 2.4129897 2.4132980 2.4135178 2.4135178
-:EIG01276: 2.4143361 2.4161129 2.4161129 2.4164213 2.4177698
-:EIG01281: 2.4179755 2.4179755 2.4186393 2.4186393 2.4198836
-:EIG01286: 2.4198836 2.4203716 2.4208334 2.4208334 2.4216044
-:EIG01291: 2.4216044 2.4232275 2.4243919 2.4278369 2.4278369
-:EIG01296: 2.4316910 2.4360421 2.4399704 2.4403689 2.4403689
-
-:EIG01301: 2.4409666 2.4422944 2.4422944 2.4424765 2.4424765
-:EIG01306: 2.4431898 2.4431898 2.4450439 2.4510304 2.4510304
-:EIG01311: 2.4521111 2.4522706 2.4522706 2.4542321 2.4558325
-:EIG01316: 2.4558325 2.4606955 2.4620349 2.4620538 2.4620538
-:EIG01321: 2.4672280 2.4679294 2.4679294 2.4689993 2.4689993
-:EIG01326: 2.4696840 2.4713287 2.4713287 2.4726230 2.4729604
-:EIG01331: 2.4729604 2.4752086 2.4752086 2.4781107 2.4804838
-:EIG01336: 2.4830421 2.4830421 2.4839012 2.4889538 2.4906435
-:EIG01341: 2.4906435 2.4912381 2.4912381 2.4971678
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454889 -0.398942 2.00000000
-:BAN00090: 90 -0.437558 -0.396885 2.00000000
-:BAN00091: 91 -0.433546 -0.390947 2.00000000
-:BAN00092: 92 -0.395731 -0.369699 2.00000000
-:BAN00093: 93 -0.383146 -0.307569 2.00000000
-:BAN00094: 94 -0.382632 -0.307569 2.00000000
-:BAN00095: 95 -0.375957 -0.307260 2.00000000
-:BAN00096: 96 -0.340191 -0.299904 2.00000000
-:BAN00097: 97 -0.305814 -0.268435 2.00000000
-:BAN00098: 98 -0.221740 -0.204627 1.89903821
-:BAN00099: 99 -0.205141 -0.193382 0.10096179
-:BAN00100: 100 -0.197558 -0.193382 0.00000000
-:BAN00101: 101 -0.156405 -0.100089 0.00000000
-:BAN00102: 102 -0.099439 -0.071650 0.00000000
-:BAN00103: 103 -0.098580 -0.058627 0.00000000
-:BAN00104: 104 -0.090782 -0.043052 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050974314
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.827939
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1746 1.1461 -0.6430 0.0208 -0.8144 0.0030 -0.8275
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45418 -5.10280 4.64862 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970084
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7360 0.0303 -0.7445 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53590 -0.50737 -2.55083 4.08673 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970602
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7286 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48457 -0.12203 -2.64780 4.13235 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981029
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21180 -0.19179 -2.30302 4.51482 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980962
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7223 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46463 -2.13428 -2.33035 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992254
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83881 -1.52027 -2.31854 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987353
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61773 -2.31745 -2.30027 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982038
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72884 -2.29370 -2.43513 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.983010
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49728 -2.31447 -2.18277 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983673
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62943 -2.30990 -2.31955 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982667
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71154 -2.32202 -2.38951 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984897
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7525 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21601 -0.05205 -2.23966 4.45570 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986239
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.244779 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 195.999999
-
-:SUM : SUM OF EIGENVALUES = -172.880653223
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.060289618 0.000000000 0.000000000 163.060289618
-
-:1S 001: 1S -19.801452258 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.216138149 2.275906429 21.093713943 0.000000000
-
-:1S 002: 1S -19.739691238 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.493099760 -35.245306232 -4.186707440 0.000000000
-
-:1S 003: 1S -19.734670271 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.700570714 -0.958959408 13.666968747 0.000000000
-
-:1S 004: 1S -19.721547564 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.159240874 0.000000000 0.000000000 -5.159240874
-
-:1S 005: 1S -19.719934194 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.626346765 0.000000000 0.000000000 -13.626346765
-
-:1S 006: 1S -19.705255992 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.345975883 0.000000000 0.000000000 1.345975883
-
-:1S 007: 1S -19.720633967 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.287978368 0.000000000 0.000000000 6.287978368
-
-:1S 008: 1S -19.714726889 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.561381876 0.000000000 0.000000000 -6.561381876
-
-:1S 009: 1S -19.718074602 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.344855135 0.000000000 0.000000000 -0.344855135
-
-:1S 010: 1S -19.718108087 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.475341713 0.000000000 0.000000000 -4.475341713
-
-:1S 011: 1S -19.711757561 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.280837285 -3.254761596 -4.158577807 0.000000000
-
-:1S 012: 1S -19.710596833 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700880354 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778007 0.000000 122.811057 127.589065
-:RTO002: 2 4.611221 0.000000 122.765175 127.376396
-:RTO003: 3 4.610191 0.000000 122.763686 127.373877
-:RTO004: 4 4.607478 0.000000 122.759039 127.366517
-:RTO005: 5 4.605653 0.000000 122.758788 127.364440
-:RTO006: 6 4.606463 0.000000 122.752307 127.358771
-:RTO007: 7 4.610185 0.000000 122.755724 127.365909
-:RTO008: 8 4.610608 0.000000 122.758561 127.369169
-:RTO009: 9 4.604278 0.000000 122.757788 127.362066
-:RTO010: 10 4.607985 0.000000 122.757656 127.365640
-:RTO011: 11 4.610080 0.000000 122.758168 127.368249
-:RTO012: 12 4.601888 0.000000 122.756911 127.358799
-:RTO013: 13 4.590483 0.000000 122.756820 127.347303
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4143873
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8276986
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698394
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703585
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807843
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807161
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9920077
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871051
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817919
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827626
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834260
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824219
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846503
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859933
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4338004
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217105
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692971
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704408
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808081
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813035
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928168
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872362
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819365
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834317
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835591
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825590
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853792
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869884
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072066
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006434
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001622
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000466
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007069
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009714
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001532
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001669
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008002
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001543
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001583
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008707
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011889
-
-:DIS : CHARGE DISTANCE ( 0.0072066 for atom 1 spin 1) 0.0008669
-:BIG check (qbig,qrms,qtot) 0.240D-02 0.132D-02 0.867D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 25 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70134 DISTAN 1.093E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.728E-02 %
- Step History
- 1 1.5548E-01 9.6394E-01 1.6271E-02 1.0000E+00
- 2 1.5691E-01 9.7029E-01 1.3758E-02 1.0000E+00
- 3 1.5943E-01 9.7721E-01 1.3954E-02 1.0000E+00
- 4 1.6327E-01 1.0452E+00 7.2854E-03 1.0000E+00
- 5 1.6085E-01 9.9263E-01 3.0727E-03 1.0000E+00
- 6 1.6091E-01 9.5777E-01 3.1164E-03 1.0000E+00
- 7 1.6421E-01 1.0402E+00 4.4172E-03 1.0000E+00
- 8 1.6245E-01 1.0402E+00 4.1599E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 17
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.665848E+00 0.000000E+00 6.723431E-01 6.723193E+00 9.410976E+00 0.000000E+00
- 2 4.991024E-01 0.000000E+00 6.034622E-01 8.158441E-01 1.307088E+00 0.000000E+00
- 3 2.455301E-01 0.000000E+00 6.019915E-01 3.590200E-01 6.111212E-01 0.000000E+00
- 4 1.905389E-02 0.000000E+00 4.647962E-03 4.935760E-02 6.921676E-02 0.000000E+00
- 5 7.606437E-03 0.000000E+00 5.454150E-01 3.068320E-02 2.952953E-02 0.000000E+00
- 6 1.360463E-03 0.000000E+00 4.733782E-01 1.556104E-02 7.370214E-03 0.000000E+00
- 7 1.083476E-07 0.000000E+00 4.630827E-03 6.340598E-03 3.259219E-03 0.000000E+00
- 8 5.919854E-05 0.000000E+00 5.326921E-01 1.575154E-07 3.268026E-07 0.000000E+00
-
-:INFO : <Y>/<S> 0.172D+01 0.252D+01
-:INFO : Ratio Explained 2.196E-06
-Expected diagonalization 4.9511E-07 2.5000E-04
-:INFO : Singular value 9.580E+00 Weight 1.000E+00 Projections -1.154E-04 2.737E-02
-:INFO : Singular value 1.310E+00 Weight 1.000E+00 Projections 7.644E-04 3.885E-03
-:INFO : Singular value 6.164E-01 Weight 1.000E+00 Projections -6.784E-04 6.282E-04
-:INFO : Singular value 6.986E-02 Weight 1.000E+00 Projections 3.636E-02 -1.151E-02
-:INFO : Singular value 3.062E-02 Weight 9.999E-01 Projections 5.044E-04 -1.237E-02
-:INFO : Singular value 8.391E-03 Weight 9.991E-01 Projections -1.301E-04 2.840E-03
-:INFO : Singular value 2.658E-03 Weight 9.912E-01 Projections 3.619E-02 -3.968E-02
-:INFO : Singular value 3.268E-07 Weight 1.709E-06 Projections 3.481E-04 7.209E-07
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 179.29 8.896E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.78 6.374E+02
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.162D+00 0.200D+00 0.321D+02 0.162D+00
-:DIRM : MEMORY 8/8 RESCALE 9.75 RED 0.997 PRED 0.004 NEXT 0.005 COND 1.20E+00
-:INFOA : Angle MSEC to MSR1 Full 173.21
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 5.314E-04 |PRATT|= 5.011E-02 ANGLE= 148.7 DEGREES
-:DIRQ : |MSR1|= 5.543E-04 |PRATT|= 5.011E-02 ANGLE= 148.8 DEGREES
-:DIR : |MSR1|= 7.679E-04 |PRATT|= 7.086E-02 ANGLE= 148.7 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.162 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4339057
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216922
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692909
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704399
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808057
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813049
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928209
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872340
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819333
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834344
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835565
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825571
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853808
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869906
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707620
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.571 0.000 0.000 -25.571 partial forces
-:FOR002: 2.ATOM 50.713 -50.520 4.423 0.000 partial forces
-:FOR003: 3.ATOM 10.762 0.003 10.762 0.000 partial forces
-:FOR004: 4.ATOM 6.483 -5.359 -3.648 0.000 partial forces
-:FOR005: 5.ATOM 4.010 0.000 0.000 4.010 partial forces
-:FOR006: 6.ATOM 34.485 0.000 0.000 34.485 partial forces
-:FOR007: 7.ATOM 2.681 0.000 0.000 -2.681 partial forces
-:FOR008: 8.ATOM 9.023 0.000 0.000 -9.023 partial forces
-:FOR009: 9.ATOM 4.809 0.000 0.000 4.809 partial forces
-:FOR010: 10.ATOM 0.702 0.000 0.000 0.702 partial forces
-:FOR011: 11.ATOM 1.824 0.000 0.000 1.824 partial forces
-:FOR012: 12.ATOM 3.333 1.856 2.769 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.786 22.145 0.000 partial forces
-:FCA002: 2.ATOM -50.520 4.423 0.000 partial forces
-:FCA003: 3.ATOM 0.003 10.762 0.000 partial forces
-:FCA004: 4.ATOM -5.359 -3.648 0.000 partial forces
-:FCA005: 5.ATOM 2.005 3.473 0.000 partial forces
-:FCA006: 6.ATOM 17.243 29.865 0.000 partial forces
-:FCA007: 7.ATOM -2.681 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.511 -7.814 0.000 partial forces
-:FCA009: 9.ATOM 4.809 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.351 0.608 0.000 partial forces
-:FCA011: 11.ATOM 1.824 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.856 2.769 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.763587572 14.763587572 0.000000000 partial forces
-:FGL002: 2.ATOM -58.335102340 -24.744839210 0.000000000 partial forces
-:FGL003: 3.ATOM 0.003696720 10.764245654 0.000000000 partial forces
-:FGL004: 4.ATOM -6.188196581 -6.742351471 0.000000000 partial forces
-:FGL005: 5.ATOM 2.315021625 4.630043250 0.000000000 partial forces
-:FGL006: 6.ATOM 19.910075071 39.820150143 0.000000000 partial forces
-:FGL007: 7.ATOM -3.095232729 -1.547616365 0.000000000 partial forces
-:FGL008: 8.ATOM -5.209259459 -10.418518917 0.000000000 partial forces
-:FGL009: 9.ATOM 5.553517599 2.776758799 0.000000000 partial forces
-:FGL010: 10.ATOM 0.405161872 0.810323744 0.000000000 partial forces
-:FGL011: 11.ATOM 2.106548126 1.053274063 0.000000000 partial forces
-:FGL012: 12.ATOM 2.142787836 3.840530889 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE027: 27. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11498E+01
-:EFG001: EFG = 4.76181 *10**21 V / m**2
- V20 TOT/SRF= 4.12385 0.19396
- V22 TOT/SRF= 1.25602 -1.00299
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12488 0.00000 0.00000 -1.12488 0.00000 0.00000
- 0.00000 -3.63692 0.00000 0.00000 -3.63692 0.00000
- 0.00000 0.00000 4.76181 0.00000 0.00000 4.76181
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52754
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22256 *10**21 V / m**2
- V20 TOT/SRF= 1.92479 -1.05271
- V22 TOT/SRF= 0.36897 -0.09774
- V22M TOT/SRF= -0.54451 -0.04469
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74231 -0.54451 0.00000 -0.45354 0.00000 0.00000
- -0.54451 -1.48025 0.00000 0.00000 -1.76902 0.00000
- 0.00000 0.00000 2.22256 0.00000 0.00000 2.22256
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5303 0.0000
- -0.5303 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59188
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31075 *10**21 V / m**2
- V20 TOT/SRF= 2.00117 -1.00576
- V22 TOT/SRF= 0.54367 -0.00445
- V22M TOT/SRF= -0.09181 0.02150
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61170 -0.09181 0.00000 -0.60400 0.00000 0.00000
- -0.09181 -1.69905 0.00000 0.00000 -1.70674 0.00000
- 0.00000 0.00000 2.31075 0.00000 0.00000 2.31075
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0838 0.0000
- -0.0838 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47722
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70000 *10**21 V / m**2
- V20 TOT/SRF= 2.33827 -0.99702
- V22 TOT/SRF= 0.03094 -0.01046
- V22M TOT/SRF= -0.18126 -0.00029
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31906 -0.18126 0.00000 -1.16612 0.00000 0.00000
- -0.18126 -1.38093 0.00000 0.00000 -1.53388 0.00000
- 0.00000 0.00000 2.70000 0.00000 0.00000 2.70000
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8438 0.0000
- -0.8438 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13621
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63487 *10**21 V / m**2
- V20 TOT/SRF= -1.21715 0.50201
- V22 TOT/SRF= 1.93215 -0.86206
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63487 0.00000 0.00000 2.63487 0.00000 0.00000
- 0.00000 -1.22943 0.00000 0.00000 -1.22943 0.00000
- 0.00000 0.00000 -1.40544 0.00000 0.00000 -1.40544
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06680
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90480 *10**21 V / m**2
- V20 TOT/SRF= -1.16089 0.53935
- V22 TOT/SRF= 1.23457 -0.95287
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90480 0.00000 0.00000 1.90480 0.00000 0.00000
- 0.00000 -0.56433 0.00000 0.00000 -0.56433 0.00000
- 0.00000 0.00000 -1.34048 0.00000 0.00000 -1.34048
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40747
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77932 *10**21 V / m**2
- V20 TOT/SRF= -1.21833 0.48676
- V22 TOT/SRF= 2.07591 -0.88582
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77932 0.00000 0.00000 2.77932 0.00000 0.00000
- 0.00000 -1.37251 0.00000 0.00000 -1.37251 0.00000
- 0.00000 0.00000 -1.40680 0.00000 0.00000 -1.40680
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01234
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91614 *10**21 V / m**2
- V20 TOT/SRF= -1.30515 0.50418
- V22 TOT/SRF= 2.16261 -0.84690
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91614 0.00000 0.00000 2.91614 0.00000 0.00000
- 0.00000 -1.40908 0.00000 0.00000 -1.40908 0.00000
- 0.00000 0.00000 -1.50706 0.00000 0.00000 -1.50706
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03360
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66355 *10**21 V / m**2
- V20 TOT/SRF= -1.09773 0.50147
- V22 TOT/SRF= 2.02978 -0.86350
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66355 0.00000 0.00000 2.66355 0.00000 0.00000
- 0.00000 -1.39601 0.00000 0.00000 -1.39601 0.00000
- 0.00000 0.00000 -1.26754 0.00000 0.00000 -1.26754
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04823
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81685 *10**21 V / m**2
- V20 TOT/SRF= -1.22276 0.49599
- V22 TOT/SRF= 2.11090 -0.85694
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81685 0.00000 0.00000 2.81685 0.00000 0.00000
- 0.00000 -1.40494 0.00000 0.00000 -1.40494 0.00000
- 0.00000 0.00000 -1.41192 0.00000 0.00000 -1.41192
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90264 *10**21 V / m**2
- V20 TOT/SRF= -1.29117 0.48536
- V22 TOT/SRF= 2.15719 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90264 0.00000 0.00000 2.90264 0.00000 0.00000
- 0.00000 -1.41173 0.00000 0.00000 -1.41173 0.00000
- 0.00000 0.00000 -1.49091 0.00000 0.00000 -1.49091
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02728
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61276 *10**21 V / m**2
- V20 TOT/SRF= 2.26272 -1.00630
- V22 TOT/SRF= 0.02298 0.01016
- V22M TOT/SRF= -0.04275 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28340 -0.04275 0.00000 -1.25784 0.00000 0.00000
- -0.04275 -1.32937 0.00000 0.00000 -1.35492 0.00000
- 0.00000 0.00000 2.61276 0.00000 0.00000 2.61276
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5977 0.0000
- -0.5977 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03715
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38518 *10**21 V / m**2
- V20 TOT/SRF= 2.06563 -1.02358
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19259 0.00000 0.00000 -1.19259 0.00000 0.00000
- 0.00000 -1.19259 0.00000 0.00000 -1.19259 0.00000
- 0.00000 0.00000 2.38518 0.00000 0.00000 2.38518
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.856801428 0.000000000 0.000000000 -188.856801428
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.403345855 -52.813916182 -16.739802550 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.336550759 35.297618283 14.958919336 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.879107402 -4.402899608 -17.328501277 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.183922521 0.000000000 0.000000000 9.183922521
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.129260153 0.000000000 0.000000000 48.129260153
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.019906153 0.000000000 0.000000000 -4.019906153
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.290645463 0.000000000 0.000000000 -15.290645463
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.376948574 0.000000000 0.000000000 11.376948574
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.042747650 0.000000000 0.000000000 1.042747650
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.305936113 0.000000000 0.000000000 6.305936113
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.611256144 5.115954246 6.926813446 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707936E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707936E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903824E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903824E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907124E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907124E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866806E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866806E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893984E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893984E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146335E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146335E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892901E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892901E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884105E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884105E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912209E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912209E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889842E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889842E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887195E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887195E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955131E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955131E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977227E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977227E-03
-:DEN : DENSITY INTEGRAL = -1608.20536614 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69371 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83352 -2.69371 -1.13981 v5,v5c,v5x -0.00905 0.12968 -0.13873
-:VZERY:v0,v0c,v0x -0.17547 0.00000 -0.17547 v5,v5c,v5x -0.17547 0.00000 -0.17547
-:VZERX:v0,v0c,v0x -0.27556 -0.08303 -0.19253 v5,v5c,v5x -0.12053 0.04147 -0.16201
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642739 -1.6011502 -1.6011502 -1.5965147 -1.5965147
-:EIG00006: -1.5954976 -1.5630642 -1.4624846 -1.4616569 -1.4616569
-:EIG00011: -1.4551622 -1.4551622 -1.4313777 -1.3947848 -1.3947848
-:EIG00016: -1.3932423 -1.3868200 -1.3868200 -1.3284320 -1.2344217
-:EIG00021: -1.2327846 -1.2327846 -1.2292398 -1.2292398 -1.1866106
-:EIG00026: -1.1573325 -1.1571117 -1.1571117 -1.1370975 -1.1370975
-:EIG00031: -1.0990578 -1.0580196 -1.0569563 -1.0569563 -1.0364680
-:EIG00036: -1.0364680 -0.9591810 -0.8804970 -0.8804970 -0.8804337
-:EIG00041: -0.8739456 -0.8739456 -0.8673604 -0.8658429 -0.8631967
-:EIG00046: -0.8631967 -0.8283229 -0.8283229 -0.7742008 -0.7624616
-
-:EIG00051: -0.7587084 -0.7568663 -0.7568663 -0.7294313 -0.7294313
-:EIG00056: -0.7132417 -0.6844108 -0.6844108 -0.6806264 -0.6806264
-:EIG00061: -0.6803969 -0.6698634 -0.6688617 -0.6688617 -0.6653719
-:EIG00066: -0.6653719 -0.6652914 -0.6650303 -0.6626154 -0.6626154
-:EIG00071: -0.6467585 -0.5840191 -0.5840191 -0.5427131 -0.5360980
-:EIG00076: -0.5360980 -0.5323474 -0.5256722 -0.5245088 -0.5245088
-:EIG00081: -0.5217676 -0.5217676 -0.5118616 -0.4979007 -0.4566913
-:EIG00086: -0.4566913 -0.4563073 -0.4548923 -0.4548923 -0.4335482
-:EIG00091: -0.4335482 -0.3957383 -0.3075696 -0.3075696 -0.3072641
-:EIG00096: -0.3058183 -0.3058183 -0.2210720 -0.1934454 -0.1934454
-
-:EIG00101: -0.1000929 -0.0985782 -0.0985782 -0.0907882 -0.0907882
-:EIG00106: -0.0374375 0.0420611 0.0420611 0.0468467 0.0489849
-:EIG00111: 0.0524957 0.0524957 0.1020002 0.1090143 0.1093473
-:EIG00116: 0.1411263 0.1411427 0.1411427 0.1441388 0.1441388
-:EIG00121: 0.1535214 0.1722701 0.1792908 0.1792908 0.1855514
-:EIG00126: 0.1855514 0.1887408 0.1977938 0.1984496 0.1984496
-:EIG00131: 0.2001867 0.2001867 0.2012419 0.2040722 0.2064513
-:EIG00136: 0.2064513 0.2067731 0.2067731 0.2087756 0.2133805
-:EIG00141: 0.2821592 0.2828128 0.2846231 0.2846231 0.2851265
-:EIG00146: 0.2851265 0.3069478 0.3078157 0.3078157 0.3099501
-
-:EIG00151: 0.3099501 0.3130453 0.3251531 0.3307976 0.3313994
-:EIG00156: 0.3313994 0.3332612 0.3332612 0.3383365 0.3393353
-:EIG00161: 0.3393353 0.3402187 0.3431335 0.3465889 0.3465889
-:EIG00166: 0.3669617 0.3871480 0.3893754 0.3893754 0.3894309
-:EIG00171: 0.3897704 0.3897704 0.3928363 0.3995894 0.3995894
-:EIG00176: 0.4007652 0.4007652 0.4011975 0.4023411 0.4059409
-:EIG00181: 0.4059409 0.4064853 0.4100388 0.4100388 0.4247957
-:EIG00186: 0.4263439 0.4263439 0.4281497 0.4281497 0.4285819
-:EIG00191: 0.4338537 0.4338537 0.4344468 0.4344468 0.4348235
-:EIG00196: 0.4389587 0.4419849 0.4501089 0.4501089 0.4618742
-
-:EIG00201: 0.4618742 0.4654726 0.4654726 0.4656355 0.4732109
-:EIG00206: 0.4732109 0.4739709 0.4739709 0.4743434 0.4745303
-:EIG00211: 0.4813857 0.4826052 0.4826052 0.4850654 0.4850654
-:EIG00216: 0.4875686 0.4876543 0.4876543 0.4880712 0.4880712
-:EIG00221: 0.4883681 0.4885976 0.4959296 0.4973725 0.4973725
-:EIG00226: 0.4988827 0.4988827 0.4991896 0.5005893 0.5005893
-:EIG00231: 0.5018220 0.5023293 0.5023293 0.5062846 0.5572403
-:EIG00236: 0.5692593 0.5714440 0.5714440 0.5716062 0.5722030
-:EIG00241: 0.5722030 0.5939263 0.5969509 0.5972946 0.5972946
-:EIG00246: 0.5987584 0.5987584 0.5997478 0.6014238 0.6014238
-
-:EIG00251: 0.6051878 0.6051878 0.6056412 0.6067311 0.6070725
-:EIG00256: 0.6185215 0.6185215 0.6191246 0.6193538 0.6193538
-:EIG00261: 0.6193701 0.6242154 0.6264749 0.6264749 0.6307697
-:EIG00266: 0.6311987 0.6311987 0.6325349 0.6358363 0.6358363
-:EIG00271: 0.6463231 0.6473618 0.6473618 0.6508601 0.6508601
-:EIG00276: 0.6511934 0.6522695 0.6522695 0.6664287 0.6747412
-:EIG00281: 0.6747412 0.6751944 0.6751944 0.6758459 0.6758469
-:EIG00286: 0.6818679 0.6870598 0.6870598 0.6882114 0.6882114
-:EIG00291: 0.6890409 0.6895715 0.6895715 0.6921078 0.6935071
-:EIG00296: 0.6935071 0.6957029 0.7000709 0.7002120 0.7007621
-
-:EIG00301: 0.7012374 0.7012374 0.7022334 0.7022334 0.7060748
-:EIG00306: 0.7123864 0.7132765 0.7132765 0.7143845 0.7143845
-:EIG00311: 0.7144536 0.7173468 0.7173468 0.7176783 0.7181149
-:EIG00316: 0.7181149 0.7185610 0.7185610 0.7247083 0.7669987
-:EIG00321: 0.7677951 0.7677951 0.7686263 0.7691122 0.7691122
-:EIG00326: 0.7748080 0.7751587 0.7768826 0.7768826 0.7781497
-:EIG00331: 0.7781497 0.7784989 0.7849505 0.7869757 0.7876951
-:EIG00336: 0.7876951 0.7878116 0.7878116 0.7885991 0.7885991
-:EIG00341: 0.7888400 0.7894150 0.7894783 0.7894783 0.7998918
-:EIG00346: 0.8077270 0.8081459 0.8081459 0.8086819 0.8086819
-
-:EIG00351: 0.8097300 0.8097300 0.8099777 0.8102623 0.8115437
-:EIG00356: 0.8115437 0.8146410 0.8146410 0.8366558 0.8550370
-:EIG00361: 0.8588160 0.8588160 0.8626469 0.8626469 0.8631841
-:EIG00366: 0.8633716 0.8634553 0.8634553 0.8650392 0.8650392
-:EIG00371: 0.8691082 0.8691082 0.8694024 0.8719412 0.8758159
-:EIG00376: 0.8758159 0.8768483 0.8768483 0.8778697 0.8779281
-:EIG00381: 0.8782281 0.8800847 0.8805667 0.8805667 0.8822380
-:EIG00386: 0.8825507 0.8825507 0.9019950 0.9019950 0.9027326
-:EIG00391: 0.9027326 0.9030656 0.9030656 0.9036681 0.9038895
-:EIG00396: 0.9045884 0.9052588 0.9052588 0.9074525 0.9077807
-
-:EIG00401: 0.9088225 0.9088225 0.9109605 0.9109605 0.9115307
-:EIG00406: 0.9208741 0.9208741 0.9224212 0.9276691 0.9276691
-:EIG00411: 0.9285089 0.9291020 0.9291020 0.9513342 0.9575241
-:EIG00416: 0.9575241 0.9583302 0.9583795 0.9587341 0.9587341
-:EIG00421: 0.9603987 0.9603987 0.9631441 0.9699245 0.9699245
-:EIG00426: 0.9801400 0.9803591 0.9803591 0.9809676 0.9832752
-:EIG00431: 0.9832752 0.9936301 0.9954039 0.9962991 0.9962991
-:EIG00436: 0.9963898 0.9974844 0.9974844 0.9979942 0.9994904
-:EIG00441: 0.9994904 1.0017570 1.0017570 1.0039391 1.0114065
-:EIG00446: 1.0114065 1.0115393 1.0134145 1.0134145 1.0163248
-
-:EIG00451: 1.0221142 1.0221142 1.0239937 1.0270711 1.0326864
-:EIG00456: 1.0326864 1.0332962 1.0332962 1.0352633 1.0352633
-:EIG00461: 1.0357057 1.0371857 1.0373606 1.0411884 1.0411884
-:EIG00466: 1.0465559 1.0465559 1.0497440 1.0579533 1.0610022
-:EIG00471: 1.0611602 1.0611602 1.0623470 1.0623470 1.0643251
-:EIG00476: 1.0643297 1.0643297 1.0713335 1.0713335 1.0804225
-:EIG00481: 1.0975570 1.1298075 1.1298521 1.1298521 1.1340034
-:EIG00486: 1.1340034 1.1493728 1.1526919 1.1526919 1.1557704
-:EIG00491: 1.1563460 1.1563460 1.1573079 1.1585497 1.1585497
-:EIG00496: 1.1594315 1.1594315 1.1664313 1.1755763 1.1821999
-
-:EIG00501: 1.1840769 1.1840769 1.1846795 1.1849317 1.1849317
-:EIG00506: 1.1887703 1.1937040 1.1996987 1.1996987 1.2015962
-:EIG00511: 1.2040636 1.2040636 1.2081418 1.2081418 1.2093101
-:EIG00516: 1.2093101 1.2094619 1.2119335 1.2124255 1.2132737
-:EIG00521: 1.2132737 1.2146663 1.2146968 1.2146968 1.2151003
-:EIG00526: 1.2151003 1.2165335 1.2165335 1.2185802 1.2231629
-:EIG00531: 1.2231629 1.2237141 1.2238995 1.2272620 1.2273663
-:EIG00536: 1.2273663 1.2286333 1.2286333 1.2311361 1.2378497
-:EIG00541: 1.2378497 1.2392077 1.2403640 1.2404001 1.2404001
-:EIG00546: 1.2405177 1.2410799 1.2410799 1.2412545 1.2412545
-
-:EIG00551: 1.2416699 1.2432205 1.2434309 1.2434309 1.2508954
-:EIG00556: 1.2508954 1.2545925 1.2590554 1.2714079 1.2714079
-:EIG00561: 1.2729975 1.2739961 1.2739961 1.2776092 1.2779618
-:EIG00566: 1.2779618 1.2799284 1.2808343 1.2808343 1.2821417
-:EIG00571: 1.2951588 1.2958130 1.2978385 1.2978385 1.2999066
-:EIG00576: 1.2999066 1.3016511 1.3016511 1.3039358 1.3155104
-:EIG00581: 1.3159893 1.3159893 1.3170965 1.3197247 1.3197247
-:EIG00586: 1.3226360 1.3226360 1.3242910 1.3242910 1.3250021
-:EIG00591: 1.3262897 1.3271001 1.3271001 1.3311931 1.3341374
-:EIG00596: 1.3361963 1.3361963 1.3480220 1.3481933 1.3482126
-
-:EIG00601: 1.3482126 1.3488671 1.3488671 1.3497138 1.3497138
-:EIG00606: 1.3501724 1.3501724 1.3509322 1.3509322 1.3513608
-:EIG00611: 1.3584581 1.3584581 1.3590009 1.3607545 1.3622813
-:EIG00616: 1.3622813 1.3632149 1.3645556 1.3708412 1.3708412
-:EIG00621: 1.3711229 1.3720476 1.3720476 1.3732933 1.3732933
-:EIG00626: 1.3742173 1.3759874 1.3759874 1.3764019 1.3768294
-:EIG00631: 1.3783869 1.3783869 1.3793488 1.3818717 1.3819825
-:EIG00636: 1.3819825 1.3840878 1.3840878 1.3847000 1.3847474
-:EIG00641: 1.3847474 1.3848349 1.3848349 1.3850499 1.3906097
-:EIG00646: 1.3963807 1.3963807 1.3969847 1.4167118 1.4171503
-
-:EIG00651: 1.4171503 1.4173811 1.4200865 1.4264720 1.4264720
-:EIG00656: 1.4273911 1.4273911 1.4320698 1.4320698 1.4327386
-:EIG00661: 1.4346527 1.4346527 1.4352823 1.4352823 1.4357075
-:EIG00666: 1.4369799 1.4374586 1.4422417 1.4445040 1.4445040
-:EIG00671: 1.4475330 1.4509972 1.4509972 1.4516596 1.4516596
-:EIG00676: 1.4528582 1.4530998 1.4530998 1.4618743 1.4618743
-:EIG00681: 1.4629792 1.4651298 1.4697241 1.4697241 1.4719706
-:EIG00686: 1.4735935 1.4735935 1.4739476 1.4739476 1.4742579
-:EIG00691: 1.4754418 1.4800935 1.4800935 1.4807490 1.4901700
-:EIG00696: 1.4905178 1.4905178 1.4925688 1.4925688 1.4963394
-
-:EIG00701: 1.4963394 1.4964444 1.4986606 1.5022272 1.5022272
-:EIG00706: 1.5041968 1.5041968 1.5045373 1.5051136 1.5056937
-:EIG00711: 1.5056937 1.5067541 1.5067541 1.5067688 1.5071878
-:EIG00716: 1.5071878 1.5073134 1.5246034 1.5246034 1.5257619
-:EIG00721: 1.5263143 1.5263143 1.5263432 1.5277398 1.5277398
-:EIG00726: 1.5303121 1.5416235 1.5416235 1.5426994 1.5473826
-:EIG00731: 1.5551315 1.5551315 1.5553797 1.5568631 1.5568631
-:EIG00736: 1.5582104 1.5592856 1.5692798 1.5692798 1.5725506
-:EIG00741: 1.5725506 1.5748606 1.5748606 1.5762098 1.5769544
-:EIG00746: 1.5769544 1.5771464 1.5776102 1.5776102 1.5776200
-
-:EIG00751: 1.5819939 1.5830935 1.5846179 1.5846192 1.5846192
-:EIG00756: 1.5861011 1.5861011 1.5887115 1.5967300 1.6006989
-:EIG00761: 1.6006989 1.6037716 1.6037716 1.6040711 1.6051653
-:EIG00766: 1.6051653 1.6051724 1.6066286 1.6091804 1.6091804
-:EIG00771: 1.6098308 1.6098308 1.6107719 1.6167702 1.6183579
-:EIG00776: 1.6183579 1.6292399 1.6348762 1.6348762 1.6394377
-:EIG00781: 1.6394377 1.6400359 1.6402820 1.6424179 1.6424179
-:EIG00786: 1.6482461 1.6482461 1.6483579 1.6490817 1.6505448
-:EIG00791: 1.6505448 1.6512743 1.6515973 1.6515973 1.6528533
-:EIG00796: 1.6533759 1.6533759 1.6538695 1.6538695 1.6552546
-
-:EIG00801: 1.6592199 1.6600463 1.6600463 1.6615187 1.6615187
-:EIG00806: 1.6624051 1.6626397 1.6626397 1.6630451 1.6640488
-:EIG00811: 1.6640488 1.6648035 1.6648323 1.6648323 1.6679676
-:EIG00816: 1.6718860 1.6767611 1.6767611 1.6790865 1.6924053
-:EIG00821: 1.6969239 1.6976985 1.6976985 1.6980195 1.6980195
-:EIG00826: 1.6992312 1.6992312 1.7017415 1.7017415 1.7032988
-:EIG00831: 1.7048094 1.7240946 1.7255767 1.7255767 1.7259442
-:EIG00836: 1.7259442 1.7297698 1.7388485 1.7555063 1.7555063
-:EIG00841: 1.7555982 1.7562977 1.7562977 1.7578311 1.7578311
-:EIG00846: 1.7582041 1.7596254 1.7596254 1.7605951 1.7605951
-
-:EIG00851: 1.7610866 1.7636718 1.7686526 1.7686526 1.7707029
-:EIG00856: 1.7716528 1.7716528 1.7745550 1.7760538 1.7760538
-:EIG00861: 1.7810315 1.7862686 1.7867383 1.7870529 1.7870529
-:EIG00866: 1.7870707 1.7870707 1.7880830 1.7888191 1.7888191
-:EIG00871: 1.7889512 1.7889512 1.7892138 1.7904247 1.7904247
-:EIG00876: 1.7943077 1.7943077 1.7952735 1.7952735 1.7967048
-:EIG00881: 1.7973227 1.8007244 1.8015770 1.8015770 1.8075537
-:EIG00886: 1.8121311 1.8288522 1.8289715 1.8289715 1.8296923
-:EIG00891: 1.8296923 1.8331895 1.8372119 1.8372119 1.8378294
-:EIG00896: 1.8392761 1.8392761 1.8448300 1.8448300 1.8454958
-
-:EIG00901: 1.8490774 1.8527329 1.8527329 1.8585720 1.8623707
-:EIG00906: 1.8623707 1.8682239 1.8682239 1.8709763 1.8716253
-:EIG00911: 1.8716545 1.8716545 1.8727957 1.8727957 1.8815056
-:EIG00916: 1.8866667 1.8866667 1.8893859 1.8895270 1.8895270
-:EIG00921: 1.8938142 1.8960970 1.8960970 1.9015991 1.9015991
-:EIG00926: 1.9029894 1.9037901 1.9038403 1.9038403 1.9040608
-:EIG00931: 1.9040608 1.9055008 1.9066022 1.9109817 1.9112051
-:EIG00936: 1.9112051 1.9215827 1.9215827 1.9242093 1.9250329
-:EIG00941: 1.9251144 1.9251144 1.9256065 1.9256065 1.9280109
-:EIG00946: 1.9280109 1.9286313 1.9312961 1.9395521 1.9395521
-
-:EIG00951: 1.9396158 1.9409512 1.9409512 1.9446295 1.9446295
-:EIG00956: 1.9460148 1.9472397 1.9472397 1.9474100 1.9489937
-:EIG00961: 1.9528297 1.9528297 1.9536760 1.9538936 1.9538936
-:EIG00966: 1.9561494 1.9562129 1.9562129 1.9574402 1.9576546
-:EIG00971: 1.9577692 1.9577692 1.9609069 1.9624944 1.9636368
-:EIG00976: 1.9636368 1.9654943 1.9658416 1.9658416 1.9678164
-:EIG00981: 1.9682652 1.9682652 1.9696837 1.9701084 1.9701084
-:EIG00986: 1.9706148 1.9713027 1.9713027 1.9741863 1.9741863
-:EIG00991: 1.9746957 1.9746957 1.9765947 1.9765947 1.9766285
-:EIG00996: 1.9815278 1.9819214 1.9888859 1.9888859 1.9921025
-
-:EIG01001: 1.9962608 1.9962608 1.9978948 1.9978948 2.0089892
-:EIG01006: 2.0089892 2.0091800 2.0093366 2.0183932 2.0218471
-:EIG01011: 2.0218471 2.0224383 2.0224545 2.0231369 2.0231369
-:EIG01016: 2.0237360 2.0247026 2.0247026 2.0264244 2.0264244
-:EIG01021: 2.0350816 2.0452303 2.0452303 2.0466213 2.0476061
-:EIG01026: 2.0477042 2.0477042 2.0481241 2.0486417 2.0487014
-:EIG01031: 2.0487014 2.0507640 2.0507640 2.0516072 2.0530151
-:EIG01036: 2.0530151 2.0546031 2.0546031 2.0587392 2.0587392
-:EIG01041: 2.0588876 2.0612707 2.0613428 2.0613428 2.0625766
-:EIG01046: 2.0625766 2.0644648 2.0649944 2.0650316 2.0650316
-
-:EIG01051: 2.0715198 2.0724772 2.0724772 2.0739404 2.0742511
-:EIG01056: 2.0742511 2.0922110 2.0935671 2.0935671 2.0970632
-:EIG01061: 2.0993991 2.0993991 2.1067642 2.1085404 2.1085404
-:EIG01066: 2.1093539 2.1102390 2.1102390 2.1104151 2.1111414
-:EIG01071: 2.1117140 2.1117140 2.1158541 2.1158541 2.1166296
-:EIG01076: 2.1171185 2.1171185 2.1174930 2.1174930 2.1181395
-:EIG01081: 2.1214988 2.1218894 2.1218894 2.1229272 2.1229272
-:EIG01086: 2.1233178 2.1277049 2.1400482 2.1400482 2.1504429
-:EIG01091: 2.1504429 2.1510215 2.1519520 2.1519520 2.1536050
-:EIG01096: 2.1538271 2.1539320 2.1568238 2.1568238 2.1589815
-
-:EIG01101: 2.1589815 2.1597719 2.1621413 2.1621413 2.1627655
-:EIG01106: 2.1627655 2.1627785 2.1632606 2.1632606 2.1634607
-:EIG01111: 2.1636964 2.1650632 2.1650632 2.1656061 2.1656061
-:EIG01116: 2.1700939 2.1701850 2.1703832 2.1703832 2.1705075
-:EIG01121: 2.1722818 2.1722818 2.1757807 2.1763532 2.1763532
-:EIG01126: 2.1820954 2.1841542 2.1841542 2.1847683 2.1856578
-:EIG01131: 2.1859233 2.1863939 2.1863939 2.1864309 2.1864309
-:EIG01136: 2.1871894 2.1871894 2.1877962 2.1877962 2.1904024
-:EIG01141: 2.1910418 2.1930340 2.1930340 2.1981011 2.2000255
-:EIG01146: 2.2003739 2.2003739 2.2018195 2.2018195 2.2023528
-
-:EIG01151: 2.2068064 2.2079152 2.2079152 2.2086171 2.2088698
-:EIG01156: 2.2088698 2.2090376 2.2090376 2.2099818 2.2099818
-:EIG01161: 2.2101173 2.2111761 2.2118205 2.2118205 2.2120894
-:EIG01166: 2.2127115 2.2137762 2.2137762 2.2149862 2.2167919
-:EIG01171: 2.2168047 2.2168047 2.2183320 2.2183320 2.2200864
-:EIG01176: 2.2203537 2.2203537 2.2207240 2.2207240 2.2211100
-:EIG01181: 2.2216375 2.2216375 2.2223301 2.2223301 2.2232010
-:EIG01186: 2.2246959 2.2252924 2.2252924 2.2286884 2.2307137
-:EIG01191: 2.2431319 2.2433091 2.2433091 2.2434077 2.2434077
-:EIG01196: 2.2446944 2.2448168 2.2448168 2.2489817 2.2489817
-
-:EIG01201: 2.2497530 2.2527568 2.2527568 2.2544250 2.2558156
-:EIG01206: 2.2558156 2.2566508 2.2577083 2.2603610 2.2603610
-:EIG01211: 2.2717805 2.2717805 2.2722665 2.2739710 2.2739710
-:EIG01216: 2.2749624 2.2930649 2.3049922 2.3049922 2.3065797
-:EIG01221: 2.3104199 2.3104199 2.3369824 2.3410638 2.3410638
-:EIG01226: 2.3436394 2.3436394 2.3443087 2.3465342 2.3485407
-:EIG01231: 2.3489698 2.3489698 2.3509357 2.3511615 2.3511615
-:EIG01236: 2.3547228 2.3560498 2.3560498 2.3566051 2.3566051
-:EIG01241: 2.3609823 2.3789275 2.3789275 2.3792966 2.3810292
-:EIG01246: 2.3810292 2.3867429 2.3946369 2.3948014 2.3948014
-
-:EIG01251: 2.3955648 2.3955648 2.3970211 2.3970211 2.3980926
-:EIG01256: 2.3985419 2.3986145 2.3992487 2.3992487 2.3997162
-:EIG01261: 2.3997885 2.3997885 2.4021570 2.4021570 2.4046043
-:EIG01266: 2.4046043 2.4099368 2.4099368 2.4100690 2.4127840
-:EIG01271: 2.4129924 2.4129924 2.4133072 2.4135239 2.4135239
-:EIG01276: 2.4143397 2.4161157 2.4161157 2.4163958 2.4177688
-:EIG01281: 2.4179852 2.4179852 2.4186433 2.4186433 2.4198818
-:EIG01286: 2.4198818 2.4203793 2.4208401 2.4208401 2.4216070
-:EIG01291: 2.4216070 2.4232451 2.4243924 2.4278377 2.4278377
-:EIG01296: 2.4316725 2.4360459 2.4399706 2.4403709 2.4403709
-
-:EIG01301: 2.4409709 2.4423018 2.4423018 2.4424801 2.4424801
-:EIG01306: 2.4432089 2.4432089 2.4450697 2.4510310 2.4510310
-:EIG01311: 2.4521155 2.4522795 2.4522795 2.4542459 2.4558341
-:EIG01316: 2.4558341 2.4607090 2.4620497 2.4620566 2.4620566
-:EIG01321: 2.4672384 2.4679339 2.4679339 2.4690054 2.4690054
-:EIG01326: 2.4696905 2.4713343 2.4713343 2.4726402 2.4729685
-:EIG01331: 2.4729685 2.4752099 2.4752099 2.4781213 2.4804820
-:EIG01336: 2.4830425 2.4830425 2.4839052 2.4889557 2.4906457
-:EIG01341: 2.4906457 2.4912357 2.4912357 2.4971705
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454892 -0.398944 2.00000000
-:BAN00090: 90 -0.437560 -0.396888 2.00000000
-:BAN00091: 91 -0.433548 -0.390951 2.00000000
-:BAN00092: 92 -0.395738 -0.369700 2.00000000
-:BAN00093: 93 -0.383146 -0.307570 2.00000000
-:BAN00094: 94 -0.382637 -0.307570 2.00000000
-:BAN00095: 95 -0.375958 -0.307264 2.00000000
-:BAN00096: 96 -0.340193 -0.299908 2.00000000
-:BAN00097: 97 -0.305818 -0.268449 2.00000000
-:BAN00098: 98 -0.221752 -0.204693 1.89902806
-:BAN00099: 99 -0.205206 -0.193445 0.10097194
-:BAN00100: 100 -0.197622 -0.193445 0.00000000
-:BAN00101: 101 -0.156410 -0.100093 0.00000000
-:BAN00102: 102 -0.099441 -0.071653 0.00000000
-:BAN00103: 103 -0.098578 -0.058629 0.00000000
-:BAN00104: 104 -0.090788 -0.043050 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2051626480
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.828019
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3750 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1747 1.1461 -0.6431 0.0208 -0.8144 0.0030 -0.8276
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45344 -5.10236 4.64892 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970091
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7361 0.0303 -0.7446 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53584 -0.50758 -2.55074 4.08656 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970599
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7287 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48433 -0.12203 -2.64793 4.13226 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981028
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21181 -0.19187 -2.30301 4.51481 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980953
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7223 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46473 -2.13428 -2.33045 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992239
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83880 -1.52009 -2.31870 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987347
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61783 -2.31746 -2.30038 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982036
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72888 -2.29378 -2.43511 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.983001
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49735 -2.31458 -2.18277 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983669
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62958 -2.30997 -2.31963 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71159 -2.32204 -2.38956 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984886
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7524 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21609 -0.05207 -2.23978 4.45588 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986226
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.245058 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.881481181
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.237378332 0.000000000 0.000000000 163.237378332
-
-:1S 001: 1S -19.801534426 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.253342345 2.265704568 21.132229974 0.000000000
-
-:1S 002: 1S -19.739721808 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.525309207 -35.277532520 -4.188471504 0.000000000
-
-:1S 003: 1S -19.734677915 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.710384751 -0.961006294 13.676663224 0.000000000
-
-:1S 004: 1S -19.721549118 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.166565315 0.000000000 0.000000000 -5.166565315
-
-:1S 005: 1S -19.719927955 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.640575205 0.000000000 0.000000000 -13.640575205
-
-:1S 006: 1S -19.705255885 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.340326212 0.000000000 0.000000000 1.340326212
-
-:1S 007: 1S -19.720638401 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.277286448 0.000000000 0.000000000 6.277286448
-
-:1S 008: 1S -19.714727592 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.566371024 0.000000000 0.000000000 -6.566371024
-
-:1S 009: 1S -19.718065458 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.343678030 0.000000000 0.000000000 -0.343678030
-
-:1S 010: 1S -19.718106474 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.478684947 0.000000000 0.000000000 -4.478684947
-
-:1S 011: 1S -19.711752295 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.283539617 -3.257461817 -4.159895840 0.000000000
-
-:1S 012: 1S -19.710588429 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700866954 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778143 0.000000 122.811075 127.589217
-:RTO002: 2 4.611236 0.000000 122.765182 127.376418
-:RTO003: 3 4.610189 0.000000 122.763690 127.373879
-:RTO004: 4 4.607480 0.000000 122.759043 127.366523
-:RTO005: 5 4.605643 0.000000 122.758790 127.364432
-:RTO006: 6 4.606436 0.000000 122.752309 127.358745
-:RTO007: 7 4.610187 0.000000 122.755728 127.365915
-:RTO008: 8 4.610608 0.000000 122.758566 127.369175
-:RTO009: 9 4.604264 0.000000 122.757789 127.362053
-:RTO010: 10 4.607988 0.000000 122.757660 127.365649
-:RTO011: 11 4.610082 0.000000 122.758172 127.368255
-:RTO012: 12 4.601878 0.000000 122.756913 127.358791
-:RTO013: 13 4.590472 0.000000 122.756822 127.347293
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4143557
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8277786
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698451
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703543
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807832
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807065
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9919937
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871020
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817896
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827520
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834232
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824205
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846395
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859790
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4339057
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216922
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692909
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704399
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808057
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813049
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928209
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872340
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819333
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834344
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835565
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825571
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853808
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869906
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073256
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006582
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001663
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000471
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007197
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009927
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001539
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001657
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008158
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001542
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001574
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008853
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0012083
-
-:DIS : CHARGE DISTANCE ( 0.0073256 for atom 1 spin 1) 0.0008817
-:BIG check (qbig,qrms,qtot) 0.244D-02 0.134D-02 0.882D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 26 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70133 DISTAN 1.111E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.786E-02 %
- Step History
- 1 1.5691E-01 9.7029E-01 1.3758E-02 1.0000E+00
- 2 1.5943E-01 9.7721E-01 1.3954E-02 1.0000E+00
- 3 1.6327E-01 1.0452E+00 7.2854E-03 1.0000E+00
- 4 1.6085E-01 9.9263E-01 3.0727E-03 1.0000E+00
- 5 1.6091E-01 9.5777E-01 3.1164E-03 1.0000E+00
- 6 1.6421E-01 1.0402E+00 4.4172E-03 1.0000E+00
- 7 1.6245E-01 9.9705E-01 4.1599E-03 1.0000E+00
- 8 1.6190E-01 9.9705E-01 4.6710E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 18
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.754308E+00 0.000000E+00 6.410300E-01 6.315593E+00 9.042256E+00 0.000000E+00
- 2 6.967805E-01 0.000000E+00 5.793163E-01 1.196138E+00 1.895068E+00 0.000000E+00
- 3 2.243101E-01 0.000000E+00 9.276185E-03 4.124568E-01 6.705229E-01 0.000000E+00
- 4 1.813068E-02 0.000000E+00 6.130452E-01 5.313793E-02 7.849164E-02 0.000000E+00
- 5 4.335428E-03 0.000000E+00 6.983839E-01 1.690041E-02 7.553700E-03 0.000000E+00
- 6 3.906292E-04 0.000000E+00 9.274764E-03 4.529171E-03 2.847453E-03 0.000000E+00
- 7 2.406512E-06 0.000000E+00 5.787677E-01 1.244381E-03 1.518308E-03 0.000000E+00
- 8 -8.469950E-09 0.000000E+00 5.691637E-01 2.525121E-07 1.976917E-07 0.000000E+00
-
-:INFO : <Y>/<S> 0.162D+01 0.229D+01
-:INFO : Ratio Explained 3.547E-06
-Expected diagonalization 3.4755E-07 2.5000E-04
-:INFO : Singular value 9.209E+00 Weight 1.000E+00 Projections -4.440E-04 2.784E-02
-:INFO : Singular value 1.895E+00 Weight 1.000E+00 Projections 6.351E-04 5.150E-03
-:INFO : Singular value 6.697E-01 Weight 1.000E+00 Projections 3.633E-02 -1.464E-02
-:INFO : Singular value 7.929E-02 Weight 1.000E+00 Projections -3.634E-05 -1.879E-02
-:INFO : Singular value 1.489E-02 Weight 9.997E-01 Projections -7.687E-04 -1.913E-02
-:INFO : Singular value 2.141E-03 Weight 9.865E-01 Projections 3.546E-02 -1.931E-02
-:INFO : Singular value 9.973E-04 Weight 9.409E-01 Projections -1.225E-03 2.178E-02
-:INFO : Singular value 1.976E-07 Weight 6.250E-07 Projections 1.270E-03 -1.329E-07
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 178.05 2.668E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.77 4.690E+02
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.160D+00 0.200D+00 0.457D+02 0.160D+00
-:DIRM : MEMORY 8/8 RESCALE 9.75 RED 1.016 PRED 0.005 NEXT 0.003 COND 1.15E+00
-:INFOA : Angle MSEC to MSR1 Full 1.56
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 5.911E-04 |PRATT|= 5.090E-02 ANGLE= 30.1 DEGREES
-:DIRQ : |MSR1|= 6.225E-04 |PRATT|= 5.088E-02 ANGLE= 29.7 DEGREES
-:DIR : |MSR1|= 8.584E-04 |PRATT|= 7.197E-02 ANGLE= 29.9 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.160 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4336802
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217193
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693006
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704425
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808105
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813052
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928185
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872388
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819393
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834325
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835617
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825608
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853802
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869892
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707938
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.619 0.000 0.000 -25.619 partial forces
-:FOR002: 2.ATOM 50.739 -50.548 4.392 0.000 partial forces
-:FOR003: 3.ATOM 10.770 0.020 10.770 0.000 partial forces
-:FOR004: 4.ATOM 6.489 -5.364 -3.652 0.000 partial forces
-:FOR005: 5.ATOM 4.017 0.000 0.000 4.017 partial forces
-:FOR006: 6.ATOM 34.489 0.000 0.000 34.489 partial forces
-:FOR007: 7.ATOM 2.680 0.000 0.000 -2.680 partial forces
-:FOR008: 8.ATOM 9.013 0.000 0.000 -9.013 partial forces
-:FOR009: 9.ATOM 4.811 0.000 0.000 4.811 partial forces
-:FOR010: 10.ATOM 0.699 0.000 0.000 0.699 partial forces
-:FOR011: 11.ATOM 1.827 0.000 0.000 1.827 partial forces
-:FOR012: 12.ATOM 3.333 1.858 2.767 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.810 22.187 0.000 partial forces
-:FCA002: 2.ATOM -50.548 4.392 0.000 partial forces
-:FCA003: 3.ATOM 0.020 10.770 0.000 partial forces
-:FCA004: 4.ATOM -5.364 -3.652 0.000 partial forces
-:FCA005: 5.ATOM 2.009 3.479 0.000 partial forces
-:FCA006: 6.ATOM 17.244 29.868 0.000 partial forces
-:FCA007: 7.ATOM -2.680 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.507 -7.806 0.000 partial forces
-:FCA009: 9.ATOM 4.811 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.350 0.605 0.000 partial forces
-:FCA011: 11.ATOM 1.827 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.858 2.767 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.791380821 14.791380821 0.000000000 partial forces
-:FGL002: 2.ATOM -58.368047165 -24.791596158 0.000000000 partial forces
-:FGL003: 3.ATOM 0.023193041 10.782044353 0.000000000 partial forces
-:FGL004: 4.ATOM -6.193705033 -6.748690569 0.000000000 partial forces
-:FGL005: 5.ATOM 2.319422264 4.638844529 0.000000000 partial forces
-:FGL006: 6.ATOM 19.912051539 39.824103077 0.000000000 partial forces
-:FGL007: 7.ATOM -3.094112401 -1.547056200 0.000000000 partial forces
-:FGL008: 8.ATOM -5.203865254 -10.407730507 0.000000000 partial forces
-:FGL009: 9.ATOM 5.554776487 2.777388243 0.000000000 partial forces
-:FGL010: 10.ATOM 0.403608033 0.807216067 0.000000000 partial forces
-:FGL011: 11.ATOM 2.109927905 1.054963953 0.000000000 partial forces
-:FGL012: 12.ATOM 2.146002208 3.839918710 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE028: 28. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11497E+01
-:EFG001: EFG = 4.75804 *10**21 V / m**2
- V20 TOT/SRF= 4.12058 0.19363
- V22 TOT/SRF= 1.25701 -1.00287
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12200 0.00000 0.00000 -1.12200 0.00000 0.00000
- 0.00000 -3.63603 0.00000 0.00000 -3.63603 0.00000
- 0.00000 0.00000 4.75804 0.00000 0.00000 4.75804
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52837
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22291 *10**21 V / m**2
- V20 TOT/SRF= 1.92509 -1.05264
- V22 TOT/SRF= 0.36904 -0.09772
- V22M TOT/SRF= -0.54415 -0.04465
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74242 -0.54415 0.00000 -0.45396 0.00000 0.00000
- -0.54415 -1.48049 0.00000 0.00000 -1.76894 0.00000
- 0.00000 0.00000 2.22291 0.00000 0.00000 2.22291
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5301 0.0000
- -0.5301 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59156
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31128 *10**21 V / m**2
- V20 TOT/SRF= 2.00163 -1.00570
- V22 TOT/SRF= 0.54334 -0.00449
- V22M TOT/SRF= -0.09182 0.02150
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61230 -0.09182 0.00000 -0.60460 0.00000 0.00000
- -0.09182 -1.69898 0.00000 0.00000 -1.70668 0.00000
- 0.00000 0.00000 2.31128 0.00000 0.00000 2.31128
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47683
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70003 *10**21 V / m**2
- V20 TOT/SRF= 2.33830 -0.99700
- V22 TOT/SRF= 0.03096 -0.01046
- V22M TOT/SRF= -0.18116 -0.00028
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31905 -0.18116 0.00000 -1.16623 0.00000 0.00000
- -0.18116 -1.38098 0.00000 0.00000 -1.53381 0.00000
- 0.00000 0.00000 2.70003 0.00000 0.00000 2.70003
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8436 0.0000
- -0.8436 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13614
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63512 *10**21 V / m**2
- V20 TOT/SRF= -1.21723 0.50200
- V22 TOT/SRF= 1.93236 -0.86202
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63512 0.00000 0.00000 2.63512 0.00000 0.00000
- 0.00000 -1.22959 0.00000 0.00000 -1.22959 0.00000
- 0.00000 0.00000 -1.40554 0.00000 0.00000 -1.40554
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06677
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90552 *10**21 V / m**2
- V20 TOT/SRF= -1.16099 0.53933
- V22 TOT/SRF= 1.23522 -0.95279
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90552 0.00000 0.00000 1.90552 0.00000 0.00000
- 0.00000 -0.56493 0.00000 0.00000 -0.56493 0.00000
- 0.00000 0.00000 -1.34060 0.00000 0.00000 -1.34060
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40706
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77925 *10**21 V / m**2
- V20 TOT/SRF= -1.21826 0.48676
- V22 TOT/SRF= 2.07589 -0.88581
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77925 0.00000 0.00000 2.77925 0.00000 0.00000
- 0.00000 -1.37253 0.00000 0.00000 -1.37253 0.00000
- 0.00000 0.00000 -1.40672 0.00000 0.00000 -1.40672
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01230
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91610 *10**21 V / m**2
- V20 TOT/SRF= -1.30520 0.50417
- V22 TOT/SRF= 2.16255 -0.84690
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91610 0.00000 0.00000 2.91610 0.00000 0.00000
- 0.00000 -1.40899 0.00000 0.00000 -1.40899 0.00000
- 0.00000 0.00000 -1.50711 0.00000 0.00000 -1.50711
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03365
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66388 *10**21 V / m**2
- V20 TOT/SRF= -1.09791 0.50144
- V22 TOT/SRF= 2.03000 -0.86347
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66388 0.00000 0.00000 2.66388 0.00000 0.00000
- 0.00000 -1.39613 0.00000 0.00000 -1.39613 0.00000
- 0.00000 0.00000 -1.26775 0.00000 0.00000 -1.26775
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04819
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81675 *10**21 V / m**2
- V20 TOT/SRF= -1.22272 0.49599
- V22 TOT/SRF= 2.11082 -0.85694
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81675 0.00000 0.00000 2.81675 0.00000 0.00000
- 0.00000 -1.40488 0.00000 0.00000 -1.40488 0.00000
- 0.00000 0.00000 -1.41187 0.00000 0.00000 -1.41187
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90261 *10**21 V / m**2
- V20 TOT/SRF= -1.29113 0.48537
- V22 TOT/SRF= 2.15717 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90261 0.00000 0.00000 2.90261 0.00000 0.00000
- 0.00000 -1.41174 0.00000 0.00000 -1.41174 0.00000
- 0.00000 0.00000 -1.49087 0.00000 0.00000 -1.49087
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02726
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61297 *10**21 V / m**2
- V20 TOT/SRF= 2.26290 -1.00627
- V22 TOT/SRF= 0.02297 0.01016
- V22M TOT/SRF= -0.04272 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28352 -0.04272 0.00000 -1.25799 0.00000 0.00000
- -0.04272 -1.32945 0.00000 0.00000 -1.35499 0.00000
- 0.00000 0.00000 2.61297 0.00000 0.00000 2.61297
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5977 0.0000
- -0.5977 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03712
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38542 *10**21 V / m**2
- V20 TOT/SRF= 2.06583 -1.02355
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19271 0.00000 0.00000 -1.19271 0.00000 0.00000
- 0.00000 -1.19271 0.00000 0.00000 -1.19271 0.00000
- 0.00000 0.00000 2.38542 0.00000 0.00000 2.38542
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.629342413 0.000000000 0.000000000 -188.629342413
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.352873840 -52.788234295 -16.653617095 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.281201341 35.240504485 14.951829979 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.860159600 -4.393346835 -17.311377892 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.168102386 0.000000000 0.000000000 9.168102386
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.113184054 0.000000000 0.000000000 48.113184054
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.022174935 0.000000000 0.000000000 -4.022174935
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.311733118 0.000000000 0.000000000 -15.311733118
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.368568789 0.000000000 0.000000000 11.368568789
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.047629481 0.000000000 0.000000000 1.047629481
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.296053992 0.000000000 0.000000000 6.296053992
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.610752170 5.111234201 6.929670835 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708097E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708097E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904084E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904084E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907068E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907068E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866822E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866822E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893978E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893978E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146306E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146306E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892964E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892964E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884178E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884178E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912239E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912239E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889877E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889877E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887236E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887236E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955158E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955158E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977235E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977235E-03
-:DEN : DENSITY INTEGRAL = -1608.20814577 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69370 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83349 -2.69370 -1.13979 v5,v5c,v5x -0.00916 0.12968 -0.13884
-:VZERY:v0,v0c,v0x -0.17547 0.00000 -0.17547 v5,v5c,v5x -0.17547 0.00000 -0.17547
-:VZERX:v0,v0c,v0x -0.27551 -0.08304 -0.19247 v5,v5c,v5x -0.12035 0.04148 -0.16183
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642703 -1.6011418 -1.6011418 -1.5965104 -1.5965104
-:EIG00006: -1.5955023 -1.5630456 -1.4624782 -1.4616508 -1.4616508
-:EIG00011: -1.4551544 -1.4551544 -1.4313761 -1.3947758 -1.3947758
-:EIG00016: -1.3932397 -1.3868115 -1.3868115 -1.3284159 -1.2344101
-:EIG00021: -1.2327818 -1.2327818 -1.2292293 -1.2292293 -1.1866052
-:EIG00026: -1.1573267 -1.1571054 -1.1571054 -1.1370903 -1.1370903
-:EIG00031: -1.0990492 -1.0580138 -1.0569488 -1.0569488 -1.0364566
-:EIG00036: -1.0364566 -0.9591654 -0.8804891 -0.8804891 -0.8804229
-:EIG00041: -0.8739382 -0.8739382 -0.8673599 -0.8658355 -0.8631909
-:EIG00046: -0.8631909 -0.8283153 -0.8283153 -0.7741896 -0.7624600
-
-:EIG00051: -0.7586993 -0.7568564 -0.7568564 -0.7294260 -0.7294260
-:EIG00056: -0.7132293 -0.6844057 -0.6844057 -0.6806238 -0.6806238
-:EIG00061: -0.6804025 -0.6698460 -0.6688506 -0.6688506 -0.6653708
-:EIG00066: -0.6653708 -0.6652900 -0.6650276 -0.6626083 -0.6626083
-:EIG00071: -0.6467432 -0.5840127 -0.5840127 -0.5427037 -0.5360917
-:EIG00076: -0.5360917 -0.5323433 -0.5256676 -0.5245067 -0.5245067
-:EIG00081: -0.5217604 -0.5217604 -0.5117918 -0.4979000 -0.4566850
-:EIG00086: -0.4566850 -0.4563081 -0.4548859 -0.4548859 -0.4335429
-:EIG00091: -0.4335429 -0.3957275 -0.3075664 -0.3075664 -0.3072568
-:EIG00096: -0.3058112 -0.3058112 -0.2210571 -0.1933696 -0.1933696
-
-:EIG00101: -0.1000866 -0.0985775 -0.0985775 -0.0907786 -0.0907786
-:EIG00106: -0.0374312 0.0420651 0.0420651 0.0468468 0.0489850
-:EIG00111: 0.0525050 0.0525050 0.1020028 0.1090178 0.1093440
-:EIG00116: 0.1411299 0.1411396 0.1411396 0.1441376 0.1441376
-:EIG00121: 0.1535296 0.1722754 0.1792935 0.1792935 0.1855621
-:EIG00126: 0.1855621 0.1887300 0.1978444 0.1984426 0.1984426
-:EIG00131: 0.2001706 0.2001706 0.2012502 0.2041527 0.2064451
-:EIG00136: 0.2064451 0.2067282 0.2067282 0.2087723 0.2133924
-:EIG00141: 0.2822249 0.2828647 0.2845741 0.2845741 0.2850945
-:EIG00146: 0.2850945 0.3070134 0.3078232 0.3078232 0.3099320
-
-:EIG00151: 0.3099320 0.3130575 0.3251630 0.3307939 0.3313987
-:EIG00156: 0.3313987 0.3332612 0.3332612 0.3383426 0.3393358
-:EIG00161: 0.3393358 0.3402272 0.3431255 0.3465995 0.3465995
-:EIG00166: 0.3669665 0.3871675 0.3893699 0.3893699 0.3894082
-:EIG00171: 0.3897708 0.3897708 0.3928811 0.3995697 0.3995697
-:EIG00176: 0.4007642 0.4007642 0.4012487 0.4022870 0.4059446
-:EIG00181: 0.4059446 0.4064934 0.4100395 0.4100395 0.4247985
-:EIG00186: 0.4263428 0.4263428 0.4281492 0.4281492 0.4285928
-:EIG00191: 0.4338464 0.4338464 0.4344379 0.4344379 0.4348107
-:EIG00196: 0.4389542 0.4419994 0.4501259 0.4501259 0.4618764
-
-:EIG00201: 0.4618764 0.4654805 0.4654805 0.4656314 0.4731946
-:EIG00206: 0.4731946 0.4739506 0.4739506 0.4744362 0.4744548
-:EIG00211: 0.4814797 0.4826007 0.4826007 0.4850072 0.4850072
-:EIG00216: 0.4875910 0.4876447 0.4876447 0.4880616 0.4880616
-:EIG00221: 0.4883738 0.4886351 0.4960006 0.4973491 0.4973491
-:EIG00226: 0.4988619 0.4988619 0.4991909 0.5005923 0.5005923
-:EIG00231: 0.5018012 0.5023360 0.5023360 0.5063535 0.5572521
-:EIG00236: 0.5692937 0.5713908 0.5713908 0.5717104 0.5721647
-:EIG00241: 0.5721647 0.5939352 0.5969934 0.5972938 0.5972938
-:EIG00246: 0.5987640 0.5987640 0.5997479 0.6014240 0.6014240
-
-:EIG00251: 0.6051890 0.6051890 0.6056476 0.6067372 0.6070787
-:EIG00256: 0.6185076 0.6185076 0.6191207 0.6193399 0.6193399
-:EIG00261: 0.6193548 0.6242161 0.6264894 0.6264894 0.6307686
-:EIG00266: 0.6312057 0.6312057 0.6325488 0.6358346 0.6358346
-:EIG00271: 0.6463990 0.6473668 0.6473668 0.6508545 0.6508545
-:EIG00276: 0.6512223 0.6522476 0.6522476 0.6664618 0.6747428
-:EIG00281: 0.6747428 0.6751789 0.6751789 0.6757620 0.6759573
-:EIG00286: 0.6818775 0.6870608 0.6870608 0.6882129 0.6882129
-:EIG00291: 0.6890417 0.6895780 0.6895780 0.6921110 0.6935085
-:EIG00296: 0.6935085 0.6957074 0.7000771 0.7002155 0.7007694
-
-:EIG00301: 0.7012370 0.7012370 0.7022375 0.7022375 0.7060710
-:EIG00306: 0.7123746 0.7132555 0.7132555 0.7143751 0.7143751
-:EIG00311: 0.7144452 0.7173412 0.7173412 0.7176706 0.7181241
-:EIG00316: 0.7181241 0.7185453 0.7185453 0.7247033 0.7670605
-:EIG00321: 0.7677582 0.7677582 0.7686849 0.7690872 0.7690872
-:EIG00326: 0.7748076 0.7751856 0.7768788 0.7768788 0.7781576
-:EIG00331: 0.7781576 0.7784996 0.7850932 0.7869231 0.7877162
-:EIG00336: 0.7877162 0.7877395 0.7877395 0.7885921 0.7885921
-:EIG00341: 0.7888503 0.7893960 0.7894629 0.7894629 0.7999836
-:EIG00346: 0.8077087 0.8081634 0.8081634 0.8086766 0.8086766
-
-:EIG00351: 0.8097521 0.8097521 0.8101693 0.8101697 0.8114674
-:EIG00356: 0.8114674 0.8146436 0.8146436 0.8366807 0.8550201
-:EIG00361: 0.8588223 0.8588223 0.8626537 0.8626537 0.8631778
-:EIG00366: 0.8633690 0.8634805 0.8634805 0.8650418 0.8650418
-:EIG00371: 0.8691094 0.8691094 0.8694031 0.8719398 0.8758289
-:EIG00376: 0.8758289 0.8768370 0.8768370 0.8779169 0.8779234
-:EIG00381: 0.8782465 0.8800857 0.8805557 0.8805557 0.8823084
-:EIG00386: 0.8825518 0.8825518 0.9019812 0.9019812 0.9027145
-:EIG00391: 0.9027145 0.9030685 0.9030685 0.9037444 0.9038830
-:EIG00396: 0.9045766 0.9052393 0.9052393 0.9075444 0.9076990
-
-:EIG00401: 0.9087384 0.9087384 0.9109473 0.9109473 0.9115289
-:EIG00406: 0.9208803 0.9208803 0.9224312 0.9276540 0.9276540
-:EIG00411: 0.9285241 0.9290474 0.9290474 0.9514279 0.9575320
-:EIG00416: 0.9575320 0.9583352 0.9583401 0.9587403 0.9587403
-:EIG00421: 0.9603982 0.9603982 0.9631777 0.9699228 0.9699228
-:EIG00426: 0.9801729 0.9803686 0.9803686 0.9809392 0.9832601
-:EIG00431: 0.9832601 0.9936392 0.9953945 0.9962775 0.9962775
-:EIG00436: 0.9963988 0.9974622 0.9974622 0.9980791 0.9994918
-:EIG00441: 0.9994918 1.0017384 1.0017384 1.0039490 1.0114032
-:EIG00446: 1.0114032 1.0115408 1.0134140 1.0134140 1.0163786
-
-:EIG00451: 1.0221237 1.0221237 1.0240009 1.0271926 1.0326833
-:EIG00456: 1.0326833 1.0332871 1.0332871 1.0352000 1.0352000
-:EIG00461: 1.0357167 1.0372842 1.0374100 1.0411202 1.0411202
-:EIG00466: 1.0465479 1.0465479 1.0497520 1.0579778 1.0609926
-:EIG00471: 1.0611554 1.0611554 1.0623404 1.0623404 1.0643240
-:EIG00476: 1.0643432 1.0643432 1.0713269 1.0713269 1.0804622
-:EIG00481: 1.0975419 1.1297847 1.1298545 1.1298545 1.1340068
-:EIG00486: 1.1340068 1.1493979 1.1527017 1.1527017 1.1557732
-:EIG00491: 1.1563274 1.1563274 1.1572602 1.1585250 1.1585250
-:EIG00496: 1.1594331 1.1594331 1.1664456 1.1755980 1.1821939
-
-:EIG00501: 1.1840858 1.1840858 1.1846388 1.1849472 1.1849472
-:EIG00506: 1.1888584 1.1937143 1.1997164 1.1997164 1.2015980
-:EIG00511: 1.2040421 1.2040421 1.2081428 1.2081428 1.2093127
-:EIG00516: 1.2093127 1.2094912 1.2119341 1.2124327 1.2132429
-:EIG00521: 1.2132429 1.2146672 1.2146681 1.2146681 1.2151015
-:EIG00526: 1.2151015 1.2165339 1.2165339 1.2185871 1.2231705
-:EIG00531: 1.2231705 1.2237251 1.2239181 1.2272721 1.2273658
-:EIG00536: 1.2273658 1.2286617 1.2286617 1.2311542 1.2378371
-:EIG00541: 1.2378371 1.2392059 1.2403451 1.2404029 1.2404029
-:EIG00546: 1.2404929 1.2410846 1.2410846 1.2412524 1.2412524
-
-:EIG00551: 1.2416986 1.2431848 1.2433758 1.2433758 1.2508653
-:EIG00556: 1.2508653 1.2545851 1.2590722 1.2714154 1.2714154
-:EIG00561: 1.2730233 1.2739895 1.2739895 1.2776550 1.2779590
-:EIG00566: 1.2779590 1.2799334 1.2808013 1.2808013 1.2822310
-:EIG00571: 1.2951241 1.2960338 1.2977253 1.2977253 1.2998950
-:EIG00576: 1.2998950 1.3016642 1.3016642 1.3041123 1.3155002
-:EIG00581: 1.3159899 1.3159899 1.3171144 1.3197250 1.3197250
-:EIG00586: 1.3226426 1.3226426 1.3242712 1.3242712 1.3250014
-:EIG00591: 1.3262983 1.3270840 1.3270840 1.3311871 1.3341698
-:EIG00596: 1.3361781 1.3361781 1.3481214 1.3481929 1.3482127
-
-:EIG00601: 1.3482127 1.3488646 1.3488646 1.3497107 1.3497107
-:EIG00606: 1.3501615 1.3501615 1.3508587 1.3508587 1.3513181
-:EIG00611: 1.3584526 1.3584526 1.3590711 1.3607431 1.3622857
-:EIG00616: 1.3622857 1.3632112 1.3645752 1.3708334 1.3708334
-:EIG00621: 1.3711063 1.3720551 1.3720551 1.3732908 1.3732908
-:EIG00626: 1.3741660 1.3759752 1.3759752 1.3763723 1.3769847
-:EIG00631: 1.3783736 1.3783736 1.3793490 1.3818697 1.3819788
-:EIG00636: 1.3819788 1.3841098 1.3841098 1.3846416 1.3847588
-:EIG00641: 1.3847588 1.3848532 1.3848532 1.3850550 1.3906603
-:EIG00646: 1.3963893 1.3963893 1.3969782 1.4167112 1.4171483
-
-:EIG00651: 1.4171483 1.4173789 1.4200945 1.4264764 1.4264764
-:EIG00656: 1.4273851 1.4273851 1.4320750 1.4320750 1.4327431
-:EIG00661: 1.4346546 1.4346546 1.4352945 1.4352945 1.4357056
-:EIG00666: 1.4369847 1.4374489 1.4422367 1.4445081 1.4445081
-:EIG00671: 1.4475994 1.4509768 1.4509768 1.4515881 1.4515881
-:EIG00676: 1.4528526 1.4530891 1.4530891 1.4618862 1.4618862
-:EIG00681: 1.4629595 1.4651260 1.4697341 1.4697341 1.4720219
-:EIG00686: 1.4735900 1.4735900 1.4739571 1.4739571 1.4742854
-:EIG00691: 1.4754266 1.4801035 1.4801035 1.4807154 1.4901259
-:EIG00696: 1.4905019 1.4905019 1.4925149 1.4925149 1.4963394
-
-:EIG00701: 1.4963394 1.4964482 1.4987013 1.5022374 1.5022374
-:EIG00706: 1.5042273 1.5042273 1.5044701 1.5051560 1.5056884
-:EIG00711: 1.5056884 1.5067644 1.5067644 1.5067653 1.5071918
-:EIG00716: 1.5071918 1.5073179 1.5246069 1.5246069 1.5257459
-:EIG00721: 1.5262360 1.5262908 1.5262908 1.5277308 1.5277308
-:EIG00726: 1.5304214 1.5416318 1.5416318 1.5427050 1.5474248
-:EIG00731: 1.5550968 1.5550968 1.5553814 1.5568265 1.5568265
-:EIG00736: 1.5584040 1.5592728 1.5692801 1.5692801 1.5725581
-:EIG00741: 1.5725581 1.5748590 1.5748590 1.5762123 1.5769507
-:EIG00746: 1.5769507 1.5771354 1.5776226 1.5776226 1.5776309
-
-:EIG00751: 1.5820137 1.5831854 1.5845676 1.5845676 1.5845793
-:EIG00756: 1.5860777 1.5860777 1.5887348 1.5967433 1.6006997
-:EIG00761: 1.6006997 1.6037675 1.6037675 1.6040421 1.6051411
-:EIG00766: 1.6051411 1.6051755 1.6066305 1.6091509 1.6091509
-:EIG00771: 1.6098327 1.6098327 1.6107937 1.6167614 1.6183531
-:EIG00776: 1.6183531 1.6292399 1.6348810 1.6348810 1.6394179
-:EIG00781: 1.6394179 1.6399729 1.6403334 1.6424357 1.6424357
-:EIG00786: 1.6482281 1.6482281 1.6483598 1.6490779 1.6505593
-:EIG00791: 1.6505593 1.6513004 1.6515848 1.6515848 1.6528120
-:EIG00796: 1.6533549 1.6533549 1.6538730 1.6538730 1.6553912
-
-:EIG00801: 1.6591967 1.6600253 1.6600253 1.6615235 1.6615235
-:EIG00806: 1.6624139 1.6626467 1.6626467 1.6630393 1.6640684
-:EIG00811: 1.6640684 1.6647914 1.6648534 1.6648534 1.6679671
-:EIG00816: 1.6718892 1.6767659 1.6767659 1.6790630 1.6924105
-:EIG00821: 1.6970703 1.6977032 1.6977032 1.6980180 1.6980180
-:EIG00826: 1.6991961 1.6991961 1.7017425 1.7017425 1.7033064
-:EIG00831: 1.7048165 1.7241031 1.7255953 1.7255953 1.7259377
-:EIG00836: 1.7259377 1.7298014 1.7389452 1.7555010 1.7555010
-:EIG00841: 1.7556100 1.7562926 1.7562926 1.7578305 1.7578305
-:EIG00846: 1.7582041 1.7595964 1.7595964 1.7606115 1.7606115
-
-:EIG00851: 1.7611150 1.7636741 1.7686615 1.7686615 1.7707108
-:EIG00856: 1.7716582 1.7716582 1.7746006 1.7760112 1.7760112
-:EIG00861: 1.7810293 1.7862312 1.7866982 1.7870346 1.7870346
-:EIG00866: 1.7870785 1.7870785 1.7880636 1.7888047 1.7888047
-:EIG00871: 1.7889441 1.7889441 1.7892819 1.7903987 1.7903987
-:EIG00876: 1.7943105 1.7943105 1.7952666 1.7952666 1.7966569
-:EIG00881: 1.7973557 1.8007111 1.8015337 1.8015337 1.8075670
-:EIG00886: 1.8121481 1.8288728 1.8289587 1.8289587 1.8297082
-:EIG00891: 1.8297082 1.8331714 1.8372160 1.8372160 1.8378367
-:EIG00896: 1.8392836 1.8392836 1.8448284 1.8448284 1.8454938
-
-:EIG00901: 1.8490808 1.8527392 1.8527392 1.8585513 1.8623809
-:EIG00906: 1.8623809 1.8681836 1.8681836 1.8709572 1.8716494
-:EIG00911: 1.8716510 1.8716510 1.8728015 1.8728015 1.8815028
-:EIG00916: 1.8866668 1.8866668 1.8893736 1.8895296 1.8895296
-:EIG00921: 1.8938575 1.8960967 1.8960967 1.9016008 1.9016008
-:EIG00926: 1.9029821 1.9037964 1.9038762 1.9038762 1.9040563
-:EIG00931: 1.9040563 1.9053059 1.9065756 1.9111830 1.9112141
-:EIG00936: 1.9112141 1.9215736 1.9215736 1.9242077 1.9250295
-:EIG00941: 1.9251113 1.9251113 1.9256028 1.9256028 1.9280036
-:EIG00946: 1.9280036 1.9286259 1.9312888 1.9395516 1.9395516
-
-:EIG00951: 1.9396040 1.9409528 1.9409528 1.9446344 1.9446344
-:EIG00956: 1.9460231 1.9472438 1.9472438 1.9474126 1.9489811
-:EIG00961: 1.9528196 1.9528196 1.9537280 1.9539432 1.9539432
-:EIG00966: 1.9561459 1.9562155 1.9562155 1.9574356 1.9576290
-:EIG00971: 1.9577566 1.9577566 1.9609952 1.9624829 1.9636333
-:EIG00976: 1.9636333 1.9654722 1.9658253 1.9658253 1.9678147
-:EIG00981: 1.9682857 1.9682857 1.9696092 1.9701234 1.9701234
-:EIG00986: 1.9705861 1.9712050 1.9712050 1.9741488 1.9741488
-:EIG00991: 1.9747007 1.9747007 1.9765699 1.9765699 1.9767219
-:EIG00996: 1.9816968 1.9819333 1.9888937 1.9888937 1.9920974
-
-:EIG01001: 1.9962701 1.9962701 1.9978731 1.9978731 2.0089902
-:EIG01006: 2.0089902 2.0091669 2.0093535 2.0183805 2.0218052
-:EIG01011: 2.0218052 2.0224523 2.0226902 2.0230860 2.0230860
-:EIG01016: 2.0236926 2.0246701 2.0246701 2.0263895 2.0263895
-:EIG01021: 2.0350775 2.0452445 2.0452445 2.0466381 2.0476058
-:EIG01026: 2.0477174 2.0477174 2.0481235 2.0486418 2.0487023
-:EIG01031: 2.0487023 2.0507591 2.0507591 2.0516645 2.0530205
-:EIG01036: 2.0530205 2.0545822 2.0545822 2.0587680 2.0587680
-:EIG01041: 2.0589139 2.0612489 2.0613224 2.0613224 2.0625885
-:EIG01046: 2.0625885 2.0644166 2.0650031 2.0650365 2.0650365
-
-:EIG01051: 2.0715348 2.0724712 2.0724712 2.0740205 2.0742618
-:EIG01056: 2.0742618 2.0922619 2.0935398 2.0935398 2.0970680
-:EIG01061: 2.0993431 2.0993431 2.1067307 2.1085395 2.1085395
-:EIG01066: 2.1093553 2.1102368 2.1102368 2.1104281 2.1111270
-:EIG01071: 2.1117148 2.1117148 2.1158548 2.1158548 2.1166606
-:EIG01076: 2.1170967 2.1170967 2.1174962 2.1174962 2.1181375
-:EIG01081: 2.1215685 2.1218808 2.1218808 2.1228705 2.1228705
-:EIG01086: 2.1233059 2.1277144 2.1400529 2.1400529 2.1504406
-:EIG01091: 2.1504406 2.1510064 2.1519603 2.1519603 2.1535999
-:EIG01096: 2.1538949 2.1539263 2.1568362 2.1568362 2.1589580
-
-:EIG01101: 2.1589580 2.1597640 2.1621386 2.1621386 2.1627340
-:EIG01106: 2.1627340 2.1627817 2.1632529 2.1632529 2.1634744
-:EIG01111: 2.1636921 2.1650693 2.1650693 2.1656197 2.1656197
-:EIG01116: 2.1701088 2.1701969 2.1703825 2.1703825 2.1705085
-:EIG01121: 2.1723005 2.1723005 2.1757555 2.1763523 2.1763523
-:EIG01126: 2.1820812 2.1841844 2.1841844 2.1847734 2.1856983
-:EIG01131: 2.1858869 2.1863970 2.1863970 2.1864024 2.1864024
-:EIG01136: 2.1871791 2.1871791 2.1878210 2.1878210 2.1903258
-:EIG01141: 2.1910130 2.1930422 2.1930422 2.1981281 2.1999979
-:EIG01146: 2.2003455 2.2003455 2.2018272 2.2018272 2.2023466
-
-:EIG01151: 2.2068124 2.2079061 2.2079061 2.2086153 2.2088639
-:EIG01156: 2.2088639 2.2090675 2.2090675 2.2099874 2.2099874
-:EIG01161: 2.2101119 2.2111580 2.2118442 2.2118442 2.2120495
-:EIG01166: 2.2127183 2.2137730 2.2137730 2.2149441 2.2167876
-:EIG01171: 2.2167876 2.2168980 2.2183446 2.2183446 2.2200913
-:EIG01176: 2.2203301 2.2203301 2.2207041 2.2207041 2.2211077
-:EIG01181: 2.2216527 2.2216527 2.2223343 2.2223343 2.2231902
-:EIG01186: 2.2247036 2.2252958 2.2252958 2.2286772 2.2307870
-:EIG01191: 2.2431553 2.2433159 2.2433159 2.2434391 2.2434391
-:EIG01196: 2.2446946 2.2448298 2.2448298 2.2489842 2.2489842
-
-:EIG01201: 2.2498785 2.2526710 2.2526710 2.2544309 2.2557918
-:EIG01206: 2.2557918 2.2566305 2.2576885 2.2603552 2.2603552
-:EIG01211: 2.2717812 2.2717812 2.2723172 2.2739304 2.2739304
-:EIG01216: 2.2750371 2.2930694 2.3049817 2.3049817 2.3065910
-:EIG01221: 2.3103714 2.3103714 2.3369636 2.3410784 2.3410784
-:EIG01226: 2.3436459 2.3436459 2.3443251 2.3465060 2.3485146
-:EIG01231: 2.3489741 2.3489741 2.3510907 2.3511403 2.3511403
-:EIG01236: 2.3546912 2.3559997 2.3559997 2.3565770 2.3565770
-:EIG01241: 2.3609676 2.3789156 2.3789156 2.3793306 2.3810206
-:EIG01246: 2.3810206 2.3868200 2.3946273 2.3948054 2.3948054
-
-:EIG01251: 2.3955157 2.3955157 2.3969599 2.3969599 2.3982478
-:EIG01256: 2.3984922 2.3986613 2.3992061 2.3992061 2.3996858
-:EIG01261: 2.3997608 2.3997608 2.4021270 2.4021270 2.4046014
-:EIG01266: 2.4046014 2.4099506 2.4099506 2.4100617 2.4127799
-:EIG01271: 2.4130057 2.4130057 2.4133008 2.4135182 2.4135182
-:EIG01276: 2.4143414 2.4161021 2.4161021 2.4165556 2.4177876
-:EIG01281: 2.4179545 2.4179545 2.4186460 2.4186460 2.4198957
-:EIG01286: 2.4198957 2.4203561 2.4208423 2.4208423 2.4216227
-:EIG01291: 2.4216227 2.4231863 2.4243842 2.4278609 2.4278609
-:EIG01296: 2.4318328 2.4360430 2.4399969 2.4403587 2.4403587
-
-:EIG01301: 2.4410235 2.4422838 2.4422838 2.4424628 2.4424628
-:EIG01306: 2.4431940 2.4431940 2.4451041 2.4510275 2.4510275
-:EIG01311: 2.4521248 2.4523063 2.4523063 2.4542055 2.4558701
-:EIG01316: 2.4558701 2.4606875 2.4620050 2.4620573 2.4620573
-:EIG01321: 2.4672211 2.4679303 2.4679303 2.4690021 2.4690021
-:EIG01326: 2.4696754 2.4713259 2.4713259 2.4725824 2.4729566
-:EIG01331: 2.4729566 2.4752069 2.4752069 2.4780907 2.4804852
-:EIG01336: 2.4830531 2.4830531 2.4838965 2.4889480 2.4906474
-:EIG01341: 2.4906474 2.4912395 2.4912395 2.4971680
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454886 -0.398939 2.00000000
-:BAN00090: 90 -0.437555 -0.396882 2.00000000
-:BAN00091: 91 -0.433543 -0.390945 2.00000000
-:BAN00092: 92 -0.395727 -0.369697 2.00000000
-:BAN00093: 93 -0.383144 -0.307566 2.00000000
-:BAN00094: 94 -0.382630 -0.307566 2.00000000
-:BAN00095: 95 -0.375954 -0.307257 2.00000000
-:BAN00096: 96 -0.340189 -0.299901 2.00000000
-:BAN00097: 97 -0.305811 -0.268430 2.00000000
-:BAN00098: 98 -0.221737 -0.204615 1.89903955
-:BAN00099: 99 -0.205128 -0.193370 0.10096045
-:BAN00100: 100 -0.197545 -0.193370 0.00000000
-:BAN00101: 101 -0.156401 -0.100087 0.00000000
-:BAN00102: 102 -0.099436 -0.071648 0.00000000
-:BAN00103: 103 -0.098577 -0.058624 0.00000000
-:BAN00104: 104 -0.090779 -0.043050 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050850295
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.827923
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1746 1.1461 -0.6430 0.0208 -0.8144 0.0030 -0.8275
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45430 -5.10285 4.64855 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970083
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7360 0.0303 -0.7445 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53592 -0.50733 -2.55083 4.08678 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970603
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7286 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48460 -0.12203 -2.64779 4.13236 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981027
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21181 -0.19175 -2.30303 4.51485 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980962
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7222 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46461 -2.13428 -2.33035 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992257
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83882 -1.52028 -2.31852 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987353
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61771 -2.31745 -2.30027 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982038
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72882 -2.29366 -2.43512 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.983012
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49725 -2.31447 -2.18278 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983672
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62944 -2.30990 -2.31955 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71152 -2.32201 -2.38950 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984899
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7524 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21601 -0.05205 -2.23966 4.45565 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986241
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.244752 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.880015218
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.043380358 0.000000000 0.000000000 163.043380358
-
-:1S 001: 1S -19.801427969 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.208671206 2.274516815 21.086353587 0.000000000
-
-:1S 002: 1S -19.739681010 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.488397363 -35.240449182 -4.187730757 0.000000000
-
-:1S 003: 1S -19.734665491 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.699028955 -0.960913491 13.665285931 0.000000000
-
-:1S 004: 1S -19.721542951 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.158274921 0.000000000 0.000000000 -5.158274921
-
-:1S 005: 1S -19.719930037 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.625290839 0.000000000 0.000000000 -13.625290839
-
-:1S 006: 1S -19.705251615 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.344253351 0.000000000 0.000000000 1.344253351
-
-:1S 007: 1S -19.720628367 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.288490756 0.000000000 0.000000000 6.288490756
-
-:1S 008: 1S -19.714721992 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.560129989 0.000000000 0.000000000 -6.560129989
-
-:1S 009: 1S -19.718072187 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.345321552 0.000000000 0.000000000 -0.345321552
-
-:1S 010: 1S -19.718102969 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.473884936 0.000000000 0.000000000 -4.473884936
-
-:1S 011: 1S -19.711755069 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.281648352 -3.255371205 -4.159130634 0.000000000
-
-:1S 012: 1S -19.710595083 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700879789 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.777980 0.000000 122.811043 127.589023
-:RTO002: 2 4.611217 0.000000 122.765169 127.376386
-:RTO003: 3 4.610190 0.000000 122.763683 127.373873
-:RTO004: 4 4.607475 0.000000 122.759036 127.366511
-:RTO005: 5 4.605652 0.000000 122.758785 127.364437
-:RTO006: 6 4.606467 0.000000 122.752304 127.358770
-:RTO007: 7 4.610182 0.000000 122.755720 127.365902
-:RTO008: 8 4.610607 0.000000 122.758557 127.369164
-:RTO009: 9 4.604279 0.000000 122.757787 127.362066
-:RTO010: 10 4.607983 0.000000 122.757652 127.365635
-:RTO011: 11 4.610078 0.000000 122.758166 127.368244
-:RTO012: 12 4.601891 0.000000 122.756908 127.358799
-:RTO013: 13 4.590483 0.000000 122.756819 127.347302
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4144353
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8276827
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698373
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703587
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807827
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807166
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9920097
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871043
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817924
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827639
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834250
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824210
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846527
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859947
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4336802
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217193
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693006
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704425
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808105
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813052
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928185
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872388
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819393
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834325
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835617
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825608
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853802
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869892
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071751
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006358
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001608
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000469
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007079
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009709
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001573
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001699
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007994
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001586
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001615
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008689
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011881
-
-:DIS : CHARGE DISTANCE ( 0.0071751 for atom 1 spin 1) 0.0008646
-:BIG check (qbig,qrms,qtot) 0.239D-02 0.132D-02 0.865D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 27 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70134 DISTAN 1.091E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.719E-02 %
- Step History
- 1 1.5943E-01 9.7721E-01 1.3954E-02 1.0000E+00
- 2 1.6327E-01 1.0452E+00 7.2854E-03 1.0000E+00
- 3 1.6085E-01 9.9263E-01 3.0727E-03 1.0000E+00
- 4 1.6091E-01 9.5777E-01 3.1164E-03 1.0000E+00
- 5 1.6421E-01 1.0402E+00 4.4172E-03 1.0000E+00
- 6 1.6245E-01 9.9705E-01 4.1599E-03 1.0000E+00
- 7 1.6190E-01 1.0156E+00 4.6710E-03 1.0000E+00
- 8 1.6037E-01 1.0156E+00 3.2835E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 19
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.425304E+00 0.000000E+00 6.085360E-01 6.699972E+00 9.175225E+00 0.000000E+00
- 2 5.488523E-01 0.000000E+00 4.025639E-03 9.219068E-01 1.455364E+00 0.000000E+00
- 3 1.243162E-01 0.000000E+00 5.277503E-01 2.590080E-01 3.662313E-01 0.000000E+00
- 4 5.133400E-02 0.000000E+00 4.643636E-01 8.564983E-02 1.261848E-01 0.000000E+00
- 5 5.171139E-03 0.000000E+00 4.007317E-03 1.862044E-02 1.927374E-02 0.000000E+00
- 6 1.888262E-03 0.000000E+00 4.965377E-01 1.188077E-02 1.509528E-02 0.000000E+00
- 7 9.063127E-07 0.000000E+00 5.022474E-01 2.961417E-03 -5.079410E-04 0.000000E+00
- 8 -2.966108E-07 0.000000E+00 5.493985E-01 2.574216E-07 6.383435E-07 0.000000E+00
-
-:INFO : <Y>/<S> 0.185D+01 0.276D+01
-:INFO : Ratio Explained 3.986E-06
-Expected diagonalization 1.0637E-06 2.5000E-04
-:INFO : Singular value 9.326E+00 Weight 1.000E+00 Projections -2.892E-04 -2.705E-02
-:INFO : Singular value 1.462E+00 Weight 1.000E+00 Projections 3.343E-02 4.304E-03
-:INFO : Singular value 3.759E-01 Weight 1.000E+00 Projections 8.926E-04 2.342E-02
-:INFO : Singular value 1.325E-01 Weight 1.000E+00 Projections -5.185E-04 -1.303E-02
-:INFO : Singular value 1.889E-02 Weight 9.998E-01 Projections 3.475E-02 -1.690E-02
-:INFO : Singular value 1.466E-02 Weight 9.997E-01 Projections 1.673E-04 -1.735E-02
-:INFO : Singular value 4.857E-04 Weight 7.905E-01 Projections 3.346E-04 1.685E-02
-:INFO : Singular value 6.376E-07 Weight 6.505E-06 Projections -3.492E-03 -3.456E-07
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 178.92 3.519E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.83 6.234E+02
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.161D+00 0.200D+00 0.226D+02 0.161D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 0.982 PRED 0.003 NEXT 0.007 COND 1.17E+00
-:INFOA : Angle MSEC to MSR1 Full 15.31
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.401E-03 |PRATT|= 4.998E-02 ANGLE= 31.4 DEGREES
-:DIRQ : |MSR1|= 1.491E-03 |PRATT|= 4.999E-02 ANGLE= 32.0 DEGREES
-:DIR : |MSR1|= 2.046E-03 |PRATT|= 7.069E-02 ANGLE= 31.7 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.161 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4333581
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217669
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693168
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704460
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808171
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813036
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928116
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872454
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819474
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834280
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835689
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825651
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853779
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869842
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707622
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.586 0.000 0.000 -25.586 partial forces
-:FOR002: 2.ATOM 50.708 -50.514 4.433 0.000 partial forces
-:FOR003: 3.ATOM 10.764 0.000 10.764 0.000 partial forces
-:FOR004: 4.ATOM 6.478 -5.354 -3.646 0.000 partial forces
-:FOR005: 5.ATOM 4.010 0.000 0.000 4.010 partial forces
-:FOR006: 6.ATOM 34.488 0.000 0.000 34.488 partial forces
-:FOR007: 7.ATOM 2.678 0.000 0.000 -2.678 partial forces
-:FOR008: 8.ATOM 9.023 0.000 0.000 -9.023 partial forces
-:FOR009: 9.ATOM 4.808 0.000 0.000 4.808 partial forces
-:FOR010: 10.ATOM 0.702 0.000 0.000 0.702 partial forces
-:FOR011: 11.ATOM 1.822 0.000 0.000 1.822 partial forces
-:FOR012: 12.ATOM 3.335 1.856 2.771 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.793 22.158 0.000 partial forces
-:FCA002: 2.ATOM -50.514 4.433 0.000 partial forces
-:FCA003: 3.ATOM 0.000 10.764 0.000 partial forces
-:FCA004: 4.ATOM -5.354 -3.646 0.000 partial forces
-:FCA005: 5.ATOM 2.005 3.473 0.000 partial forces
-:FCA006: 6.ATOM 17.244 29.867 0.000 partial forces
-:FCA007: 7.ATOM -2.678 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.512 -7.814 0.000 partial forces
-:FCA009: 9.ATOM 4.808 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.351 0.608 0.000 partial forces
-:FCA011: 11.ATOM 1.822 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.856 2.771 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.772062080 14.772062080 0.000000000 partial forces
-:FGL002: 2.ATOM -58.328216770 -24.731371893 0.000000000 partial forces
-:FGL003: 3.ATOM 0.000063858 10.764131151 0.000000000 partial forces
-:FGL004: 4.ATOM -6.182567281 -6.737375602 0.000000000 partial forces
-:FGL005: 5.ATOM 2.315074966 4.630149933 0.000000000 partial forces
-:FGL006: 6.ATOM 19.911594431 39.823188863 0.000000000 partial forces
-:FGL007: 7.ATOM -3.092197495 -1.546098747 0.000000000 partial forces
-:FGL008: 8.ATOM -5.209571407 -10.419142813 0.000000000 partial forces
-:FGL009: 9.ATOM 5.552306871 2.776153436 0.000000000 partial forces
-:FGL010: 10.ATOM 0.405477672 0.810955344 0.000000000 partial forces
-:FGL011: 11.ATOM 2.104059590 1.052029795 0.000000000 partial forces
-:FGL012: 12.ATOM 2.142966001 3.842023201 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE029: 29. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11495E+01
-:EFG001: EFG = 4.74870 *10**21 V / m**2
- V20 TOT/SRF= 4.11249 0.19284
- V22 TOT/SRF= 1.25966 -1.00257
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11468 0.00000 0.00000 -1.11468 0.00000 0.00000
- 0.00000 -3.63401 0.00000 0.00000 -3.63401 0.00000
- 0.00000 0.00000 4.74870 0.00000 0.00000 4.74870
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.53053
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22379 *10**21 V / m**2
- V20 TOT/SRF= 1.92586 -1.05250
- V22 TOT/SRF= 0.36915 -0.09770
- V22M TOT/SRF= -0.54326 -0.04458
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74275 -0.54326 0.00000 -0.45508 0.00000 0.00000
- -0.54326 -1.48104 0.00000 0.00000 -1.76870 0.00000
- 0.00000 0.00000 2.22379 0.00000 0.00000 2.22379
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5295 0.0000
- -0.5295 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59071
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31256 *10**21 V / m**2
- V20 TOT/SRF= 2.00274 -1.00557
- V22 TOT/SRF= 0.54251 -0.00458
- V22M TOT/SRF= -0.09184 0.02149
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61377 -0.09184 0.00000 -0.60605 0.00000 0.00000
- -0.09184 -1.69879 0.00000 0.00000 -1.70651 0.00000
- 0.00000 0.00000 2.31256 0.00000 0.00000 2.31256
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0840 0.0000
- -0.0840 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47586
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70017 *10**21 V / m**2
- V20 TOT/SRF= 2.33842 -0.99697
- V22 TOT/SRF= 0.03102 -0.01045
- V22M TOT/SRF= -0.18091 -0.00026
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31907 -0.18091 0.00000 -1.16654 0.00000 0.00000
- -0.18091 -1.38110 0.00000 0.00000 -1.53364 0.00000
- 0.00000 0.00000 2.70017 0.00000 0.00000 2.70017
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8431 0.0000
- -0.8431 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13595
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63579 *10**21 V / m**2
- V20 TOT/SRF= -1.21745 0.50197
- V22 TOT/SRF= 1.93290 -0.86196
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63579 0.00000 0.00000 2.63579 0.00000 0.00000
- 0.00000 -1.23000 0.00000 0.00000 -1.23000 0.00000
- 0.00000 0.00000 -1.40579 0.00000 0.00000 -1.40579
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06669
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90736 *10**21 V / m**2
- V20 TOT/SRF= -1.16128 0.53926
- V22 TOT/SRF= 1.23689 -0.95261
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90736 0.00000 0.00000 1.90736 0.00000 0.00000
- 0.00000 -0.56642 0.00000 0.00000 -0.56642 0.00000
- 0.00000 0.00000 -1.34094 0.00000 0.00000 -1.34094
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40607
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77913 *10**21 V / m**2
- V20 TOT/SRF= -1.21810 0.48676
- V22 TOT/SRF= 2.07586 -0.88581
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77913 0.00000 0.00000 2.77913 0.00000 0.00000
- 0.00000 -1.37259 0.00000 0.00000 -1.37259 0.00000
- 0.00000 0.00000 -1.40654 0.00000 0.00000 -1.40654
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01222
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91603 *10**21 V / m**2
- V20 TOT/SRF= -1.30531 0.50415
- V22 TOT/SRF= 2.16241 -0.84691
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91603 0.00000 0.00000 2.91603 0.00000 0.00000
- 0.00000 -1.40879 0.00000 0.00000 -1.40879 0.00000
- 0.00000 0.00000 -1.50724 0.00000 0.00000 -1.50724
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03376
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66464 *10**21 V / m**2
- V20 TOT/SRF= -1.09835 0.50139
- V22 TOT/SRF= 2.03051 -0.86341
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66464 0.00000 0.00000 2.66464 0.00000 0.00000
- 0.00000 -1.39637 0.00000 0.00000 -1.39637 0.00000
- 0.00000 0.00000 -1.26827 0.00000 0.00000 -1.26827
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04808
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81652 *10**21 V / m**2
- V20 TOT/SRF= -1.22262 0.49599
- V22 TOT/SRF= 2.11064 -0.85695
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81652 0.00000 0.00000 2.81652 0.00000 0.00000
- 0.00000 -1.40476 0.00000 0.00000 -1.40476 0.00000
- 0.00000 0.00000 -1.41176 0.00000 0.00000 -1.41176
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90253 *10**21 V / m**2
- V20 TOT/SRF= -1.29104 0.48537
- V22 TOT/SRF= 2.15714 -0.85547
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90253 0.00000 0.00000 2.90253 0.00000 0.00000
- 0.00000 -1.41176 0.00000 0.00000 -1.41176 0.00000
- 0.00000 0.00000 -1.49077 0.00000 0.00000 -1.49077
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02722
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61350 *10**21 V / m**2
- V20 TOT/SRF= 2.26336 -1.00622
- V22 TOT/SRF= 0.02292 0.01016
- V22M TOT/SRF= -0.04264 0.00487
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28383 -0.04264 0.00000 -1.25834 0.00000 0.00000
- -0.04264 -1.32967 0.00000 0.00000 -1.35516 0.00000
- 0.00000 0.00000 2.61350 0.00000 0.00000 2.61350
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5978 0.0000
- -0.5978 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03705
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38602 *10**21 V / m**2
- V20 TOT/SRF= 2.06636 -1.02349
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19301 0.00000 0.00000 -1.19301 0.00000 0.00000
- 0.00000 -1.19301 0.00000 0.00000 -1.19301 0.00000
- 0.00000 0.00000 2.38602 0.00000 0.00000 2.38602
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.075989223 0.000000000 0.000000000 -188.075989223
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.248547645 -52.735744435 -16.472500590 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.158462054 35.117036027 14.928563461 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.821197846 -4.382593106 -17.273910105 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.130598941 0.000000000 0.000000000 9.130598941
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.068335009 0.000000000 0.000000000 48.068335009
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.037102739 0.000000000 0.000000000 -4.037102739
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.367741372 0.000000000 0.000000000 -15.367741372
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.354632857 0.000000000 0.000000000 11.354632857
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.063598107 0.000000000 0.000000000 1.063598107
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.277106000 0.000000000 0.000000000 6.277106000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.603474303 5.095276240 6.932382716 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708607E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708607E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904624E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904624E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906848E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906848E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866829E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866829E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893902E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893902E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146155E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146155E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893026E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893026E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884304E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884304E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912182E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912182E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889897E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889897E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887246E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887246E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955129E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955129E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977164E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977164E-03
-:DEN : DENSITY INTEGRAL = -1608.21236819 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69366 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83344 -2.69366 -1.13977 v5,v5c,v5x -0.00907 0.12968 -0.13875
-:VZERY:v0,v0c,v0x -0.17550 0.00000 -0.17550 v5,v5c,v5x -0.17550 0.00000 -0.17550
-:VZERX:v0,v0c,v0x -0.27545 -0.08305 -0.19240 v5,v5c,v5x -0.12032 0.04148 -0.16181
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642672 -1.6011280 -1.6011280 -1.5965056 -1.5965056
-:EIG00006: -1.5955176 -1.5630094 -1.4624685 -1.4616422 -1.4616422
-:EIG00011: -1.4551421 -1.4551421 -1.4313778 -1.3947606 -1.3947606
-:EIG00016: -1.3932381 -1.3867980 -1.3867980 -1.3283855 -1.2343900
-:EIG00021: -1.2327808 -1.2327808 -1.2292113 -1.2292113 -1.1865986
-:EIG00026: -1.1573189 -1.1570958 -1.1570958 -1.1370794 -1.1370794
-:EIG00031: -1.0990346 -1.0580060 -1.0569371 -1.0569371 -1.0364367
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-:EIG01196: 2.2446991 2.2448249 2.2448249 2.2488992 2.2488992
-
-:EIG01201: 2.2497659 2.2526040 2.2526040 2.2543677 2.2557422
-:EIG01206: 2.2557422 2.2565851 2.2576602 2.2602986 2.2602986
-:EIG01211: 2.2717586 2.2717586 2.2723135 2.2738963 2.2738963
-:EIG01216: 2.2749805 2.2929453 2.3049855 2.3049855 2.3064980
-:EIG01221: 2.3103171 2.3103171 2.3369293 2.3410729 2.3410729
-:EIG01226: 2.3436517 2.3436517 2.3443446 2.3464570 2.3484355
-:EIG01231: 2.3489626 2.3489626 2.3510787 2.3510877 2.3510877
-:EIG01236: 2.3546745 2.3559649 2.3559649 2.3565782 2.3565782
-:EIG01241: 2.3608781 2.3788793 2.3788793 2.3793088 2.3810166
-:EIG01246: 2.3810166 2.3867885 2.3946743 2.3947983 2.3947983
-
-:EIG01251: 2.3954788 2.3954788 2.3969078 2.3969078 2.3982054
-:EIG01256: 2.3984362 2.3985204 2.3991804 2.3991804 2.3996150
-:EIG01261: 2.3996918 2.3996918 2.4020748 2.4020748 2.4045890
-:EIG01266: 2.4045890 2.4098978 2.4098978 2.4100366 2.4127768
-:EIG01271: 2.4129773 2.4129773 2.4132816 2.4135059 2.4135059
-:EIG01276: 2.4143389 2.4160904 2.4160904 2.4165625 2.4177720
-:EIG01281: 2.4179112 2.4179112 2.4186366 2.4186366 2.4198838
-:EIG01286: 2.4198838 2.4203334 2.4208113 2.4208113 2.4215994
-:EIG01291: 2.4215994 2.4231349 2.4243900 2.4278316 2.4278316
-:EIG01296: 2.4318138 2.4360297 2.4399739 2.4403499 2.4403499
-
-:EIG01301: 2.4409658 2.4422598 2.4422598 2.4424495 2.4424495
-:EIG01306: 2.4431131 2.4431131 2.4449432 2.4510225 2.4510225
-:EIG01311: 2.4520956 2.4522382 2.4522382 2.4541660 2.4558437
-:EIG01316: 2.4558437 2.4606310 2.4619714 2.4620454 2.4620454
-:EIG01321: 2.4671913 2.4679195 2.4679195 2.4689833 2.4689833
-:EIG01326: 2.4696609 2.4713118 2.4713118 2.4725329 2.4729418
-:EIG01331: 2.4729418 2.4752104 2.4752104 2.4780541 2.4804888
-:EIG01336: 2.4830545 2.4830545 2.4838880 2.4889394 2.4906431
-:EIG01341: 2.4906431 2.4912357 2.4912357 2.4971560
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454877 -0.398934 2.00000000
-:BAN00090: 90 -0.437550 -0.396875 2.00000000
-:BAN00091: 91 -0.433536 -0.390936 2.00000000
-:BAN00092: 92 -0.395708 -0.369694 2.00000000
-:BAN00093: 93 -0.383145 -0.307564 2.00000000
-:BAN00094: 94 -0.382618 -0.307564 2.00000000
-:BAN00095: 95 -0.375950 -0.307245 2.00000000
-:BAN00096: 96 -0.340183 -0.299891 2.00000000
-:BAN00097: 97 -0.305800 -0.268393 2.00000000
-:BAN00098: 98 -0.221706 -0.204564 1.90012071
-:BAN00099: 99 -0.204960 -0.193206 0.09987928
-:BAN00100: 100 -0.197380 -0.193206 0.00000000
-:BAN00101: 101 -0.156386 -0.100077 0.00000000
-:BAN00102: 102 -0.099430 -0.071641 0.00000000
-:BAN00103: 103 -0.098581 -0.058618 0.00000000
-:BAN00104: 104 -0.090762 -0.043054 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2049204415
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.815876
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6546 1.1370 0.0207 0.0030 0.3772 0.4868 0.2728 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6546 -1.1786 1.1370 -0.6464 0.0207 -0.8169 0.0030 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18240 -5.25296 5.07058 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.969004
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2802 1.2886 -0.7363 0.0302 -0.7466 0.0043 -0.8344
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52691 -0.52642 -2.53482 4.06173 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970788
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2906 0.0300 0.0041 0.4586 0.4826 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2757 1.2906 -0.7285 0.0300 -0.7638 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44000 -0.12030 -2.64073 4.08070 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981091
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0305 -0.7557 0.0042 -0.8502
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20843 -0.19376 -2.29661 4.50505 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982160
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3016 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3016 -0.7218 0.0307 -0.7569 0.0042 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.41924 -2.11241 -2.30683 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993901
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3124 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2664 1.3124 -0.7125 0.0309 -0.7649 0.0043 -0.8539
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75518 -1.46739 -2.28778 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987629
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3058 -0.7277 0.0309 -0.7620 0.0043 -0.8511
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60835 -2.31249 -2.29587 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982342
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3004 -0.7184 0.0309 -0.7431 0.0043 -0.8408
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.71996 -2.28899 -2.43098 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984366
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3460 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3036 -0.7212 0.0307 -0.7571 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45145 -2.29203 -2.15944 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983951
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3028 -0.7223 0.0308 -0.7540 0.0043 -0.8490
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62104 -2.30575 -2.31528 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982949
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3012 -0.7154 0.0308 -0.7416 0.0043 -0.8396
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70370 -2.31810 -2.38560 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986374
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3058 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3058 -0.7148 0.0307 -0.7524 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19076 -0.05252 -2.21513 4.40587 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988258
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3091 -0.7055 0.0307 -0.7479 0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE 13 = 4.178939 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000001
-
-:SUM : SUM OF EIGENVALUES = -172.877717654
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.584233635 0.000000000 0.000000000 162.584233635
-
-:1S 001: 1S -19.801216908 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.108841055 2.302539951 20.982885418 0.000000000
-
-:1S 002: 1S -19.739603128 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.403618665 -35.155482043 -4.184291686 0.000000000
-
-:1S 003: 1S -19.734644842 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.671841233 -0.956161507 13.638364927 0.000000000
-
-:1S 004: 1S -19.721540102 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.139223601 0.000000000 0.000000000 -5.139223601
-
-:1S 005: 1S -19.719944105 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.587071947 0.000000000 0.000000000 -13.587071947
-
-:1S 006: 1S -19.705247855 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.359360629 0.000000000 0.000000000 1.359360629
-
-:1S 007: 1S -19.720615442 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.317495432 0.000000000 0.000000000 6.317495432
-
-:1S 008: 1S -19.714722290 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.547063577 0.000000000 0.000000000 -6.547063577
-
-:1S 009: 1S -19.718090862 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.350231843 0.000000000 0.000000000 -0.350231843
-
-:1S 010: 1S -19.718105796 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.464339151 0.000000000 0.000000000 -4.464339151
-
-:1S 011: 1S -19.711773198 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.274346531 -3.247835484 -4.155754564 0.000000000
-
-:1S 012: 1S -19.710616489 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700918044 Ry
-:CINT Core integral, Spin Up atom 1 1.99975931
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.754785 0.000000 122.811001 127.565786
-:RTO002: 2 4.608855 0.000000 122.765154 127.374009
-:RTO003: 3 4.608271 0.000000 122.763677 127.371948
-:RTO004: 4 4.606784 0.000000 122.759028 127.365812
-:RTO005: 5 4.605037 0.000000 122.758782 127.363819
-:RTO006: 6 4.605812 0.000000 122.752300 127.358112
-:RTO007: 7 4.610152 0.000000 122.755713 127.365865
-:RTO008: 8 4.610606 0.000000 122.758549 127.369155
-:RTO009: 9 4.604186 0.000000 122.757786 127.361972
-:RTO010: 10 4.607974 0.000000 122.757645 127.365619
-:RTO011: 11 4.610064 0.000000 122.758162 127.368226
-:RTO012: 12 4.601903 0.000000 122.756906 127.358809
-:RTO013: 13 4.590514 0.000000 122.756819 127.347333
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4286706
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8156348
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687594
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705422
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808449
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9819139
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9936528
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873831
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820958
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9841203
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9837071
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9827038
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9861286
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9880100
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4333581
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217669
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693168
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704460
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808171
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813036
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928116
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872454
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819474
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834280
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835689
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825651
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853779
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869842
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073825
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006661
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001932
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000704
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007367
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0010121
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001626
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001729
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008291
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001617
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001615
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008978
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0012268
-
-:DIS : CHARGE DISTANCE ( 0.0073825 for atom 1 spin 1) 0.0008990
-:BIG check (qbig,qrms,qtot) 0.246D-02 0.135D-02 0.899D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 28 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70136 DISTAN 1.121E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33952 DISTAN 3.816E-02 %
- Step History
- 1 1.6327E-01 1.0452E+00 7.2854E-03 1.0000E+00
- 2 1.6085E-01 9.9263E-01 3.0727E-03 1.0000E+00
- 3 1.6091E-01 9.5777E-01 3.1164E-03 1.0000E+00
- 4 1.6421E-01 1.0402E+00 4.4172E-03 1.0000E+00
- 5 1.6245E-01 9.9705E-01 4.1599E-03 1.0000E+00
- 6 1.6190E-01 1.0156E+00 4.6710E-03 1.0000E+00
- 7 1.6037E-01 9.8235E-01 3.2835E-03 1.0000E+00
- 8 1.6102E-01 9.8235E-01 6.6489E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 20
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 6.518978E-01 0.000000E+00 3.065287E-01 7.963873E+00 8.622796E+00 0.000000E+00
- 2 9.668323E-03 0.000000E+00 1.675716E-02 3.023566E-02 3.765669E-02 0.000000E+00
- 3 7.837921E-04 0.000000E+00 1.443661E-02 5.888091E-03 1.898954E-03 0.000000E+00
- 4 7.546857E-07 0.000000E+00 2.690217E-01 1.573530E-06 -2.627132E-06 0.000000E+00
- 5 1.036782E-08 0.000000E+00 1.355337E-02 8.870243E-07 1.877782E-06 0.000000E+00
- 6 6.018934E-08 4.248781E-08 1.273689E-02 2.036418E-07 4.833451E-07 0.000000E+00
- 7 6.018934E-08 -4.248781E-08 1.717450E-02 8.462077E-08 9.205851E-08 4.654278E-08
- 8 2.530357E-07 0.000000E+00 1.214217E-02 4.336193E-08 9.205851E-08 -4.654278E-08
-
-:INFO : <Y>/<S> 0.584D+01 0.122D+02
-:INFO : Ratio Explained 5.056E-07
-Expected diagonalization 1.8128E-07 2.5000E-04
-:INFO : Singular value 8.676E+00 Weight 1.000E+00 Projections -2.538E-04 -2.571E-02
-:INFO : Singular value 3.761E-02 Weight 1.000E+00 Projections 1.333E-02 -9.862E-03
-:INFO : Singular value 1.896E-03 Weight 9.829E-01 Projections 1.260E-02 -1.708E-02
-:INFO : Singular value 5.847E-06 Weight 5.466E-04 Projections -5.438E-03 -1.046E-04
-:INFO : Singular value 1.042E-06 Weight 1.737E-05 Projections 1.291E-02 -4.812E-06
-:INFO : Singular value 4.901E-07 Weight 3.844E-06 Projections 1.301E-02 1.651E-06
-:INFO : Singular value 1.111E-07 Weight 1.974E-07 Projections 1.341E-02 -2.607E-08
-:INFO : Singular value 7.624E-08 Weight 9.301E-08 Projections 1.296E-02 -1.276E-08
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 3.74 3.130E-01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.25 5.580E+01
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.159D+00 0.200D+00 0.199D+02 0.159D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 1.027 PRED 0.007 NEXT 0.008 COND 1.08E+00
-:INFOA : Angle MSEC to MSR1 Full 152.41
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 4.084E-04 |PRATT|= 5.133E-02 ANGLE= 136.4 DEGREES
-:DIRQ : |MSR1|= 4.133E-04 |PRATT|= 5.129E-02 ANGLE= 144.7 DEGREES
-:DIR : |MSR1|= 5.811E-04 |PRATT|= 7.256E-02 ANGLE= 140.4 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.159 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4331009
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217847
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693225
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704520
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808206
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813086
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928157
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872494
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819515
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834320
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835734
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825672
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853824
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869866
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707540
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.492 0.000 0.000 -25.492 partial forces
-:FOR002: 2.ATOM 50.634 -50.433 4.510 0.000 partial forces
-:FOR003: 3.ATOM 10.744 -0.038 10.744 0.000 partial forces
-:FOR004: 4.ATOM 6.459 -5.339 -3.636 0.000 partial forces
-:FOR005: 5.ATOM 3.991 0.000 0.000 3.991 partial forces
-:FOR006: 6.ATOM 34.481 0.000 0.000 34.481 partial forces
-:FOR007: 7.ATOM 2.678 0.000 0.000 -2.678 partial forces
-:FOR008: 8.ATOM 9.050 0.000 0.000 -9.050 partial forces
-:FOR009: 9.ATOM 4.808 0.000 0.000 4.808 partial forces
-:FOR010: 10.ATOM 0.713 0.000 0.000 0.713 partial forces
-:FOR011: 11.ATOM 1.813 0.000 0.000 1.813 partial forces
-:FOR012: 12.ATOM 3.335 1.847 2.777 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.746 22.077 0.000 partial forces
-:FCA002: 2.ATOM -50.433 4.510 0.000 partial forces
-:FCA003: 3.ATOM -0.038 10.744 0.000 partial forces
-:FCA004: 4.ATOM -5.339 -3.636 0.000 partial forces
-:FCA005: 5.ATOM 1.996 3.457 0.000 partial forces
-:FCA006: 6.ATOM 17.241 29.862 0.000 partial forces
-:FCA007: 7.ATOM -2.678 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.525 -7.838 0.000 partial forces
-:FCA009: 9.ATOM 4.808 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.357 0.618 0.000 partial forces
-:FCA011: 11.ATOM 1.813 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.847 2.777 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.717671951 14.717671951 0.000000000 partial forces
-:FGL002: 2.ATOM -58.235248370 -24.607239357 0.000000000 partial forces
-:FGL003: 3.ATOM -0.044393635 10.722074957 0.000000000 partial forces
-:FGL004: 4.ATOM -6.164662826 -6.717876591 0.000000000 partial forces
-:FGL005: 5.ATOM 2.304421627 4.608843254 0.000000000 partial forces
-:FGL006: 6.ATOM 19.907766511 39.815533022 0.000000000 partial forces
-:FGL007: 7.ATOM -3.091990256 -1.545995128 0.000000000 partial forces
-:FGL008: 8.ATOM -5.225161930 -10.450323859 0.000000000 partial forces
-:FGL009: 9.ATOM 5.551302836 2.775651418 0.000000000 partial forces
-:FGL010: 10.ATOM 0.411862205 0.823724409 0.000000000 partial forces
-:FGL011: 11.ATOM 2.093202856 1.046601428 0.000000000 partial forces
-:FGL012: 12.ATOM 2.133240836 3.843248570 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE030: 30. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11495E+01
-:EFG001: EFG = 4.74617 *10**21 V / m**2
- V20 TOT/SRF= 4.11030 0.19263
- V22 TOT/SRF= 1.26015 -1.00252
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11293 0.00000 0.00000 -1.11293 0.00000 0.00000
- 0.00000 -3.63324 0.00000 0.00000 -3.63324 0.00000
- 0.00000 0.00000 4.74617 0.00000 0.00000 4.74617
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.53102
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22402 *10**21 V / m**2
- V20 TOT/SRF= 1.92606 -1.05246
- V22 TOT/SRF= 0.36920 -0.09769
- V22M TOT/SRF= -0.54300 -0.04456
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74281 -0.54300 0.00000 -0.45538 0.00000 0.00000
- -0.54300 -1.48121 0.00000 0.00000 -1.76864 0.00000
- 0.00000 0.00000 2.22402 0.00000 0.00000 2.22402
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5293 0.0000
- -0.5293 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59049
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31279 *10**21 V / m**2
- V20 TOT/SRF= 2.00294 -1.00554
- V22 TOT/SRF= 0.54225 -0.00460
- V22M TOT/SRF= -0.09184 0.02149
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61415 -0.09184 0.00000 -0.60642 0.00000 0.00000
- -0.09184 -1.69865 0.00000 0.00000 -1.70637 0.00000
- 0.00000 0.00000 2.31279 0.00000 0.00000 2.31279
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0841 0.0000
- -0.0841 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47559
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70019 *10**21 V / m**2
- V20 TOT/SRF= 2.33843 -0.99697
- V22 TOT/SRF= 0.03105 -0.01044
- V22M TOT/SRF= -0.18084 -0.00025
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31905 -0.18084 0.00000 -1.16661 0.00000 0.00000
- -0.18084 -1.38114 0.00000 0.00000 -1.53358 0.00000
- 0.00000 0.00000 2.70019 0.00000 0.00000 2.70019
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8429 0.0000
- -0.8429 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13591
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63577 *10**21 V / m**2
- V20 TOT/SRF= -1.21741 0.50197
- V22 TOT/SRF= 1.93289 -0.86196
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63577 0.00000 0.00000 2.63577 0.00000 0.00000
- 0.00000 -1.23002 0.00000 0.00000 -1.23002 0.00000
- 0.00000 0.00000 -1.40575 0.00000 0.00000 -1.40575
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06667
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90758 *10**21 V / m**2
- V20 TOT/SRF= -1.16124 0.53926
- V22 TOT/SRF= 1.23713 -0.95258
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90758 0.00000 0.00000 1.90758 0.00000 0.00000
- 0.00000 -0.56669 0.00000 0.00000 -0.56669 0.00000
- 0.00000 0.00000 -1.34089 0.00000 0.00000 -1.34089
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40586
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77902 *10**21 V / m**2
- V20 TOT/SRF= -1.21801 0.48677
- V22 TOT/SRF= 2.07579 -0.88581
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77902 0.00000 0.00000 2.77902 0.00000 0.00000
- 0.00000 -1.37257 0.00000 0.00000 -1.37257 0.00000
- 0.00000 0.00000 -1.40644 0.00000 0.00000 -1.40644
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01219
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91593 *10**21 V / m**2
- V20 TOT/SRF= -1.30532 0.50415
- V22 TOT/SRF= 2.16230 -0.84692
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91593 0.00000 0.00000 2.91593 0.00000 0.00000
- 0.00000 -1.40868 0.00000 0.00000 -1.40868 0.00000
- 0.00000 0.00000 -1.50725 0.00000 0.00000 -1.50725
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03380
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66466 *10**21 V / m**2
- V20 TOT/SRF= -1.09840 0.50139
- V22 TOT/SRF= 2.03050 -0.86342
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66466 0.00000 0.00000 2.66466 0.00000 0.00000
- 0.00000 -1.39634 0.00000 0.00000 -1.39634 0.00000
- 0.00000 0.00000 -1.26832 0.00000 0.00000 -1.26832
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04804
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81641 *10**21 V / m**2
- V20 TOT/SRF= -1.22258 0.49600
- V22 TOT/SRF= 2.11055 -0.85696
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81641 0.00000 0.00000 2.81641 0.00000 0.00000
- 0.00000 -1.40470 0.00000 0.00000 -1.40470 0.00000
- 0.00000 0.00000 -1.41171 0.00000 0.00000 -1.41171
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00249
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90246 *10**21 V / m**2
- V20 TOT/SRF= -1.29100 0.48538
- V22 TOT/SRF= 2.15709 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90246 0.00000 0.00000 2.90246 0.00000 0.00000
- 0.00000 -1.41173 0.00000 0.00000 -1.41173 0.00000
- 0.00000 0.00000 -1.49072 0.00000 0.00000 -1.49072
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02721
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61342 *10**21 V / m**2
- V20 TOT/SRF= 2.26329 -1.00623
- V22 TOT/SRF= 0.02292 0.01016
- V22M TOT/SRF= -0.04262 0.00487
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28379 -0.04262 0.00000 -1.25832 0.00000 0.00000
- -0.04262 -1.32963 0.00000 0.00000 -1.35510 0.00000
- 0.00000 0.00000 2.61342 0.00000 0.00000 2.61342
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5977 0.0000
- -0.5977 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03703
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38597 *10**21 V / m**2
- V20 TOT/SRF= 2.06631 -1.02349
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19298 0.00000 0.00000 -1.19298 0.00000 0.00000
- 0.00000 -1.19298 0.00000 0.00000 -1.19298 0.00000
- 0.00000 0.00000 2.38597 0.00000 0.00000 2.38597
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 187.936261611 0.000000000 0.000000000 -187.936261611
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.222594164 -52.722286249 -16.428494723 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.131082336 35.090556569 14.920867261 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.799799218 -4.374187798 -17.253965727 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.123097387 0.000000000 0.000000000 9.123097387
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.044838900 0.000000000 0.000000000 48.044838900
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.035712896 0.000000000 0.000000000 -4.035712896
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.373896240 0.000000000 0.000000000 -15.373896240
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.351113124 0.000000000 0.000000000 11.351113124
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.075799154 0.000000000 0.000000000 1.075799154
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.274732605 0.000000000 0.000000000 6.274732605
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.607018477 5.096741428 6.935704282 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708635E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708635E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904774E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904774E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906731E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906731E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866793E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866793E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893856E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893856E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146102E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146102E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893030E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893030E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884342E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884342E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912181E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912181E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889867E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889867E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887250E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887250E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955123E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955123E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977128E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977128E-03
-:DEN : DENSITY INTEGRAL = -1608.21377310 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69365 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83338 -2.69365 -1.13972 v5,v5c,v5x -0.00923 0.12968 -0.13891
-:VZERY:v0,v0c,v0x -0.17554 0.00000 -0.17554 v5,v5c,v5x -0.17554 0.00000 -0.17554
-:VZERX:v0,v0c,v0x -0.27540 -0.08305 -0.19235 v5,v5c,v5x -0.12034 0.04148 -0.16182
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1790
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642668 -1.6011248 -1.6011248 -1.5965049 -1.5965049
-:EIG00006: -1.5955218 -1.5630005 -1.4624667 -1.4616404 -1.4616404
-:EIG00011: -1.4551391 -1.4551391 -1.4313786 -1.3947571 -1.3947571
-:EIG00016: -1.3932384 -1.3867948 -1.3867948 -1.3283779 -1.2343856
-:EIG00021: -1.2327806 -1.2327806 -1.2292068 -1.2292068 -1.1865972
-:EIG00026: -1.1573171 -1.1570939 -1.1570939 -1.1370768 -1.1370768
-:EIG00031: -1.0990308 -1.0580042 -1.0569342 -1.0569342 -1.0364320
-:EIG00036: -1.0364320 -0.9591281 -0.8804731 -0.8804731 -0.8804004
-:EIG00041: -0.8739241 -0.8739241 -0.8673649 -0.8658206 -0.8631819
-:EIG00046: -0.8631819 -0.8283007 -0.8283007 -0.7741633 -0.7624614
-
-:EIG00051: -0.7586803 -0.7568353 -0.7568353 -0.7294177 -0.7294177
-:EIG00056: -0.7132004 -0.6843978 -0.6843978 -0.6806223 -0.6806223
-:EIG00061: -0.6804242 -0.6698057 -0.6688262 -0.6688262 -0.6653746
-:EIG00066: -0.6653746 -0.6652929 -0.6650258 -0.6625947 -0.6625947
-:EIG00071: -0.6467063 -0.5840017 -0.5840017 -0.5426832 -0.5360804
-:EIG00076: -0.5360804 -0.5323391 -0.5256619 -0.5245063 -0.5245063
-:EIG00081: -0.5217463 -0.5217463 -0.5115998 -0.4979053 -0.4566734
-:EIG00086: -0.4566734 -0.4563163 -0.4548749 -0.4548749 -0.4335347
-:EIG00091: -0.4335347 -0.3957029 -0.3075639 -0.3075639 -0.3072430
-:EIG00096: -0.3057982 -0.3057982 -0.2210207 -0.1931618 -0.1931618
-
-:EIG00101: -0.1000750 -0.0985819 -0.0985819 -0.0907586 -0.0907586
-:EIG00106: -0.0374191 0.0420706 0.0420706 0.0468412 0.0489722
-:EIG00111: 0.0525236 0.0525236 0.1019560 0.1090066 0.1092530
-:EIG00116: 0.1410940 0.1411257 0.1411257 0.1441382 0.1441382
-:EIG00121: 0.1535318 0.1722819 0.1792948 0.1792948 0.1855856
-:EIG00126: 0.1855856 0.1885748 0.1976815 0.1983914 0.1983914
-:EIG00131: 0.2001567 0.2001567 0.2011973 0.2038824 0.2063768
-:EIG00136: 0.2063768 0.2067125 0.2067125 0.2086548 0.2133681
-:EIG00141: 0.2819833 0.2824719 0.2844169 0.2844169 0.2850798
-:EIG00146: 0.2850798 0.3069169 0.3077954 0.3077954 0.3099063
-
-:EIG00151: 0.3099063 0.3130389 0.3251813 0.3307887 0.3313939
-:EIG00156: 0.3313939 0.3332516 0.3332516 0.3383289 0.3393303
-:EIG00161: 0.3393303 0.3402138 0.3431091 0.3466233 0.3466233
-:EIG00166: 0.3669724 0.3869654 0.3893326 0.3893326 0.3893844
-:EIG00171: 0.3897300 0.3897300 0.3927687 0.3994957 0.3994957
-:EIG00176: 0.4006964 0.4006964 0.4010415 0.4022701 0.4059471
-:EIG00181: 0.4059471 0.4065079 0.4100346 0.4100346 0.4248023
-:EIG00186: 0.4263355 0.4263355 0.4281453 0.4281453 0.4285825
-:EIG00191: 0.4338544 0.4338544 0.4344267 0.4344267 0.4347328
-:EIG00196: 0.4389462 0.4419934 0.4501683 0.4501683 0.4618753
-
-:EIG00201: 0.4618753 0.4654970 0.4654970 0.4656112 0.4730188
-:EIG00206: 0.4730188 0.4738445 0.4738445 0.4740849 0.4743715
-:EIG00211: 0.4810783 0.4824840 0.4824840 0.4849626 0.4849626
-:EIG00216: 0.4875700 0.4875914 0.4875914 0.4880210 0.4880210
-:EIG00221: 0.4882248 0.4885405 0.4958921 0.4972819 0.4972819
-:EIG00226: 0.4987700 0.4987700 0.4990298 0.5005735 0.5005735
-:EIG00231: 0.5017701 0.5023179 0.5023179 0.5062767 0.5571578
-:EIG00236: 0.5691946 0.5712438 0.5712438 0.5714429 0.5719957
-:EIG00241: 0.5719957 0.5939537 0.5969675 0.5972568 0.5972568
-:EIG00246: 0.5987469 0.5987469 0.5996945 0.6014171 0.6014171
-
-:EIG00251: 0.6051849 0.6051849 0.6056629 0.6067279 0.6070735
-:EIG00256: 0.6184862 0.6184862 0.6191440 0.6193071 0.6193155
-:EIG00261: 0.6193155 0.6241594 0.6265190 0.6265190 0.6307637
-:EIG00266: 0.6312183 0.6312183 0.6325569 0.6358266 0.6358266
-:EIG00271: 0.6462949 0.6473823 0.6473823 0.6507593 0.6507593
-:EIG00276: 0.6510662 0.6522088 0.6522088 0.6664389 0.6746627
-:EIG00281: 0.6746627 0.6750386 0.6750386 0.6756223 0.6756977
-:EIG00286: 0.6818973 0.6870619 0.6870619 0.6882130 0.6882130
-:EIG00291: 0.6890408 0.6895901 0.6895901 0.6921135 0.6935059
-:EIG00296: 0.6935059 0.6956917 0.7000870 0.7002220 0.7007869
-
-:EIG00301: 0.7012317 0.7012317 0.7022469 0.7022469 0.7060370
-:EIG00306: 0.7122464 0.7132267 0.7132267 0.7143993 0.7143993
-:EIG00311: 0.7144121 0.7173418 0.7173418 0.7176308 0.7181555
-:EIG00316: 0.7181555 0.7185233 0.7185233 0.7246366 0.7670165
-:EIG00321: 0.7676053 0.7676053 0.7685368 0.7689714 0.7689714
-:EIG00326: 0.7747854 0.7750999 0.7768485 0.7768485 0.7781406
-:EIG00331: 0.7781406 0.7785008 0.7846792 0.7868133 0.7875720
-:EIG00336: 0.7875720 0.7876783 0.7876783 0.7885696 0.7885696
-:EIG00341: 0.7888698 0.7893032 0.7894068 0.7894068 0.7998820
-:EIG00346: 0.8075872 0.8082052 0.8082052 0.8086249 0.8086249
-
-:EIG00351: 0.8097413 0.8097413 0.8097778 0.8100243 0.8112447
-:EIG00356: 0.8112447 0.8145691 0.8145691 0.8365751 0.8549447
-:EIG00361: 0.8588334 0.8588334 0.8625841 0.8625841 0.8631622
-:EIG00366: 0.8633542 0.8634051 0.8634051 0.8650429 0.8650429
-:EIG00371: 0.8691103 0.8691103 0.8694019 0.8719309 0.8758428
-:EIG00376: 0.8758428 0.8768163 0.8768163 0.8778678 0.8778786
-:EIG00381: 0.8782834 0.8800388 0.8804948 0.8804948 0.8822447
-:EIG00386: 0.8825347 0.8825347 0.9019401 0.9019401 0.9027020
-:EIG00391: 0.9027020 0.9030045 0.9030045 0.9035987 0.9038055
-:EIG00396: 0.9046262 0.9051694 0.9051694 0.9070925 0.9075562
-
-:EIG00401: 0.9085642 0.9085642 0.9109000 0.9109000 0.9114160
-:EIG00406: 0.9208934 0.9208934 0.9222914 0.9275709 0.9275709
-:EIG00411: 0.9282510 0.9290333 0.9290333 0.9513475 0.9574846
-:EIG00416: 0.9574846 0.9582765 0.9582959 0.9587132 0.9587132
-:EIG00421: 0.9603877 0.9603877 0.9630896 0.9698781 0.9698781
-:EIG00426: 0.9800954 0.9803353 0.9803353 0.9807405 0.9831580
-:EIG00431: 0.9831580 0.9936217 0.9953015 0.9962761 0.9962761
-:EIG00436: 0.9963415 0.9974217 0.9974217 0.9979229 0.9994373
-:EIG00441: 0.9994373 1.0016788 1.0016788 1.0039198 1.0113902
-:EIG00446: 1.0113902 1.0115479 1.0134039 1.0134039 1.0163426
-
-:EIG00451: 1.0220731 1.0220731 1.0240171 1.0269719 1.0325558
-:EIG00456: 1.0325558 1.0330839 1.0330839 1.0350423 1.0350423
-:EIG00461: 1.0353988 1.0369889 1.0370719 1.0409858 1.0409858
-:EIG00466: 1.0464719 1.0464719 1.0496624 1.0579439 1.0609761
-:EIG00471: 1.0611519 1.0611519 1.0623261 1.0623261 1.0643064
-:EIG00476: 1.0643568 1.0643568 1.0712843 1.0712843 1.0804258
-:EIG00481: 1.0975268 1.1297383 1.1298174 1.1298174 1.1339640
-:EIG00486: 1.1339640 1.1493235 1.1526704 1.1526704 1.1557817
-:EIG00491: 1.1562609 1.1562609 1.1572713 1.1584300 1.1584300
-:EIG00496: 1.1594256 1.1594256 1.1663053 1.1755229 1.1820954
-
-:EIG00501: 1.1840466 1.1840466 1.1845506 1.1848877 1.1848877
-:EIG00506: 1.1887423 1.1937388 1.1996723 1.1996723 1.2015070
-:EIG00511: 1.2039225 1.2039225 1.2081363 1.2081363 1.2093137
-:EIG00516: 1.2093137 1.2094107 1.2119286 1.2123334 1.2131637
-:EIG00521: 1.2131637 1.2146606 1.2146606 1.2146699 1.2150977
-:EIG00526: 1.2150977 1.2165322 1.2165322 1.2184038 1.2231836
-:EIG00531: 1.2231836 1.2237214 1.2239646 1.2272880 1.2273286
-:EIG00536: 1.2273286 1.2286226 1.2286226 1.2310535 1.2378304
-:EIG00541: 1.2378304 1.2391415 1.2401709 1.2404059 1.2404214
-:EIG00546: 1.2404214 1.2410680 1.2410680 1.2412146 1.2412146
-
-:EIG00551: 1.2416701 1.2431594 1.2433185 1.2433185 1.2508308
-:EIG00556: 1.2508308 1.2544865 1.2588494 1.2713937 1.2713937
-:EIG00561: 1.2730028 1.2739277 1.2739277 1.2775107 1.2779448
-:EIG00566: 1.2779448 1.2798718 1.2806725 1.2806725 1.2821144
-:EIG00571: 1.2948630 1.2958409 1.2973692 1.2973692 1.2998398
-:EIG00576: 1.2998398 1.3016626 1.3016626 1.3037548 1.3154921
-:EIG00581: 1.3159697 1.3159697 1.3170669 1.3197080 1.3197080
-:EIG00586: 1.3226316 1.3226316 1.3241873 1.3241873 1.3248940
-:EIG00591: 1.3263231 1.3270403 1.3270403 1.3311442 1.3342022
-:EIG00596: 1.3361222 1.3361222 1.3477722 1.3481835 1.3481958
-
-:EIG00601: 1.3481958 1.3488531 1.3488531 1.3496178 1.3496178
-:EIG00606: 1.3501103 1.3501103 1.3507859 1.3507859 1.3511911
-:EIG00611: 1.3584278 1.3584278 1.3589441 1.3607073 1.3622455
-:EIG00616: 1.3622455 1.3631839 1.3646060 1.3707189 1.3707189
-:EIG00621: 1.3710384 1.3720072 1.3720072 1.3731187 1.3731187
-:EIG00626: 1.3739588 1.3758539 1.3758539 1.3764276 1.3768639
-:EIG00631: 1.3783238 1.3783238 1.3792497 1.3818704 1.3819274
-:EIG00636: 1.3819274 1.3839858 1.3839858 1.3845832 1.3846504
-:EIG00641: 1.3846504 1.3848606 1.3848606 1.3850377 1.3904095
-:EIG00646: 1.3963888 1.3963888 1.3969678 1.4167054 1.4171386
-
-:EIG00651: 1.4171386 1.4173758 1.4201124 1.4264797 1.4264797
-:EIG00656: 1.4273916 1.4273916 1.4320806 1.4320806 1.4327189
-:EIG00661: 1.4346158 1.4346158 1.4351835 1.4351835 1.4357086
-:EIG00666: 1.4369738 1.4373749 1.4421909 1.4445078 1.4445078
-:EIG00671: 1.4473220 1.4509109 1.4509109 1.4513994 1.4513994
-:EIG00676: 1.4530142 1.4530142 1.4530914 1.4618804 1.4618804
-:EIG00681: 1.4628557 1.4650903 1.4696842 1.4696842 1.4719871
-:EIG00686: 1.4735133 1.4735133 1.4739362 1.4739362 1.4742088
-:EIG00691: 1.4754036 1.4800761 1.4800761 1.4805627 1.4900328
-:EIG00696: 1.4904962 1.4904962 1.4924371 1.4924371 1.4963138
-
-:EIG00701: 1.4963138 1.4964404 1.4984523 1.5022172 1.5022172
-:EIG00706: 1.5041762 1.5041762 1.5044069 1.5049707 1.5056291
-:EIG00711: 1.5056291 1.5066545 1.5066545 1.5067620 1.5071320
-:EIG00716: 1.5071320 1.5073086 1.5245068 1.5245068 1.5256780
-:EIG00721: 1.5261281 1.5261439 1.5261439 1.5277028 1.5277028
-:EIG00726: 1.5301483 1.5416281 1.5416281 1.5426306 1.5473409
-:EIG00731: 1.5550013 1.5550013 1.5552355 1.5566129 1.5566129
-:EIG00736: 1.5582270 1.5591951 1.5692767 1.5692767 1.5725672
-:EIG00741: 1.5725672 1.5748441 1.5748441 1.5761987 1.5769369
-:EIG00746: 1.5769369 1.5771105 1.5776041 1.5776041 1.5776459
-
-:EIG00751: 1.5819800 1.5829728 1.5844129 1.5844129 1.5845116
-:EIG00756: 1.5860362 1.5860362 1.5886903 1.5964806 1.6006252
-:EIG00761: 1.6006252 1.6037932 1.6037932 1.6039425 1.6051093
-:EIG00766: 1.6051093 1.6051803 1.6066316 1.6090497 1.6090497
-:EIG00771: 1.6098379 1.6098379 1.6106867 1.6166572 1.6182729
-:EIG00776: 1.6182729 1.6292417 1.6348917 1.6348917 1.6392673
-:EIG00781: 1.6392673 1.6399621 1.6400222 1.6422683 1.6422683
-:EIG00786: 1.6481748 1.6481748 1.6482870 1.6490866 1.6505485
-:EIG00791: 1.6505485 1.6512550 1.6515428 1.6515428 1.6526920
-:EIG00796: 1.6532296 1.6532296 1.6538722 1.6538722 1.6553220
-
-:EIG00801: 1.6590017 1.6599600 1.6599600 1.6614178 1.6614178
-:EIG00806: 1.6622962 1.6626249 1.6626249 1.6630131 1.6640354
-:EIG00811: 1.6640354 1.6647330 1.6647918 1.6647918 1.6679467
-:EIG00816: 1.6718877 1.6767570 1.6767570 1.6790119 1.6924166
-:EIG00821: 1.6966840 1.6977032 1.6977032 1.6978085 1.6978085
-:EIG00826: 1.6990797 1.6990797 1.7017454 1.7017454 1.7033096
-:EIG00831: 1.7046907 1.7240938 1.7255300 1.7255300 1.7258857
-:EIG00836: 1.7258857 1.7298053 1.7388944 1.7554811 1.7554969
-:EIG00841: 1.7554969 1.7562043 1.7562043 1.7578830 1.7578830
-:EIG00846: 1.7581478 1.7595171 1.7595171 1.7605737 1.7605737
-
-:EIG00851: 1.7609609 1.7636202 1.7686368 1.7686368 1.7707016
-:EIG00856: 1.7716303 1.7716303 1.7745749 1.7759067 1.7759067
-:EIG00861: 1.7808734 1.7861747 1.7866022 1.7869389 1.7869389
-:EIG00866: 1.7869925 1.7869925 1.7880009 1.7887466 1.7887466
-:EIG00871: 1.7889462 1.7889462 1.7890555 1.7903152 1.7903152
-:EIG00876: 1.7942603 1.7942603 1.7952472 1.7952472 1.7965449
-:EIG00881: 1.7974026 1.8008765 1.8014574 1.8014574 1.8074955
-:EIG00886: 1.8120122 1.8289047 1.8289047 1.8289068 1.8296580
-:EIG00891: 1.8296580 1.8331335 1.8372209 1.8372209 1.8378626
-:EIG00896: 1.8392819 1.8392819 1.8448194 1.8448194 1.8454857
-
-:EIG00901: 1.8490894 1.8527523 1.8527523 1.8583948 1.8623817
-:EIG00906: 1.8623817 1.8681458 1.8681458 1.8709300 1.8716383
-:EIG00911: 1.8716383 1.8716390 1.8727686 1.8727686 1.8814815
-:EIG00916: 1.8866710 1.8866710 1.8893522 1.8895256 1.8895256
-:EIG00921: 1.8934858 1.8960256 1.8960256 1.9015811 1.9015811
-:EIG00926: 1.9029777 1.9036401 1.9036401 1.9038049 1.9040293
-:EIG00931: 1.9040293 1.9050581 1.9065276 1.9108944 1.9110764
-:EIG00936: 1.9110764 1.9215495 1.9215495 1.9241367 1.9249773
-:EIG00941: 1.9250996 1.9250996 1.9256120 1.9256120 1.9280118
-:EIG00946: 1.9280118 1.9285952 1.9312529 1.9395411 1.9395411
-
-:EIG00951: 1.9395753 1.9409499 1.9409499 1.9445696 1.9445696
-:EIG00956: 1.9459704 1.9472233 1.9472233 1.9474132 1.9488614
-:EIG00961: 1.9527176 1.9527176 1.9536182 1.9537154 1.9537154
-:EIG00966: 1.9560800 1.9560941 1.9560941 1.9573268 1.9575999
-:EIG00971: 1.9577190 1.9577190 1.9607037 1.9623166 1.9635350
-:EIG00976: 1.9635350 1.9653309 1.9657376 1.9657376 1.9677551
-:EIG00981: 1.9681588 1.9681588 1.9694307 1.9700853 1.9700853
-:EIG00986: 1.9705313 1.9709848 1.9709848 1.9740983 1.9740983
-:EIG00991: 1.9745677 1.9745677 1.9764457 1.9764457 1.9767432
-:EIG00996: 1.9814997 1.9817953 1.9888593 1.9888593 1.9920577
-
-:EIG01001: 1.9962206 1.9962206 1.9978376 1.9978376 2.0090319
-:EIG01006: 2.0090319 2.0090952 2.0094590 2.0181229 2.0215850
-:EIG01011: 2.0215850 2.0223351 2.0223443 2.0230416 2.0230416
-:EIG01016: 2.0234273 2.0245753 2.0245753 2.0262706 2.0262706
-:EIG01021: 2.0349705 2.0452204 2.0452204 2.0466471 2.0476029
-:EIG01026: 2.0477282 2.0477282 2.0481175 2.0486407 2.0487021
-:EIG01031: 2.0487021 2.0507337 2.0507337 2.0515874 2.0530225
-:EIG01036: 2.0530225 2.0545122 2.0545122 2.0587800 2.0587800
-:EIG01041: 2.0588706 2.0611466 2.0612690 2.0612690 2.0623936
-:EIG01046: 2.0623936 2.0643462 2.0649343 2.0649343 2.0649516
-
-:EIG01051: 2.0715209 2.0724021 2.0724021 2.0740010 2.0742258
-:EIG01056: 2.0742258 2.0921338 2.0934290 2.0934290 2.0969141
-:EIG01061: 2.0993032 2.0993032 2.1065861 2.1085560 2.1085560
-:EIG01066: 2.1093342 2.1101986 2.1101986 2.1103593 2.1111055
-:EIG01071: 2.1117093 2.1117093 2.1158241 2.1158241 2.1165821
-:EIG01076: 2.1170436 2.1170436 2.1174439 2.1174439 2.1180817
-:EIG01081: 2.1214207 2.1218296 2.1218296 2.1228125 2.1228125
-:EIG01086: 2.1230963 2.1276603 2.1400453 2.1400453 2.1503800
-:EIG01091: 2.1503800 2.1509412 2.1518175 2.1518175 2.1535568
-:EIG01096: 2.1538639 2.1539035 2.1567901 2.1567901 2.1589054
-
-:EIG01101: 2.1589054 2.1596722 2.1620178 2.1620178 2.1626415
-:EIG01106: 2.1626415 2.1628968 2.1631896 2.1631896 2.1634555
-:EIG01111: 2.1636773 2.1650481 2.1650481 2.1654876 2.1654876
-:EIG01116: 2.1697560 2.1701927 2.1703555 2.1703555 2.1705111
-:EIG01121: 2.1722886 2.1722886 2.1756837 2.1763202 2.1763202
-:EIG01126: 2.1820375 2.1840352 2.1840352 2.1845038 2.1856335
-:EIG01131: 2.1857317 2.1862792 2.1862792 2.1864142 2.1864142
-:EIG01136: 2.1871264 2.1871264 2.1877428 2.1877428 2.1902068
-:EIG01141: 2.1908972 2.1929786 2.1929786 2.1981218 2.1999177
-:EIG01146: 2.2003100 2.2003100 2.2018748 2.2018748 2.2023284
-
-:EIG01151: 2.2067852 2.2078645 2.2078645 2.2085229 2.2088607
-:EIG01156: 2.2088607 2.2088721 2.2088721 2.2099401 2.2099401
-:EIG01161: 2.2100613 2.2111178 2.2117693 2.2117693 2.2119787
-:EIG01166: 2.2126653 2.2137014 2.2137014 2.2149317 2.2167087
-:EIG01171: 2.2167087 2.2167849 2.2182862 2.2182862 2.2199628
-:EIG01176: 2.2202625 2.2202625 2.2206654 2.2206654 2.2210976
-:EIG01181: 2.2216139 2.2216139 2.2223356 2.2223356 2.2231703
-:EIG01186: 2.2247234 2.2252828 2.2252828 2.2286637 2.2308047
-:EIG01191: 2.2431847 2.2432954 2.2432954 2.2433939 2.2433939
-:EIG01196: 2.2446898 2.2447985 2.2447985 2.2487712 2.2487712
-
-:EIG01201: 2.2495251 2.2525316 2.2525316 2.2542595 2.2556842
-:EIG01206: 2.2556842 2.2565417 2.2576407 2.2602256 2.2602256
-:EIG01211: 2.2717265 2.2717265 2.2722796 2.2738409 2.2738409
-:EIG01216: 2.2748722 2.2927455 2.3050024 2.3050024 2.3063422
-:EIG01221: 2.3102432 2.3102432 2.3368729 2.3410578 2.3410578
-:EIG01226: 2.3436581 2.3436581 2.3443650 2.3463807 2.3483175
-:EIG01231: 2.3489488 2.3489488 2.3510056 2.3510056 2.3510166
-:EIG01236: 2.3547118 2.3559601 2.3559601 2.3566253 2.3566253
-:EIG01241: 2.3607328 2.3788220 2.3788220 2.3792527 2.3810028
-:EIG01246: 2.3810028 2.3867021 2.3947525 2.3947525 2.3947664
-
-:EIG01251: 2.3954436 2.3954436 2.3968420 2.3968420 2.3979594
-:EIG01256: 2.3983750 2.3983964 2.3991561 2.3991561 2.3995187
-:EIG01261: 2.3995869 2.3995869 2.4020045 2.4020045 2.4045722
-:EIG01266: 2.4045722 2.4098004 2.4098004 2.4099838 2.4127550
-:EIG01271: 2.4129263 2.4129263 2.4132807 2.4135072 2.4135072
-:EIG01276: 2.4143535 2.4160646 2.4160646 2.4165158 2.4177222
-:EIG01281: 2.4178319 2.4178319 2.4186346 2.4186346 2.4198441
-:EIG01286: 2.4198441 2.4203030 2.4207646 2.4207646 2.4215454
-:EIG01291: 2.4215454 2.4230562 2.4244031 2.4277668 2.4277668
-:EIG01296: 2.4317343 2.4360133 2.4399221 2.4403302 2.4403302
-
-:EIG01301: 2.4408550 2.4422308 2.4422308 2.4424206 2.4424206
-:EIG01306: 2.4429888 2.4429888 2.4446719 2.4510094 2.4510094
-:EIG01311: 2.4520468 2.4521223 2.4521223 2.4541165 2.4557966
-:EIG01316: 2.4557966 2.4605439 2.4619432 2.4620261 2.4620261
-:EIG01321: 2.4671556 2.4679156 2.4679156 2.4689662 2.4689662
-:EIG01326: 2.4696541 2.4712980 2.4712980 2.4724707 2.4729432
-:EIG01331: 2.4729432 2.4752298 2.4752298 2.4779979 2.4804841
-:EIG01336: 2.4830669 2.4830669 2.4838822 2.4889220 2.4906452
-:EIG01341: 2.4906452 2.4912091 2.4912091 2.4971327
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454875 -0.398933 2.00000000
-:BAN00090: 90 -0.437548 -0.396874 2.00000000
-:BAN00091: 91 -0.433535 -0.390935 2.00000000
-:BAN00092: 92 -0.395703 -0.369693 2.00000000
-:BAN00093: 93 -0.383145 -0.307564 2.00000000
-:BAN00094: 94 -0.382616 -0.307564 2.00000000
-:BAN00095: 95 -0.375950 -0.307243 2.00000000
-:BAN00096: 96 -0.340182 -0.299889 2.00000000
-:BAN00097: 97 -0.305798 -0.268383 2.00000000
-:BAN00098: 98 -0.221698 -0.204559 1.90041892
-:BAN00099: 99 -0.204915 -0.193162 0.09958108
-:BAN00100: 100 -0.197335 -0.193162 0.00000000
-:BAN00101: 101 -0.156382 -0.100075 0.00000000
-:BAN00102: 102 -0.099429 -0.071640 0.00000000
-:BAN00103: 103 -0.098582 -0.058617 0.00000000
-:BAN00104: 104 -0.090759 -0.043055 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2048763967
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.815750
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6546 1.1368 0.0207 0.0030 0.3772 0.4868 0.2727 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6546 -1.1786 1.1368 -0.6464 0.0207 -0.8169 0.0030 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18167 -5.25432 5.07264 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.968998
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2802 1.2886 -0.7363 0.0302 -0.7466 0.0043 -0.8344
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52690 -0.52637 -2.53479 4.06168 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970788
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2906 0.0300 0.0041 0.4586 0.4826 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2757 1.2906 -0.7285 0.0300 -0.7638 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.43991 -0.12030 -2.64059 4.08050 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981096
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0305 -0.7557 0.0042 -0.8502
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20841 -0.19371 -2.29656 4.50497 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982168
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3016 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3016 -0.7217 0.0307 -0.7569 0.0042 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.41898 -2.11231 -2.30666 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993911
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3124 0.0309 0.0043 0.3629 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2663 1.3124 -0.7125 0.0309 -0.7648 0.0043 -0.8539
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75478 -1.46724 -2.28755 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987636
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3058 -0.7277 0.0309 -0.7620 0.0043 -0.8511
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60821 -2.31244 -2.29576 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982349
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6465 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6465 -1.2657 1.3004 -0.7184 0.0309 -0.7431 0.0043 -0.8408
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.71980 -2.28888 -2.43093 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984375
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3460 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3036 -0.7212 0.0307 -0.7571 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45108 -2.29178 -2.15929 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983959
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3028 -0.7223 0.0308 -0.7540 0.0043 -0.8490
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62087 -2.30568 -2.31519 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982956
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3012 -0.7154 0.0308 -0.7416 0.0043 -0.8396
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70350 -2.31804 -2.38548 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986388
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3058 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3058 -0.7148 0.0307 -0.7524 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19059 -0.05252 -2.21492 4.40551 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988274
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3091 -0.7055 0.0307 -0.7479 0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE 13 = 4.178419 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000001
-
-:SUM : SUM OF EIGENVALUES = -172.877184823
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.455825269 0.000000000 0.000000000 162.455825269
-
-:1S 001: 1S -19.801154533 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.082319887 2.314276521 20.954911978 0.000000000
-
-:1S 002: 1S -19.739582656 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.380024225 -35.131861268 -4.183113429 0.000000000
-
-:1S 003: 1S -19.734633838 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.661371649 -0.955831010 13.627892809 0.000000000
-
-:1S 004: 1S -19.721538860 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.133913336 0.000000000 0.000000000 -5.133913336
-
-:1S 005: 1S -19.719940565 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.570841357 0.000000000 0.000000000 -13.570841357
-
-:1S 006: 1S -19.705239467 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.362811455 0.000000000 0.000000000 1.362811455
-
-:1S 007: 1S -19.720609628 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.322703351 0.000000000 0.000000000 6.322703351
-
-:1S 008: 1S -19.714721022 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.542310826 0.000000000 0.000000000 -6.542310826
-
-:1S 009: 1S -19.718087345 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.354627266 0.000000000 0.000000000 -0.354627266
-
-:1S 010: 1S -19.718102469 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.463614790 0.000000000 0.000000000 -4.463614790
-
-:1S 011: 1S -19.711778984 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.274851984 -3.248525943 -4.155856429 0.000000000
-
-:1S 012: 1S -19.710616427 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700925291 Ry
-:CINT Core integral, Spin Up atom 1 1.99975931
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975384
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.754551 0.000000 122.810981 127.565531
-:RTO002: 2 4.608837 0.000000 122.765144 127.373982
-:RTO003: 3 4.608254 0.000000 122.763666 127.371920
-:RTO004: 4 4.606784 0.000000 122.759020 127.365804
-:RTO005: 5 4.605032 0.000000 122.758772 127.363804
-:RTO006: 6 4.605816 0.000000 122.752290 127.358106
-:RTO007: 7 4.610152 0.000000 122.755705 127.365857
-:RTO008: 8 4.610611 0.000000 122.758540 127.369151
-:RTO009: 9 4.604187 0.000000 122.757776 127.361963
-:RTO010: 10 4.607975 0.000000 122.757636 127.365611
-:RTO011: 11 4.610067 0.000000 122.758155 127.368221
-:RTO012: 12 4.601904 0.000000 122.756896 127.358799
-:RTO013: 13 4.590519 0.000000 122.756811 127.347330
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4287922
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8155102
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687535
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705429
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808497
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9819217
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9936644
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873887
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9821035
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9841300
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9837129
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9827099
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9861406
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9880289
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4331009
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217847
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693225
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704520
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808206
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813086
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928157
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872494
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819515
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834320
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835734
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825672
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853824
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869866
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0075556
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006814
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001976
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000782
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007410
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0010219
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001655
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001779
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008363
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001642
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001673
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0009070
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0012465
-
-:DIS : CHARGE DISTANCE ( 0.0075556 for atom 1 spin 1) 0.0009167
-:BIG check (qbig,qrms,qtot) 0.252D-02 0.139D-02 0.917D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 29 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70134 DISTAN 1.145E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33952 DISTAN 3.897E-02 %
- Step History
- 1 1.6085E-01 9.9263E-01 3.0727E-03 1.0000E+00
- 2 1.6091E-01 9.5777E-01 3.1164E-03 1.0000E+00
- 3 1.6421E-01 1.0402E+00 4.4172E-03 1.0000E+00
- 4 1.6245E-01 9.9705E-01 4.1599E-03 1.0000E+00
- 5 1.6190E-01 1.0156E+00 4.6710E-03 1.0000E+00
- 6 1.6037E-01 9.8235E-01 3.2835E-03 1.0000E+00
- 7 1.6102E-01 1.0266E+00 6.6489E-03 1.0000E+00
- 8 1.5918E-01 1.0266E+00 7.5416E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 21
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 6.769672E-01 0.000000E+00 1.964907E-02 7.964239E+00 8.634927E+00 0.000000E+00
- 2 7.393918E-03 0.000000E+00 1.736720E-02 3.394681E-02 4.972368E-02 0.000000E+00
- 3 2.536934E-04 0.000000E+00 2.763511E-01 1.811181E-03 -1.899605E-05 2.287453E-05
- 4 1.533204E-06 0.000000E+00 1.649740E-02 2.613531E-06 -1.899605E-05 -2.287453E-05
- 5 2.383311E-07 0.000000E+00 1.569391E-02 5.048935E-07 3.509100E-06 0.000000E+00
- 6 8.915512E-08 0.000000E+00 2.005932E-02 1.572524E-07 4.306229E-07 0.000000E+00
- 7 2.103442E-08 0.000000E+00 1.510887E-02 4.155344E-08 1.362221E-07 0.000000E+00
- 8 8.470830E-09 0.000000E+00 3.038897E-01 8.508373E-08 3.575217E-08 0.000000E+00
-
-:INFO : <Y>/<S> 0.565D+01 0.118D+02
-:INFO : Ratio Explained 6.334E-07
-Expected diagonalization 6.6640E-08 1.2145E-03
-:INFO : Singular value 8.684E+00 Weight 1.000E+00 Projections 1.176E-02 -2.623E-02
-:INFO : Singular value 4.954E-02 Weight 9.994E-01 Projections 1.168E-02 -1.363E-02
-:INFO : Singular value 1.087E-04 Weight 7.944E-03 Projections 6.239E-03 8.194E-05
-:INFO : Singular value 1.311E-05 Weight 1.166E-04 Projections 1.174E-02 -1.446E-05
-:INFO : Singular value 2.526E-06 Weight 4.328E-06 Projections 1.174E-02 5.463E-07
-:INFO : Singular value 4.444E-07 Weight 1.339E-07 Projections 1.180E-02 4.812E-08
-:INFO : Singular value 1.415E-07 Weight 1.358E-08 Projections 1.175E-02 -4.161E-09
-:INFO : Singular value 2.868E-08 Weight 5.577E-10 Projections -2.620E-03 -3.249E-10
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 179.51 3.280E+01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.52 1.130E+02
-:INFOA : Angle MSEC to MSR1 Cauchy -1.00
-:INFO : Bounds 0.157D+00 0.200D+00 0.411D+02 0.157D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 1.021 PRED 0.008 NEXT 0.004 COND 1.09E+00
-:INFOA : Angle MSEC to MSR1 Full 0.17
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.761E-03 |PRATT|= 5.242E-02 ANGLE= 30.2 DEGREES
-:DIRQ : |MSR1|= 1.891E-03 |PRATT|= 5.238E-02 ANGLE= 31.2 DEGREES
-:DIR : |MSR1|= 2.584E-03 |PRATT|= 7.410E-02 ANGLE= 30.8 DEGREES
-:MIX : MSR1 REGULARIZATION: 1.21E-03 GREED: 0.157 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4337410
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217116
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692982
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704424
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808098
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813046
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928184
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872378
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819376
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834327
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835603
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825594
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853799
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869892
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707395
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.480 0.000 0.000 -25.480 partial forces
-:FOR002: 2.ATOM 50.611 -50.408 4.526 0.000 partial forces
-:FOR003: 3.ATOM 10.738 -0.041 10.738 0.000 partial forces
-:FOR004: 4.ATOM 6.447 -5.330 -3.626 0.000 partial forces
-:FOR005: 5.ATOM 3.989 0.000 0.000 3.989 partial forces
-:FOR006: 6.ATOM 34.474 0.000 0.000 34.474 partial forces
-:FOR007: 7.ATOM 2.673 0.000 0.000 -2.673 partial forces
-:FOR008: 8.ATOM 9.051 0.000 0.000 -9.051 partial forces
-:FOR009: 9.ATOM 4.809 0.000 0.000 4.809 partial forces
-:FOR010: 10.ATOM 0.721 0.000 0.000 0.721 partial forces
-:FOR011: 11.ATOM 1.811 0.000 0.000 1.811 partial forces
-:FOR012: 12.ATOM 3.338 1.848 2.780 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.740 22.067 0.000 partial forces
-:FCA002: 2.ATOM -50.408 4.526 0.000 partial forces
-:FCA003: 3.ATOM -0.041 10.738 0.000 partial forces
-:FCA004: 4.ATOM -5.330 -3.626 0.000 partial forces
-:FCA005: 5.ATOM 1.995 3.455 0.000 partial forces
-:FCA006: 6.ATOM 17.237 29.855 0.000 partial forces
-:FCA007: 7.ATOM -2.673 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.526 -7.839 0.000 partial forces
-:FCA009: 9.ATOM 4.809 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.361 0.625 0.000 partial forces
-:FCA011: 11.ATOM 1.811 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.848 2.780 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.711136781 14.711136781 0.000000000 partial forces
-:FGL002: 2.ATOM -58.206155972 -24.576660731 0.000000000 partial forces
-:FGL003: 3.ATOM -0.047694558 10.713906553 0.000000000 partial forces
-:FGL004: 4.ATOM -6.154575587 -6.703360712 0.000000000 partial forces
-:FGL005: 5.ATOM 2.303156486 4.606312971 0.000000000 partial forces
-:FGL006: 6.ATOM 19.903571761 39.807143523 0.000000000 partial forces
-:FGL007: 7.ATOM -3.086400733 -1.543200366 0.000000000 partial forces
-:FGL008: 8.ATOM -5.225708651 -10.451417302 0.000000000 partial forces
-:FGL009: 9.ATOM 5.552726602 2.776363301 0.000000000 partial forces
-:FGL010: 10.ATOM 0.416368784 0.832737567 0.000000000 partial forces
-:FGL011: 11.ATOM 2.091298716 1.045649358 0.000000000 partial forces
-:FGL012: 12.ATOM 2.134135416 3.846915561 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE031: 31. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11497E+01
-:EFG001: EFG = 4.75784 *10**21 V / m**2
- V20 TOT/SRF= 4.12041 0.19363
- V22 TOT/SRF= 1.25712 -1.00287
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12180 0.00000 0.00000 -1.12180 0.00000 0.00000
- 0.00000 -3.63604 0.00000 0.00000 -3.63604 0.00000
- 0.00000 0.00000 4.75784 0.00000 0.00000 4.75784
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52844
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22296 *10**21 V / m**2
- V20 TOT/SRF= 1.92514 -1.05265
- V22 TOT/SRF= 0.36902 -0.09772
- V22M TOT/SRF= -0.54411 -0.04466
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74246 -0.54411 0.00000 -0.45404 0.00000 0.00000
- -0.54411 -1.48050 0.00000 0.00000 -1.76892 0.00000
- 0.00000 0.00000 2.22296 0.00000 0.00000 2.22296
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5301 0.0000
- -0.5301 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59150
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31128 *10**21 V / m**2
- V20 TOT/SRF= 2.00163 -1.00571
- V22 TOT/SRF= 0.54331 -0.00448
- V22M TOT/SRF= -0.09181 0.02149
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61233 -0.09181 0.00000 -0.60463 0.00000 0.00000
- -0.09181 -1.69895 0.00000 0.00000 -1.70665 0.00000
- 0.00000 0.00000 2.31128 0.00000 0.00000 2.31128
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47680
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70006 *10**21 V / m**2
- V20 TOT/SRF= 2.33832 -0.99700
- V22 TOT/SRF= 0.03096 -0.01046
- V22M TOT/SRF= -0.18115 -0.00028
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31907 -0.18115 0.00000 -1.16626 0.00000 0.00000
- -0.18115 -1.38099 0.00000 0.00000 -1.53380 0.00000
- 0.00000 0.00000 2.70006 0.00000 0.00000 2.70006
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8436 0.0000
- -0.8436 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13613
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63512 *10**21 V / m**2
- V20 TOT/SRF= -1.21722 0.50200
- V22 TOT/SRF= 1.93236 -0.86203
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63512 0.00000 0.00000 2.63512 0.00000 0.00000
- 0.00000 -1.22959 0.00000 0.00000 -1.22959 0.00000
- 0.00000 0.00000 -1.40553 0.00000 0.00000 -1.40553
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06677
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90552 *10**21 V / m**2
- V20 TOT/SRF= -1.16097 0.53933
- V22 TOT/SRF= 1.23523 -0.95280
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90552 0.00000 0.00000 1.90552 0.00000 0.00000
- 0.00000 -0.56495 0.00000 0.00000 -0.56495 0.00000
- 0.00000 0.00000 -1.34058 0.00000 0.00000 -1.34058
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40704
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77926 *10**21 V / m**2
- V20 TOT/SRF= -1.21826 0.48676
- V22 TOT/SRF= 2.07589 -0.88582
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77926 0.00000 0.00000 2.77926 0.00000 0.00000
- 0.00000 -1.37253 0.00000 0.00000 -1.37253 0.00000
- 0.00000 0.00000 -1.40672 0.00000 0.00000 -1.40672
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01230
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91612 *10**21 V / m**2
- V20 TOT/SRF= -1.30521 0.50417
- V22 TOT/SRF= 2.16255 -0.84690
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91612 0.00000 0.00000 2.91612 0.00000 0.00000
- 0.00000 -1.40899 0.00000 0.00000 -1.40899 0.00000
- 0.00000 0.00000 -1.50712 0.00000 0.00000 -1.50712
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03365
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66383 *10**21 V / m**2
- V20 TOT/SRF= -1.09790 0.50145
- V22 TOT/SRF= 2.02996 -0.86348
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66383 0.00000 0.00000 2.66383 0.00000 0.00000
- 0.00000 -1.39609 0.00000 0.00000 -1.39609 0.00000
- 0.00000 0.00000 -1.26774 0.00000 0.00000 -1.26774
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04818
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81675 *10**21 V / m**2
- V20 TOT/SRF= -1.22271 0.49599
- V22 TOT/SRF= 2.11082 -0.85695
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81675 0.00000 0.00000 2.81675 0.00000 0.00000
- 0.00000 -1.40489 0.00000 0.00000 -1.40489 0.00000
- 0.00000 0.00000 -1.41186 0.00000 0.00000 -1.41186
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90261 *10**21 V / m**2
- V20 TOT/SRF= -1.29112 0.48537
- V22 TOT/SRF= 2.15718 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90261 0.00000 0.00000 2.90261 0.00000 0.00000
- 0.00000 -1.41175 0.00000 0.00000 -1.41175 0.00000
- 0.00000 0.00000 -1.49086 0.00000 0.00000 -1.49086
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02726
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61295 *10**21 V / m**2
- V20 TOT/SRF= 2.26288 -1.00628
- V22 TOT/SRF= 0.02296 0.01016
- V22M TOT/SRF= -0.04272 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28351 -0.04272 0.00000 -1.25797 0.00000 0.00000
- -0.04272 -1.32944 0.00000 0.00000 -1.35497 0.00000
- 0.00000 0.00000 2.61295 0.00000 0.00000 2.61295
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5978 0.0000
- -0.5978 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03712
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38542 *10**21 V / m**2
- V20 TOT/SRF= 2.06583 -1.02355
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19271 0.00000 0.00000 -1.19271 0.00000 0.00000
- 0.00000 -1.19271 0.00000 0.00000 -1.19271 0.00000
- 0.00000 0.00000 2.38542 0.00000 0.00000 2.38542
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.651452439 0.000000000 0.000000000 -188.651452439
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.350616096 -52.782220660 -16.665169798 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.290925956 35.251490904 14.950832740 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.859288663 -4.395795904 -17.309857594 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.167199727 0.000000000 0.000000000 9.167199727
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.118130809 0.000000000 0.000000000 48.118130809
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.027382046 0.000000000 0.000000000 -4.027382046
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.311013387 0.000000000 0.000000000 -15.311013387
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.367952641 0.000000000 0.000000000 11.367952641
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.048658004 0.000000000 0.000000000 1.048658004
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.299620319 0.000000000 0.000000000 6.299620319
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.609962765 5.109574226 6.929914144 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708202E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708202E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904080E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904080E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907084E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907084E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866851E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866851E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894005E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894005E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146331E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146331E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892983E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892983E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884209E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884209E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912245E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912245E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889896E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889896E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887239E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887239E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955181E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955181E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977255E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977255E-03
-:DEN : DENSITY INTEGRAL = -1608.20662707 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69370 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83350 -2.69370 -1.13980 v5,v5c,v5x -0.00900 0.12968 -0.13868
-:VZERY:v0,v0c,v0x -0.17549 0.00000 -0.17549 v5,v5c,v5x -0.17549 0.00000 -0.17549
-:VZERX:v0,v0c,v0x -0.27552 -0.08304 -0.19249 v5,v5c,v5x -0.12053 0.04148 -0.16201
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1790
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4049
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642737 -1.6011453 -1.6011453 -1.5965142 -1.5965142
-:EIG00006: -1.5955050 -1.5630514 -1.4624815 -1.4616545 -1.4616545
-:EIG00011: -1.4551588 -1.4551588 -1.4313795 -1.3947799 -1.3947799
-:EIG00016: -1.3932428 -1.3868160 -1.3868160 -1.3284212 -1.2344150
-:EIG00021: -1.2327849 -1.2327849 -1.2292339 -1.2292339 -1.1866095
-:EIG00026: -1.1573303 -1.1571090 -1.1571090 -1.1370946 -1.1370946
-:EIG00031: -1.0990530 -1.0580179 -1.0569528 -1.0569528 -1.0364613
-:EIG00036: -1.0364613 -0.9591703 -0.8804930 -0.8804930 -0.8804274
-:EIG00041: -0.8739426 -0.8739426 -0.8673628 -0.8658393 -0.8631949
-:EIG00046: -0.8631949 -0.8283193 -0.8283193 -0.7741936 -0.7624629
-
-:EIG00051: -0.7587039 -0.7568605 -0.7568605 -0.7294298 -0.7294298
-:EIG00056: -0.7132341 -0.6844088 -0.6844088 -0.6806270 -0.6806270
-:EIG00061: -0.6804047 -0.6698519 -0.6688550 -0.6688550 -0.6653741
-:EIG00066: -0.6653741 -0.6652934 -0.6650309 -0.6626123 -0.6626123
-:EIG00071: -0.6467484 -0.5840168 -0.5840168 -0.5427074 -0.5360958
-:EIG00076: -0.5360958 -0.5323471 -0.5256709 -0.5245096 -0.5245096
-:EIG00081: -0.5217644 -0.5217644 -0.5118036 -0.4979033 -0.4566887
-:EIG00086: -0.4566887 -0.4563106 -0.4548899 -0.4548899 -0.4335468
-:EIG00091: -0.4335468 -0.3957316 -0.3075695 -0.3075695 -0.3072608
-:EIG00096: -0.3058154 -0.3058154 -0.2210624 -0.1933827 -0.1933827
-
-:EIG00101: -0.1000903 -0.0985805 -0.0985805 -0.0907830 -0.0907830
-:EIG00106: -0.0374345 0.0420617 0.0420617 0.0468439 0.0489809
-:EIG00111: 0.0525005 0.0525005 0.1019872 0.1090104 0.1093250
-:EIG00116: 0.1411139 0.1411388 0.1411388 0.1441391 0.1441391
-:EIG00121: 0.1535214 0.1722715 0.1792902 0.1792902 0.1855575
-:EIG00126: 0.1855575 0.1887016 0.1977352 0.1984385 0.1984385
-:EIG00131: 0.2001863 0.2001863 0.2012281 0.2039892 0.2064419
-:EIG00136: 0.2064419 0.2067706 0.2067706 0.2087453 0.2133749
-:EIG00141: 0.2820665 0.2827072 0.2845939 0.2845939 0.2851299
-:EIG00146: 0.2851299 0.3069123 0.3078108 0.3078108 0.3099456
-
-:EIG00151: 0.3099456 0.3130396 0.3251585 0.3307965 0.3313976
-:EIG00156: 0.3313976 0.3332583 0.3332583 0.3383306 0.3393327
-:EIG00161: 0.3393327 0.3402125 0.3431292 0.3465954 0.3465954
-:EIG00166: 0.3669627 0.3870898 0.3893641 0.3893641 0.3894289
-:EIG00171: 0.3897632 0.3897632 0.3927941 0.3995767 0.3995767
-:EIG00176: 0.4007522 0.4007522 0.4011292 0.4023437 0.4059409
-:EIG00181: 0.4059409 0.4064888 0.4100365 0.4100365 0.4247966
-:EIG00186: 0.4263418 0.4263418 0.4281486 0.4281486 0.4285765
-:EIG00191: 0.4338538 0.4338538 0.4344435 0.4344435 0.4348037
-:EIG00196: 0.4389576 0.4419832 0.4501215 0.4501215 0.4618732
-
-:EIG00201: 0.4618732 0.4654767 0.4654767 0.4656278 0.4731710
-:EIG00206: 0.4731710 0.4739528 0.4739528 0.4742108 0.4745271
-:EIG00211: 0.4812569 0.4825832 0.4825832 0.4850633 0.4850633
-:EIG00216: 0.4875602 0.4876421 0.4876421 0.4880630 0.4880630
-:EIG00221: 0.4883244 0.4885616 0.4958844 0.4973620 0.4973620
-:EIG00226: 0.4988629 0.4988629 0.4991423 0.5005914 0.5005914
-:EIG00231: 0.5018182 0.5023257 0.5023257 0.5062497 0.5572158
-:EIG00236: 0.5692412 0.5714131 0.5714131 0.5714990 0.5721698
-:EIG00241: 0.5721698 0.5939315 0.5969359 0.5972873 0.5972873
-:EIG00246: 0.5987580 0.5987580 0.5997271 0.6014211 0.6014211
-
-:EIG00251: 0.6051857 0.6051857 0.6056451 0.6067302 0.6070692
-:EIG00256: 0.6185109 0.6185109 0.6191320 0.6193495 0.6193495
-:EIG00261: 0.6193596 0.6241997 0.6264839 0.6264839 0.6307675
-:EIG00266: 0.6312019 0.6312019 0.6325357 0.6358330 0.6358330
-:EIG00271: 0.6462741 0.6473666 0.6473666 0.6508435 0.6508435
-:EIG00276: 0.6511497 0.6522649 0.6522649 0.6664163 0.6747282
-:EIG00281: 0.6747282 0.6751659 0.6751659 0.6757213 0.6758420
-:EIG00286: 0.6818734 0.6870596 0.6870596 0.6882108 0.6882108
-:EIG00291: 0.6890401 0.6895743 0.6895743 0.6921077 0.6935053
-:EIG00296: 0.6935053 0.6956958 0.7000734 0.7002142 0.7007670
-
-:EIG00301: 0.7012358 0.7012358 0.7022358 0.7022358 0.7060657
-:EIG00306: 0.7123592 0.7132713 0.7132713 0.7143891 0.7143891
-:EIG00311: 0.7144461 0.7173485 0.7173485 0.7176636 0.7181235
-:EIG00316: 0.7181235 0.7185545 0.7185545 0.7246941 0.7669777
-:EIG00321: 0.7677648 0.7677648 0.7685676 0.7690917 0.7690917
-:EIG00326: 0.7747991 0.7751265 0.7768711 0.7768711 0.7781445
-:EIG00331: 0.7781445 0.7785013 0.7848210 0.7869694 0.7876802
-:EIG00336: 0.7876802 0.7877864 0.7877864 0.7885891 0.7885891
-:EIG00341: 0.7888497 0.7893904 0.7894656 0.7894656 0.7998375
-:EIG00346: 0.8076976 0.8081579 0.8081579 0.8086697 0.8086697
-
-:EIG00351: 0.8097308 0.8097308 0.8098352 0.8102375 0.8115062
-:EIG00356: 0.8115062 0.8146291 0.8146291 0.8366194 0.8550234
-:EIG00361: 0.8588190 0.8588190 0.8626238 0.8626238 0.8631884
-:EIG00366: 0.8633659 0.8634299 0.8634299 0.8650388 0.8650388
-:EIG00371: 0.8691079 0.8691079 0.8694013 0.8719380 0.8758194
-:EIG00376: 0.8758194 0.8768353 0.8768353 0.8778490 0.8779148
-:EIG00381: 0.8782419 0.8800801 0.8805586 0.8805586 0.8822096
-:EIG00386: 0.8825489 0.8825489 0.9019893 0.9019893 0.9027266
-:EIG00391: 0.9027266 0.9030502 0.9030502 0.9036017 0.9038733
-:EIG00396: 0.9046021 0.9052463 0.9052463 0.9073155 0.9077535
-
-:EIG00401: 0.9087935 0.9087935 0.9109498 0.9109498 0.9114998
-:EIG00406: 0.9208797 0.9208797 0.9223800 0.9276503 0.9276503
-:EIG00411: 0.9284373 0.9291035 0.9291035 0.9512893 0.9575109
-:EIG00416: 0.9575109 0.9583109 0.9583736 0.9587257 0.9587257
-:EIG00421: 0.9603976 0.9603976 0.9631105 0.9699169 0.9699169
-:EIG00426: 0.9801103 0.9803582 0.9803582 0.9809190 0.9832491
-:EIG00431: 0.9832491 0.9936241 0.9953827 0.9963039 0.9963039
-:EIG00436: 0.9963691 0.9974782 0.9974782 0.9979259 0.9994826
-:EIG00441: 0.9994826 1.0017447 1.0017447 1.0039238 1.0113993
-:EIG00446: 1.0113993 1.0115436 1.0134098 1.0134098 1.0163077
-
-:EIG00451: 1.0220953 1.0220953 1.0240033 1.0269813 1.0326586
-:EIG00456: 1.0326586 1.0332523 1.0332523 1.0352317 1.0352317
-:EIG00461: 1.0356287 1.0370299 1.0373250 1.0411720 1.0411720
-:EIG00466: 1.0465428 1.0465428 1.0497154 1.0579412 1.0609965
-:EIG00471: 1.0611622 1.0611622 1.0623420 1.0623420 1.0643184
-:EIG00476: 1.0643363 1.0643363 1.0713232 1.0713232 1.0804019
-:EIG00481: 1.0975588 1.1297970 1.1298391 1.1298391 1.1339911
-:EIG00486: 1.1339911 1.1493461 1.1526801 1.1526801 1.1557739
-:EIG00491: 1.1563283 1.1563283 1.1573183 1.1585302 1.1585302
-:EIG00496: 1.1594284 1.1594284 1.1663925 1.1755469 1.1821697
-
-:EIG00501: 1.1840726 1.1840726 1.1846618 1.1849168 1.1849168
-:EIG00506: 1.1887136 1.1937110 1.1996939 1.1996939 1.2015815
-:EIG00511: 1.2040348 1.2040348 1.2081385 1.2081385 1.2093097
-:EIG00516: 1.2093097 1.2094301 1.2119302 1.2123975 1.2132584
-:EIG00521: 1.2132584 1.2146680 1.2147017 1.2147017 1.2150993
-:EIG00526: 1.2150993 1.2165334 1.2165334 1.2185207 1.2231674
-:EIG00531: 1.2231674 1.2237133 1.2239140 1.2272733 1.2273541
-:EIG00536: 1.2273541 1.2286178 1.2286178 1.2311063 1.2378523
-:EIG00541: 1.2378523 1.2391926 1.2403194 1.2404053 1.2404053
-:EIG00546: 1.2404966 1.2410764 1.2410764 1.2412477 1.2412477
-
-:EIG00551: 1.2416575 1.2432257 1.2434232 1.2434232 1.2508893
-:EIG00556: 1.2508893 1.2545749 1.2589914 1.2714052 1.2714052
-:EIG00561: 1.2729890 1.2739789 1.2739789 1.2775631 1.2779631
-:EIG00566: 1.2779631 1.2799234 1.2808019 1.2808019 1.2820901
-:EIG00571: 1.2951017 1.2957140 1.2977675 1.2977675 1.2999041
-:EIG00576: 1.2999041 1.3016505 1.3016505 1.3037948 1.3155099
-:EIG00581: 1.3159835 1.3159835 1.3170773 1.3197219 1.3197219
-:EIG00586: 1.3226305 1.3226305 1.3242718 1.3242718 1.3249706
-:EIG00591: 1.3262980 1.3270941 1.3270941 1.3311750 1.3341387
-:EIG00596: 1.3361851 1.3361851 1.3479034 1.3481918 1.3482063
-
-:EIG00601: 1.3482063 1.3488625 1.3488625 1.3496923 1.3496923
-:EIG00606: 1.3501647 1.3501647 1.3509201 1.3509201 1.3513348
-:EIG00611: 1.3584526 1.3584526 1.3589474 1.3607550 1.3622654
-:EIG00616: 1.3622654 1.3632094 1.3645608 1.3708065 1.3708065
-:EIG00621: 1.3711115 1.3720344 1.3720344 1.3732522 1.3732522
-:EIG00626: 1.3741687 1.3759641 1.3759641 1.3764208 1.3767604
-:EIG00631: 1.3783801 1.3783801 1.3793197 1.3818786 1.3819702
-:EIG00636: 1.3819702 1.3840501 1.3840501 1.3846979 1.3847316
-:EIG00641: 1.3847316 1.3848377 1.3848377 1.3850455 1.3905295
-:EIG00646: 1.3963783 1.3963783 1.3969786 1.4167092 1.4171465
-
-:EIG00651: 1.4171465 1.4173841 1.4200912 1.4264727 1.4264727
-:EIG00656: 1.4273954 1.4273954 1.4320708 1.4320708 1.4327313
-:EIG00661: 1.4346406 1.4346406 1.4352441 1.4352441 1.4357162
-:EIG00666: 1.4369780 1.4374465 1.4422358 1.4445038 1.4445038
-:EIG00671: 1.4474369 1.4509844 1.4509844 1.4516195 1.4516195
-:EIG00676: 1.4529278 1.4530827 1.4530827 1.4618715 1.4618715
-:EIG00681: 1.4629623 1.4651228 1.4697117 1.4697117 1.4719497
-:EIG00686: 1.4735736 1.4735736 1.4739487 1.4739487 1.4742331
-:EIG00691: 1.4754432 1.4800937 1.4800937 1.4807149 1.4901502
-:EIG00696: 1.4905215 1.4905215 1.4925581 1.4925581 1.4963275
-
-:EIG00701: 1.4963275 1.4964414 1.4985814 1.5022204 1.5022204
-:EIG00706: 1.5041800 1.5041800 1.5045315 1.5050449 1.5056785
-:EIG00711: 1.5056785 1.5067165 1.5067165 1.5067732 1.5071792
-:EIG00716: 1.5071792 1.5073121 1.5245758 1.5245758 1.5257375
-:EIG00721: 1.5262842 1.5262842 1.5263310 1.5277332 1.5277332
-:EIG00726: 1.5302084 1.5416250 1.5416250 1.5426806 1.5473541
-:EIG00731: 1.5551157 1.5551157 1.5553532 1.5568138 1.5568138
-:EIG00736: 1.5581155 1.5592696 1.5692781 1.5692781 1.5725534
-:EIG00741: 1.5725534 1.5748549 1.5748549 1.5762057 1.5769458
-:EIG00746: 1.5769458 1.5771403 1.5776028 1.5776028 1.5776268
-
-:EIG00751: 1.5819794 1.5830088 1.5845905 1.5845905 1.5846071
-:EIG00756: 1.5860927 1.5860927 1.5886926 1.5966584 1.6006755
-:EIG00761: 1.6006755 1.6037786 1.6037786 1.6040500 1.6051626
-:EIG00766: 1.6051626 1.6051732 1.6066281 1.6091621 1.6091621
-:EIG00771: 1.6098319 1.6098319 1.6107318 1.6167442 1.6183404
-:EIG00776: 1.6183404 1.6292370 1.6348793 1.6348793 1.6394147
-:EIG00781: 1.6394147 1.6400456 1.6401772 1.6423783 1.6423783
-:EIG00786: 1.6482284 1.6482284 1.6483360 1.6490849 1.6505380
-:EIG00791: 1.6505380 1.6512568 1.6515875 1.6515875 1.6528355
-:EIG00796: 1.6533478 1.6533478 1.6538741 1.6538741 1.6552128
-
-:EIG00801: 1.6591696 1.6600330 1.6600330 1.6614925 1.6614925
-:EIG00806: 1.6623759 1.6626345 1.6626345 1.6630437 1.6640376
-:EIG00811: 1.6640376 1.6647922 1.6648129 1.6648129 1.6679613
-:EIG00816: 1.6718852 1.6767566 1.6767566 1.6790769 1.6924088
-:EIG00821: 1.6967696 1.6976986 1.6976986 1.6979738 1.6979738
-:EIG00826: 1.6992111 1.6992111 1.7017409 1.7017409 1.7032992
-:EIG00831: 1.7047885 1.7240945 1.7255584 1.7255584 1.7259325
-:EIG00836: 1.7259325 1.7297676 1.7388143 1.7555163 1.7555163
-:EIG00841: 1.7555722 1.7562746 1.7562746 1.7578446 1.7578446
-:EIG00846: 1.7581881 1.7596096 1.7596096 1.7605890 1.7605890
-
-:EIG00851: 1.7610330 1.7636626 1.7686444 1.7686444 1.7707003
-:EIG00856: 1.7716437 1.7716437 1.7745381 1.7760310 1.7760310
-:EIG00861: 1.7809888 1.7862577 1.7867189 1.7870354 1.7870354
-:EIG00866: 1.7870430 1.7870430 1.7880722 1.7888053 1.7888053
-:EIG00871: 1.7889548 1.7889548 1.7891343 1.7904037 1.7904037
-:EIG00876: 1.7942955 1.7942955 1.7952687 1.7952687 1.7966787
-:EIG00881: 1.7973344 1.8007699 1.8015669 1.8015669 1.8075331
-:EIG00886: 1.8120962 1.8288644 1.8289578 1.8289578 1.8296747
-:EIG00891: 1.8296747 1.8331803 1.8372092 1.8372092 1.8378405
-:EIG00896: 1.8392739 1.8392739 1.8448271 1.8448271 1.8454930
-
-:EIG00901: 1.8490795 1.8527370 1.8527370 1.8585302 1.8623737
-:EIG00906: 1.8623737 1.8682203 1.8682203 1.8709758 1.8716205
-:EIG00911: 1.8716547 1.8716547 1.8727848 1.8727848 1.8815010
-:EIG00916: 1.8866655 1.8866655 1.8893829 1.8895195 1.8895195
-:EIG00921: 1.8936954 1.8960819 1.8960819 1.9015961 1.9015961
-:EIG00926: 1.9029898 1.9037737 1.9037737 1.9037935 1.9040559
-:EIG00931: 1.9040559 1.9054664 1.9065925 1.9108408 1.9111817
-:EIG00936: 1.9111817 1.9215796 1.9215796 1.9241859 1.9250188
-:EIG00941: 1.9251105 1.9251105 1.9256103 1.9256103 1.9280140
-:EIG00946: 1.9280140 1.9286269 1.9312902 1.9395475 1.9395475
-
-:EIG00951: 1.9396083 1.9409500 1.9409500 1.9446076 1.9446076
-:EIG00956: 1.9459984 1.9472358 1.9472358 1.9474151 1.9489600
-:EIG00961: 1.9528082 1.9528082 1.9536317 1.9538205 1.9538205
-:EIG00966: 1.9561438 1.9561802 1.9561802 1.9574120 1.9576532
-:EIG00971: 1.9577664 1.9577664 1.9608006 1.9624454 1.9636179
-:EIG00976: 1.9636179 1.9654700 1.9658290 1.9658290 1.9678077
-:EIG00981: 1.9682257 1.9682257 1.9696541 1.9701001 1.9701001
-:EIG00986: 1.9706059 1.9712592 1.9712592 1.9741800 1.9741800
-:EIG00991: 1.9746672 1.9746672 1.9765661 1.9765661 1.9766223
-:EIG00996: 1.9814379 1.9818714 1.9888748 1.9888748 1.9920932
-
-:EIG01001: 1.9962414 1.9962414 1.9978903 1.9978903 2.0090095
-:EIG01006: 2.0090095 2.0091720 2.0093637 2.0183353 2.0217978
-:EIG01011: 2.0217978 2.0222627 2.0224291 2.0231324 2.0231324
-:EIG01016: 2.0236882 2.0246868 2.0246868 2.0263963 2.0263963
-:EIG01021: 2.0350533 2.0452238 2.0452238 2.0466290 2.0476068
-:EIG01026: 2.0477088 2.0477088 2.0481234 2.0486411 2.0487013
-:EIG01031: 2.0487013 2.0507580 2.0507580 2.0515724 2.0530157
-:EIG01036: 2.0530157 2.0545877 2.0545877 2.0587553 2.0587553
-:EIG01041: 2.0588609 2.0612514 2.0613251 2.0613251 2.0625166
-:EIG01046: 2.0625166 2.0644544 2.0649918 2.0650023 2.0650023
-
-:EIG01051: 2.0715188 2.0724600 2.0724600 2.0739162 2.0742417
-:EIG01056: 2.0742417 2.0921642 2.0935468 2.0935468 2.0970121
-:EIG01061: 2.0993950 2.0993950 2.1067281 2.1085480 2.1085480
-:EIG01066: 2.1093490 2.1102263 2.1102263 2.1103901 2.1111401
-:EIG01071: 2.1117133 2.1117133 2.1158432 2.1158432 2.1165989
-:EIG01076: 2.1171083 2.1171083 2.1174775 2.1174775 2.1181271
-:EIG01081: 2.1214372 2.1218777 2.1218777 2.1229210 2.1229210
-:EIG01086: 2.1232670 2.1276954 2.1400448 2.1400448 2.1504289
-:EIG01091: 2.1504289 2.1510149 2.1519077 2.1519077 2.1535974
-:EIG01096: 2.1538221 2.1539286 2.1568211 2.1568211 2.1589644
-
-:EIG01101: 2.1589644 2.1597531 2.1621064 2.1621064 2.1627470
-:EIG01106: 2.1627470 2.1628141 2.1632465 2.1632465 2.1634647
-:EIG01111: 2.1636989 2.1650589 2.1650589 2.1655657 2.1655657
-:EIG01116: 2.1699901 2.1701855 2.1703765 2.1703765 2.1705096
-:EIG01121: 2.1722799 2.1722799 2.1757630 2.1763444 2.1763444
-:EIG01126: 2.1820857 2.1841174 2.1841174 2.1846897 2.1856447
-:EIG01131: 2.1858842 2.1863957 2.1863957 2.1864106 2.1864106
-:EIG01136: 2.1871712 2.1871712 2.1877747 2.1877747 2.1903848
-:EIG01141: 2.1910136 2.1930241 2.1930241 2.1980939 2.2000115
-:EIG01146: 2.2003656 2.2003656 2.2018295 2.2018295 2.2023420
-
-:EIG01151: 2.2068015 2.2079017 2.2079017 2.2086024 2.2088715
-:EIG01156: 2.2088715 2.2089756 2.2089756 2.2099664 2.2099664
-:EIG01161: 2.2101079 2.2111662 2.2117999 2.2117999 2.2120806
-:EIG01166: 2.2126948 2.2137558 2.2137558 2.2149880 2.2167350
-:EIG01171: 2.2167861 2.2167861 2.2183181 2.2183181 2.2200406
-:EIG01176: 2.2203386 2.2203386 2.2207101 2.2207101 2.2211056
-:EIG01181: 2.2216201 2.2216201 2.2223334 2.2223334 2.2231971
-:EIG01186: 2.2247038 2.2252872 2.2252872 2.2286864 2.2307031
-:EIG01191: 2.2431494 2.2433054 2.2433054 2.2433906 2.2433906
-:EIG01196: 2.2446944 2.2448092 2.2448092 2.2489355 2.2489355
-
-:EIG01201: 2.2496191 2.2527325 2.2527325 2.2543890 2.2557886
-:EIG01206: 2.2557886 2.2566340 2.2577053 2.2603227 2.2603227
-:EIG01211: 2.2717653 2.2717653 2.2722528 2.2739480 2.2739480
-:EIG01216: 2.2749085 2.2929721 2.3050011 2.3050011 2.3065112
-:EIG01221: 2.3103955 2.3103955 2.3369630 2.3410574 2.3410574
-:EIG01226: 2.3436441 2.3436441 2.3443282 2.3465060 2.3484977
-:EIG01231: 2.3489670 2.3489670 2.3508820 2.3511330 2.3511330
-:EIG01236: 2.3547441 2.3560486 2.3560486 2.3566224 2.3566224
-:EIG01241: 2.3609271 2.3789047 2.3789047 2.3792730 2.3810306
-:EIG01246: 2.3810306 2.3866814 2.3946720 2.3947908 2.3947908
-
-:EIG01251: 2.3955524 2.3955524 2.3970049 2.3970049 2.3979765
-:EIG01256: 2.3985116 2.3985344 2.3992458 2.3992458 2.3996813
-:EIG01261: 2.3997507 2.3997507 2.4021299 2.4021299 2.4045972
-:EIG01266: 2.4045972 2.4098936 2.4098936 2.4100663 2.4127824
-:EIG01271: 2.4129672 2.4129672 2.4133003 2.4135206 2.4135206
-:EIG01276: 2.4143488 2.4161095 2.4161095 2.4163460 2.4177580
-:EIG01281: 2.4179565 2.4179565 2.4186405 2.4186405 2.4198635
-:EIG01286: 2.4198635 2.4203739 2.4208184 2.4208184 2.4215915
-:EIG01291: 2.4215915 2.4232244 2.4244015 2.4278078 2.4278078
-:EIG01296: 2.4316075 2.4360353 2.4399430 2.4403561 2.4403561
-
-:EIG01301: 2.4409217 2.4422938 2.4422938 2.4424701 2.4424701
-:EIG01306: 2.4431621 2.4431621 2.4449397 2.4510267 2.4510267
-:EIG01311: 2.4521005 2.4522201 2.4522201 2.4542288 2.4558109
-:EIG01316: 2.4558109 2.4606715 2.4620403 2.4620478 2.4620478
-:EIG01321: 2.4672363 2.4679312 2.4679312 2.4689964 2.4689964
-:EIG01326: 2.4696844 2.4713277 2.4713277 2.4726076 2.4729692
-:EIG01331: 2.4729692 2.4752105 2.4752105 2.4780986 2.4804822
-:EIG01336: 2.4830450 2.4830450 2.4838997 2.4889480 2.4906438
-:EIG01341: 2.4906438 2.4912258 2.4912258 2.4971589
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454890 -0.398943 2.00000000
-:BAN00090: 90 -0.437559 -0.396886 2.00000000
-:BAN00091: 91 -0.433547 -0.390948 2.00000000
-:BAN00092: 92 -0.395732 -0.369700 2.00000000
-:BAN00093: 93 -0.383147 -0.307570 2.00000000
-:BAN00094: 94 -0.382634 -0.307570 2.00000000
-:BAN00095: 95 -0.375958 -0.307261 2.00000000
-:BAN00096: 96 -0.340192 -0.299905 2.00000000
-:BAN00097: 97 -0.305815 -0.268436 2.00000000
-:BAN00098: 98 -0.221742 -0.204628 1.89903818
-:BAN00099: 99 -0.205142 -0.193383 0.10096182
-:BAN00100: 100 -0.197559 -0.193383 0.00000000
-:BAN00101: 101 -0.156406 -0.100090 0.00000000
-:BAN00102: 102 -0.099440 -0.071651 0.00000000
-:BAN00103: 103 -0.098580 -0.058628 0.00000000
-:BAN00104: 104 -0.090783 -0.043053 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050983215
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.827939
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1746 1.1461 -0.6430 0.0208 -0.8144 0.0030 -0.8275
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45441 -5.10301 4.64862 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970084
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7360 0.0303 -0.7445 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53593 -0.50737 -2.55081 4.08673 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970602
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7286 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48457 -0.12203 -2.64780 4.13235 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981028
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21181 -0.19175 -2.30302 4.51481 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980960
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7223 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46466 -2.13428 -2.33036 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992254
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83880 -1.52027 -2.31854 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987352
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61775 -2.31746 -2.30027 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982038
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72882 -2.29368 -2.43511 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.983009
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49719 -2.31446 -2.18275 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983673
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62943 -2.30990 -2.31955 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982668
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71144 -2.32198 -2.38945 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984898
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7525 0.0042 -0.8479
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21601 -0.05205 -2.23966 4.45569 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986241
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.244775 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.880796222
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.057392620 0.000000000 0.000000000 163.057392620
-
-:1S 001: 1S -19.801454029 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.211619848 2.275425572 21.089221300 0.000000000
-
-:1S 002: 1S -19.739693110 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.490844816 -35.242873304 -4.188071999 0.000000000
-
-:1S 003: 1S -19.734670144 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.698270380 -0.959532342 13.664622538 0.000000000
-
-:1S 004: 1S -19.721548081 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.158401673 0.000000000 0.000000000 -5.158401673
-
-:1S 005: 1S -19.719935310 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.626668195 0.000000000 0.000000000 -13.626668195
-
-:1S 006: 1S -19.705258263 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.347288907 0.000000000 0.000000000 1.347288907
-
-:1S 007: 1S -19.720633350 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.288516263 0.000000000 0.000000000 6.288516263
-
-:1S 008: 1S -19.714729585 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.559530592 0.000000000 0.000000000 -6.559530592
-
-:1S 009: 1S -19.718075375 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.345635852 0.000000000 0.000000000 -0.345635852
-
-:1S 010: 1S -19.718108792 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.475016100 0.000000000 0.000000000 -4.475016100
-
-:1S 011: 1S -19.711762139 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.281150016 -3.254719340 -4.159007996 0.000000000
-
-:1S 012: 1S -19.710600327 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700884973 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778003 0.000000 122.811062 127.589065
-:RTO002: 2 4.611222 0.000000 122.765180 127.376402
-:RTO003: 3 4.610188 0.000000 122.763692 127.373880
-:RTO004: 4 4.607477 0.000000 122.759044 127.366521
-:RTO005: 5 4.605652 0.000000 122.758794 127.364446
-:RTO006: 6 4.606464 0.000000 122.752313 127.358777
-:RTO007: 7 4.610183 0.000000 122.755729 127.365912
-:RTO008: 8 4.610608 0.000000 122.758567 127.369175
-:RTO009: 9 4.604278 0.000000 122.757795 127.362072
-:RTO010: 10 4.607985 0.000000 122.757662 127.365647
-:RTO011: 11 4.610082 0.000000 122.758175 127.368257
-:RTO012: 12 4.601889 0.000000 122.756917 127.358806
-:RTO013: 13 4.590484 0.000000 122.756827 127.347311
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4143937
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8276990
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698393
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703569
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807838
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807151
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9920081
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871035
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817926
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827624
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834262
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824238
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846509
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859941
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4337410
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217116
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692982
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704424
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808098
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813046
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928184
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872378
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819376
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834327
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835603
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825594
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853799
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869892
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072065
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006431
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001684
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000523
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007094
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009729
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001568
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001674
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008014
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001553
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001564
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008707
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011888
-
-:DIS : CHARGE DISTANCE ( 0.0072065 for atom 1 spin 1) 0.0008689
-:BIG check (qbig,qrms,qtot) 0.240D-02 0.132D-02 0.869D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 30 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70134 DISTAN 1.093E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.725E-02 %
- Step History
- 1 1.6091E-01 9.5777E-01 3.1164E-03 1.0000E+00
- 2 1.6421E-01 1.0402E+00 4.4172E-03 1.0000E+00
- 3 1.6245E-01 9.9705E-01 4.1599E-03 1.0000E+00
- 4 1.6190E-01 1.0156E+00 4.6710E-03 1.0000E+00
- 5 1.6037E-01 9.8235E-01 3.2835E-03 1.0000E+00
- 6 1.6102E-01 1.0266E+00 6.6489E-03 1.0000E+00
- 7 1.5918E-01 1.0212E+00 7.5416E-03 1.0000E+00
- 8 1.5665E-01 1.0212E+00 3.6540E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 22
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.325121E+00 0.000000E+00 5.685099E-01 6.130170E+00 8.191025E+00 0.000000E+00
- 2 7.491353E-01 0.000000E+00 4.252740E-03 1.519153E+00 2.544532E+00 0.000000E+00
- 3 9.338749E-02 0.000000E+00 7.653351E-01 2.018817E-01 2.807711E-01 0.000000E+00
- 4 8.116352E-02 0.000000E+00 8.603504E-01 1.254145E-01 2.055037E-01 0.000000E+00
- 5 5.405060E-03 0.000000E+00 6.157192E-01 2.054128E-02 2.956633E-02 0.000000E+00
- 6 1.754215E-05 0.000000E+00 4.123622E-01 2.837494E-03 2.831476E-03 0.000000E+00
- 7 5.180357E-07 0.000000E+00 1.237050E-02 1.045865E-06 1.306957E-06 0.000000E+00
- 8 9.915293E-09 0.000000E+00 1.533020E-02 3.308913E-08 2.704122E-08 0.000000E+00
-
-:INFO : <Y>/<S> 0.171D+01 0.264D+01
-:INFO : Ratio Explained 5.641E-07
-Expected diagonalization 8.4294E-08 2.5000E-04
-:INFO : Singular value 8.395E+00 Weight 1.000E+00 Projections 3.045E-04 2.780E-02
-:INFO : Singular value 2.549E+00 Weight 1.000E+00 Projections 2.430E-02 6.428E-03
-:INFO : Singular value 2.950E-01 Weight 1.000E+00 Projections -7.899E-04 -1.768E-02
-:INFO : Singular value 2.057E-01 Weight 1.000E+00 Projections -1.898E-04 7.002E-03
-:INFO : Singular value 2.890E-02 Weight 9.999E-01 Projections 3.159E-03 -1.363E-02
-:INFO : Singular value 2.682E-03 Weight 9.914E-01 Projections 3.506E-04 -2.093E-02
-:INFO : Singular value 1.307E-06 Weight 2.732E-05 Projections 2.450E-02 4.605E-07
-:INFO : Singular value 2.704E-08 Weight 1.170E-08 Projections 2.446E-02 -2.627E-10
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 179.09 6.184E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.84 1.165E+03
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.159D+00 0.200D+00 0.529D+02 0.159D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 0.955 PRED 0.004 NEXT 0.003 COND 1.05E+00
-:INFOA : Angle MSEC to MSR1 Full 169.50
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 5.831E-04 |PRATT|= 5.006E-02 ANGLE= 145.9 DEGREES
-:DIRQ : |MSR1|= 6.384E-04 |PRATT|= 5.007E-02 ANGLE= 143.2 DEGREES
-:DIR : |MSR1|= 8.646E-04 |PRATT|= 7.080E-02 ANGLE= 144.4 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.159 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4337243
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217034
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692961
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704416
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808092
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813079
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928239
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872384
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819382
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834363
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835604
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825590
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853834
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869917
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707424
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.594 0.000 0.000 -25.594 partial forces
-:FOR002: 2.ATOM 50.700 -50.507 4.424 0.000 partial forces
-:FOR003: 3.ATOM 10.763 0.009 10.763 0.000 partial forces
-:FOR004: 4.ATOM 6.478 -5.355 -3.645 0.000 partial forces
-:FOR005: 5.ATOM 4.009 0.000 0.000 4.009 partial forces
-:FOR006: 6.ATOM 34.491 0.000 0.000 34.491 partial forces
-:FOR007: 7.ATOM 2.680 0.000 0.000 -2.680 partial forces
-:FOR008: 8.ATOM 9.022 0.000 0.000 -9.022 partial forces
-:FOR009: 9.ATOM 4.808 0.000 0.000 4.808 partial forces
-:FOR010: 10.ATOM 0.703 0.000 0.000 0.703 partial forces
-:FOR011: 11.ATOM 1.825 0.000 0.000 1.825 partial forces
-:FOR012: 12.ATOM 3.334 1.855 2.771 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.797 22.165 0.000 partial forces
-:FCA002: 2.ATOM -50.507 4.424 0.000 partial forces
-:FCA003: 3.ATOM 0.009 10.763 0.000 partial forces
-:FCA004: 4.ATOM -5.355 -3.645 0.000 partial forces
-:FCA005: 5.ATOM 2.004 3.472 0.000 partial forces
-:FCA006: 6.ATOM 17.246 29.870 0.000 partial forces
-:FCA007: 7.ATOM -2.680 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.511 -7.814 0.000 partial forces
-:FCA009: 9.ATOM 4.808 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.352 0.609 0.000 partial forces
-:FCA011: 11.ATOM 1.825 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.855 2.771 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.776737326 14.776737326 0.000000000 partial forces
-:FGL002: 2.ATOM -58.320223480 -24.736060238 0.000000000 partial forces
-:FGL003: 3.ATOM 0.009950747 10.767736115 0.000000000 partial forces
-:FGL004: 4.ATOM -6.183800409 -6.737135260 0.000000000 partial forces
-:FGL005: 5.ATOM 2.314480636 4.628961271 0.000000000 partial forces
-:FGL006: 6.ATOM 19.913655225 39.827310450 0.000000000 partial forces
-:FGL007: 7.ATOM -3.094704991 -1.547352495 0.000000000 partial forces
-:FGL008: 8.ATOM -5.209141143 -10.418282287 0.000000000 partial forces
-:FGL009: 9.ATOM 5.552287529 2.776143764 0.000000000 partial forces
-:FGL010: 10.ATOM 0.405890029 0.811780057 0.000000000 partial forces
-:FGL011: 11.ATOM 2.106871474 1.053435737 0.000000000 partial forces
-:FGL012: 12.ATOM 2.141801935 3.841807116 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE032: 32. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11497E+01
-:EFG001: EFG = 4.76195 *10**21 V / m**2
- V20 TOT/SRF= 4.12397 0.19396
- V22 TOT/SRF= 1.25569 -1.00299
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12528 0.00000 0.00000 -1.12528 0.00000 0.00000
- 0.00000 -3.63667 0.00000 0.00000 -3.63667 0.00000
- 0.00000 0.00000 4.76195 0.00000 0.00000 4.76195
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52739
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22254 *10**21 V / m**2
- V20 TOT/SRF= 1.92478 -1.05270
- V22 TOT/SRF= 0.36901 -0.09772
- V22M TOT/SRF= -0.54452 -0.04469
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74226 -0.54452 0.00000 -0.45349 0.00000 0.00000
- -0.54452 -1.48029 0.00000 0.00000 -1.76905 0.00000
- 0.00000 0.00000 2.22254 0.00000 0.00000 2.22254
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5303 0.0000
- -0.5303 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59192
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31073 *10**21 V / m**2
- V20 TOT/SRF= 2.00116 -1.00575
- V22 TOT/SRF= 0.54367 -0.00445
- V22M TOT/SRF= -0.09180 0.02150
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61169 -0.09180 0.00000 -0.60400 0.00000 0.00000
- -0.09180 -1.69904 0.00000 0.00000 -1.70674 0.00000
- 0.00000 0.00000 2.31073 0.00000 0.00000 2.31073
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0838 0.0000
- -0.0838 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47722
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.69997 *10**21 V / m**2
- V20 TOT/SRF= 2.33824 -0.99701
- V22 TOT/SRF= 0.03096 -0.01046
- V22M TOT/SRF= -0.18127 -0.00029
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31903 -0.18127 0.00000 -1.16609 0.00000 0.00000
- -0.18127 -1.38094 0.00000 0.00000 -1.53388 0.00000
- 0.00000 0.00000 2.69997 0.00000 0.00000 2.69997
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8437 0.0000
- -0.8437 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13622
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63477 *10**21 V / m**2
- V20 TOT/SRF= -1.21711 0.50201
- V22 TOT/SRF= 1.93207 -0.86205
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63477 0.00000 0.00000 2.63477 0.00000 0.00000
- 0.00000 -1.22937 0.00000 0.00000 -1.22937 0.00000
- 0.00000 0.00000 -1.40540 0.00000 0.00000 -1.40540
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06681
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90464 *10**21 V / m**2
- V20 TOT/SRF= -1.16081 0.53936
- V22 TOT/SRF= 1.23445 -0.95287
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90464 0.00000 0.00000 1.90464 0.00000 0.00000
- 0.00000 -0.56425 0.00000 0.00000 -0.56425 0.00000
- 0.00000 0.00000 -1.34039 0.00000 0.00000 -1.34039
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40750
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77926 *10**21 V / m**2
- V20 TOT/SRF= -1.21830 0.48675
- V22 TOT/SRF= 2.07588 -0.88582
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77926 0.00000 0.00000 2.77926 0.00000 0.00000
- 0.00000 -1.37249 0.00000 0.00000 -1.37249 0.00000
- 0.00000 0.00000 -1.40677 0.00000 0.00000 -1.40677
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01234
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91610 *10**21 V / m**2
- V20 TOT/SRF= -1.30514 0.50417
- V22 TOT/SRF= 2.16257 -0.84690
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91610 0.00000 0.00000 2.91610 0.00000 0.00000
- 0.00000 -1.40905 0.00000 0.00000 -1.40905 0.00000
- 0.00000 0.00000 -1.50705 0.00000 0.00000 -1.50705
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03361
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66353 *10**21 V / m**2
- V20 TOT/SRF= -1.09771 0.50147
- V22 TOT/SRF= 2.02977 -0.86350
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66353 0.00000 0.00000 2.66353 0.00000 0.00000
- 0.00000 -1.39601 0.00000 0.00000 -1.39601 0.00000
- 0.00000 0.00000 -1.26752 0.00000 0.00000 -1.26752
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04824
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81683 *10**21 V / m**2
- V20 TOT/SRF= -1.22276 0.49598
- V22 TOT/SRF= 2.11087 -0.85694
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81683 0.00000 0.00000 2.81683 0.00000 0.00000
- 0.00000 -1.40491 0.00000 0.00000 -1.40491 0.00000
- 0.00000 0.00000 -1.41192 0.00000 0.00000 -1.41192
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00249
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90267 *10**21 V / m**2
- V20 TOT/SRF= -1.29118 0.48536
- V22 TOT/SRF= 2.15720 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90267 0.00000 0.00000 2.90267 0.00000 0.00000
- 0.00000 -1.41174 0.00000 0.00000 -1.41174 0.00000
- 0.00000 0.00000 -1.49093 0.00000 0.00000 -1.49093
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02728
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61266 *10**21 V / m**2
- V20 TOT/SRF= 2.26263 -1.00630
- V22 TOT/SRF= 0.02299 0.01016
- V22M TOT/SRF= -0.04274 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28334 -0.04274 0.00000 -1.25779 0.00000 0.00000
- -0.04274 -1.32932 0.00000 0.00000 -1.35487 0.00000
- 0.00000 0.00000 2.61266 0.00000 0.00000 2.61266
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5976 0.0000
- -0.5976 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03715
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38514 *10**21 V / m**2
- V20 TOT/SRF= 2.06559 -1.02357
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19257 0.00000 0.00000 -1.19257 0.00000 0.00000
- 0.00000 -1.19257 0.00000 0.00000 -1.19257 0.00000
- 0.00000 0.00000 2.38514 0.00000 0.00000 2.38514
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.922112941 0.000000000 0.000000000 -188.922112941
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.383827458 -52.799617306 -16.720309694 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.334623051 35.291810442 14.967679853 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.875320760 -4.389756138 -17.327929285 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.182191037 0.000000000 0.000000000 9.182191037
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.143749325 0.000000000 0.000000000 48.143749325
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.011058714 0.000000000 0.000000000 -4.011058714
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.284435354 0.000000000 0.000000000 -15.284435354
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.374275772 0.000000000 0.000000000 11.374275772
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.047489952 0.000000000 0.000000000 1.047489952
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.300269859 0.000000000 0.000000000 6.300269859
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.618536599 5.120905473 6.932207458 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707524E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707524E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903875E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903875E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907164E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907164E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866816E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866816E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894026E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894026E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146393E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146393E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892960E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7892960E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884158E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884158E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912347E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912347E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889882E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889882E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887304E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887304E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955207E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955207E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977312E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977312E-03
-:DEN : DENSITY INTEGRAL = -1608.20641719 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69371 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83348 -2.69371 -1.13977 v5,v5c,v5x -0.00923 0.12968 -0.13891
-:VZERY:v0,v0c,v0x -0.17548 0.00000 -0.17548 v5,v5c,v5x -0.17548 0.00000 -0.17548
-:VZERX:v0,v0c,v0x -0.27549 -0.08303 -0.19246 v5,v5c,v5x -0.12029 0.04147 -0.16176
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642715 -1.6011476 -1.6011476 -1.5965126 -1.5965126
-:EIG00006: -1.5954955 -1.5630614 -1.4624827 -1.4616542 -1.4616542
-:EIG00011: -1.4551594 -1.4551594 -1.4313754 -1.3947822 -1.3947822
-:EIG00016: -1.3932407 -1.3868172 -1.3868172 -1.3284288 -1.2344186
-:EIG00021: -1.2327821 -1.2327821 -1.2292368 -1.2292368 -1.1866082
-:EIG00026: -1.1573301 -1.1571096 -1.1571096 -1.1370949 -1.1370949
-:EIG00031: -1.0990551 -1.0580170 -1.0569535 -1.0569535 -1.0364651
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-:EIG01186: 2.2247131 2.2253009 2.2253009 2.2286696 2.2308066
-:EIG01191: 2.2431612 2.2433136 2.2433136 2.2434405 2.2434405
-:EIG01196: 2.2446869 2.2448233 2.2448233 2.2489757 2.2489757
-
-:EIG01201: 2.2498696 2.2526332 2.2526332 2.2544279 2.2557824
-:EIG01206: 2.2557824 2.2566319 2.2576906 2.2603388 2.2603388
-:EIG01211: 2.2717803 2.2717803 2.2723253 2.2739032 2.2739032
-:EIG01216: 2.2750494 2.2930350 2.3049794 2.3049794 2.3065700
-:EIG01221: 2.3103483 2.3103483 2.3369439 2.3410787 2.3410787
-:EIG01226: 2.3436484 2.3436484 2.3443320 2.3464861 2.3484919
-:EIG01231: 2.3489768 2.3489768 2.3511223 2.3511223 2.3511288
-:EIG01236: 2.3547102 2.3559950 2.3559950 2.3565866 2.3565866
-:EIG01241: 2.3609351 2.3789022 2.3789022 2.3793328 2.3810113
-:EIG01246: 2.3810113 2.3868199 2.3946344 2.3947840 2.3947840
-
-:EIG01251: 2.3954963 2.3954963 2.3969297 2.3969297 2.3982694
-:EIG01256: 2.3984703 2.3986212 2.3991916 2.3991916 2.3996688
-:EIG01261: 2.3997330 2.3997330 2.4021139 2.4021139 2.4045969
-:EIG01266: 2.4045969 2.4099324 2.4099324 2.4100540 2.4127706
-:EIG01271: 2.4130001 2.4130001 2.4133098 2.4135227 2.4135227
-:EIG01276: 2.4143514 2.4160905 2.4160905 2.4165924 2.4177827
-:EIG01281: 2.4179267 2.4179267 2.4186502 2.4186502 2.4198867
-:EIG01286: 2.4198867 2.4203462 2.4208358 2.4208358 2.4216230
-:EIG01291: 2.4216230 2.4231553 2.4243838 2.4278501 2.4278501
-:EIG01296: 2.4318689 2.4360382 2.4399944 2.4403449 2.4403449
-
-:EIG01301: 2.4410255 2.4422719 2.4422719 2.4424476 2.4424476
-:EIG01306: 2.4431769 2.4431769 2.4450726 2.4510207 2.4510207
-:EIG01311: 2.4521204 2.4522952 2.4522952 2.4541845 2.4558740
-:EIG01316: 2.4558740 2.4606607 2.4619891 2.4620516 2.4620516
-:EIG01321: 2.4672179 2.4679337 2.4679337 2.4690039 2.4690039
-:EIG01326: 2.4696749 2.4713209 2.4713209 2.4725482 2.4729631
-:EIG01331: 2.4729631 2.4752089 2.4752089 2.4780698 2.4804815
-:EIG01336: 2.4830614 2.4830614 2.4838923 2.4889397 2.4906496
-:EIG01341: 2.4906496 2.4912253 2.4912253 2.4971610
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454890 -0.398942 2.00000000
-:BAN00090: 90 -0.437558 -0.396886 2.00000000
-:BAN00091: 91 -0.433545 -0.390949 2.00000000
-:BAN00092: 92 -0.395736 -0.369698 2.00000000
-:BAN00093: 93 -0.383144 -0.307568 2.00000000
-:BAN00094: 94 -0.382635 -0.307568 2.00000000
-:BAN00095: 95 -0.375957 -0.307262 2.00000000
-:BAN00096: 96 -0.340191 -0.299906 2.00000000
-:BAN00097: 97 -0.305816 -0.268447 2.00000000
-:BAN00098: 98 -0.221750 -0.204688 1.89902791
-:BAN00099: 99 -0.205201 -0.193441 0.10097209
-:BAN00100: 100 -0.197617 -0.193441 0.00000000
-:BAN00101: 101 -0.156408 -0.100091 0.00000000
-:BAN00102: 102 -0.099439 -0.071651 0.00000000
-:BAN00103: 103 -0.098577 -0.058628 0.00000000
-:BAN00104: 104 -0.090786 -0.043049 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2051577797
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.828009
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3750 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1747 1.1461 -0.6431 0.0208 -0.8144 0.0030 -0.8276
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45349 -5.10237 4.64890 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970089
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7361 0.0303 -0.7446 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53585 -0.50756 -2.55076 4.08661 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970601
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7287 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48435 -0.12203 -2.64793 4.13227 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981026
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21184 -0.19187 -2.30303 4.51488 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980953
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7222 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46474 -2.13428 -2.33047 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992242
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83878 -1.52009 -2.31871 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987346
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61782 -2.31744 -2.30037 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982036
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72885 -2.29377 -2.43506 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.983001
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49732 -2.31458 -2.18277 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983669
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62960 -2.30998 -2.31964 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71158 -2.32203 -2.38956 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984886
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7524 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21609 -0.05208 -2.23976 4.45585 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986226
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.245062 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 195.999999
-
-:SUM : SUM OF EIGENVALUES = -172.880999690
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.248170752 0.000000000 0.000000000 163.248170752
-
-:1S 001: 1S -19.801512749 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.246633473 2.259580653 21.126138530 0.000000000
-
-:1S 002: 1S -19.739713071 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.522665150 -35.274517627 -4.191437170 0.000000000
-
-:1S 003: 1S -19.734676197 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.710868323 -0.965324139 13.676843915 0.000000000
-
-:1S 004: 1S -19.721544350 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.165051955 0.000000000 0.000000000 -5.165051955
-
-:1S 005: 1S -19.719922426 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.644564018 0.000000000 0.000000000 -13.644564018
-
-:1S 006: 1S -19.705252727 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.336702233 0.000000000 0.000000000 1.336702233
-
-:1S 007: 1S -19.720631955 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.274791939 0.000000000 0.000000000 6.274791939
-
-:1S 008: 1S -19.714720178 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.564864717 0.000000000 0.000000000 -6.564864717
-
-:1S 009: 1S -19.718061969 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.345584804 0.000000000 0.000000000 -0.345584804
-
-:1S 010: 1S -19.718099902 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.476998665 0.000000000 0.000000000 -4.476998665
-
-:1S 011: 1S -19.711749996 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.286913977 -3.260150486 -4.162076190 0.000000000
-
-:1S 012: 1S -19.710584516 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700866735 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778124 0.000000 122.811055 127.589179
-:RTO002: 2 4.611232 0.000000 122.765176 127.376408
-:RTO003: 3 4.610190 0.000000 122.763689 127.373879
-:RTO004: 4 4.607477 0.000000 122.759041 127.366517
-:RTO005: 5 4.605640 0.000000 122.758789 127.364429
-:RTO006: 6 4.606439 0.000000 122.752307 127.358746
-:RTO007: 7 4.610182 0.000000 122.755725 127.365906
-:RTO008: 8 4.610607 0.000000 122.758562 127.369169
-:RTO009: 9 4.604264 0.000000 122.757790 127.362054
-:RTO010: 10 4.607987 0.000000 122.757657 127.365644
-:RTO011: 11 4.610080 0.000000 122.758172 127.368252
-:RTO012: 12 4.601879 0.000000 122.756911 127.358790
-:RTO013: 13 4.590471 0.000000 122.756823 127.347294
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4144138
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8277686
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698428
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703556
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807808
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807054
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9919960
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9870999
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817893
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827522
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834218
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824192
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846401
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859795
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4337243
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217034
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692961
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704416
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808092
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813079
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928239
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872384
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819382
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834363
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835604
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825590
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853834
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869917
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072975
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006484
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001665
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000502
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007247
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009938
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001618
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001719
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008178
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001606
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001612
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008877
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0012092
-
-:DIS : CHARGE DISTANCE ( 0.0072975 for atom 1 spin 1) 0.0008815
-:BIG check (qbig,qrms,qtot) 0.243D-02 0.134D-02 0.882D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 31 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70133 DISTAN 1.110E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.783E-02 %
- Step History
- 1 1.6421E-01 1.0402E+00 4.4172E-03 1.0000E+00
- 2 1.6245E-01 9.9705E-01 4.1599E-03 1.0000E+00
- 3 1.6190E-01 1.0156E+00 4.6710E-03 1.0000E+00
- 4 1.6037E-01 9.8235E-01 3.2835E-03 1.0000E+00
- 5 1.6102E-01 1.0266E+00 6.6489E-03 1.0000E+00
- 6 1.5918E-01 1.0212E+00 7.5416E-03 1.0000E+00
- 7 1.5665E-01 9.5541E-01 3.6540E-03 1.0000E+00
- 8 1.5893E-01 9.5541E-01 2.8340E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 23
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.542117E+00 0.000000E+00 9.244489E-03 6.931475E+00 9.418605E+00 0.000000E+00
- 2 6.543130E-01 0.000000E+00 6.371790E-01 1.038625E+00 1.759498E+00 0.000000E+00
- 3 7.560796E-03 0.000000E+00 6.150196E-01 2.278163E-02 1.207098E-02 1.298005E-02
- 4 1.408032E-03 0.000000E+00 6.669837E-01 5.028695E-03 1.207098E-02 -1.298005E-02
- 5 3.595608E-04 0.000000E+00 5.853222E-01 1.823673E-03 3.004574E-03 0.000000E+00
- 6 1.610712E-05 0.000000E+00 1.714673E-02 2.613538E-04 5.219622E-04 0.000000E+00
- 7 1.462118E-08 0.000000E+00 2.003167E-02 4.002336E-06 4.259727E-06 0.000000E+00
- 8 1.505852E-06 0.000000E+00 6.548482E-01 3.927687E-08 3.341082E-08 0.000000E+00
-
-:INFO : <Y>/<S> 0.171D+01 0.273D+01
-:INFO : Ratio Explained 8.043E-07
-Expected diagonalization 5.9605E-08 2.5000E-04
-:INFO : Singular value 9.635E+00 Weight 1.000E+00 Projections 2.374E-02 -2.704E-02
-:INFO : Singular value 1.759E+00 Weight 1.000E+00 Projections 8.969E-06 6.087E-03
-:INFO : Singular value 2.756E-02 Weight 9.999E-01 Projections 1.268E-03 1.569E-02
-:INFO : Singular value 1.260E-02 Weight 9.996E-01 Projections -7.341E-05 -2.528E-02
-:INFO : Singular value 2.769E-03 Weight 9.919E-01 Projections -2.407E-03 9.915E-03
-:INFO : Singular value 5.034E-04 Weight 8.022E-01 Projections 2.453E-02 6.955E-03
-:INFO : Singular value 4.242E-06 Weight 2.879E-04 Projections 2.505E-02 3.276E-06
-:INFO : Singular value 3.339E-08 Weight 1.784E-08 Projections -2.769E-04 -3.639E-09
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 179.06 5.188E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.64 1.346E+02
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.159D+00 0.200D+00 0.842D+02 0.159D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 1.016 PRED 0.003 NEXT 0.002 COND 1.20E+00
-:INFOA : Angle MSEC to MSR1 Full 7.38
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 2.506E-04 |PRATT|= 5.086E-02 ANGLE= 33.8 DEGREES
-:DIRQ : |MSR1|= 2.673E-04 |PRATT|= 5.085E-02 ANGLE= 34.3 DEGREES
-:DIR : |MSR1|= 3.664E-04 |PRATT|= 7.192E-02 ANGLE= 34.1 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.159 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4336702
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217105
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692991
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704423
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808103
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813075
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928225
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872397
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819398
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834355
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835617
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825592
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853832
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869907
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707937
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.674 0.000 0.000 -25.674 partial forces
-:FOR002: 2.ATOM 50.732 -50.540 4.406 0.000 partial forces
-:FOR003: 3.ATOM 10.776 0.017 10.776 0.000 partial forces
-:FOR004: 4.ATOM 6.481 -5.355 -3.651 0.000 partial forces
-:FOR005: 5.ATOM 4.017 0.000 0.000 4.017 partial forces
-:FOR006: 6.ATOM 34.499 0.000 0.000 34.499 partial forces
-:FOR007: 7.ATOM 2.674 0.000 0.000 -2.674 partial forces
-:FOR008: 8.ATOM 9.010 0.000 0.000 -9.010 partial forces
-:FOR009: 9.ATOM 4.809 0.000 0.000 4.809 partial forces
-:FOR010: 10.ATOM 0.702 0.000 0.000 0.702 partial forces
-:FOR011: 11.ATOM 1.823 0.000 0.000 1.823 partial forces
-:FOR012: 12.ATOM 3.337 1.861 2.770 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.837 22.234 0.000 partial forces
-:FCA002: 2.ATOM -50.540 4.406 0.000 partial forces
-:FCA003: 3.ATOM 0.017 10.776 0.000 partial forces
-:FCA004: 4.ATOM -5.355 -3.651 0.000 partial forces
-:FCA005: 5.ATOM 2.009 3.479 0.000 partial forces
-:FCA006: 6.ATOM 17.250 29.877 0.000 partial forces
-:FCA007: 7.ATOM -2.674 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.505 -7.803 0.000 partial forces
-:FCA009: 9.ATOM 4.809 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.351 0.608 0.000 partial forces
-:FCA011: 11.ATOM 1.823 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.861 2.770 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.822857434 14.822857434 0.000000000 partial forces
-:FGL002: 2.ATOM -58.358607533 -24.773474930 0.000000000 partial forces
-:FGL003: 3.ATOM 0.019968023 10.786226694 0.000000000 partial forces
-:FGL004: 4.ATOM -6.183514079 -6.742842409 0.000000000 partial forces
-:FGL005: 5.ATOM 2.319296330 4.638592661 0.000000000 partial forces
-:FGL006: 6.ATOM 19.918113924 39.836227848 0.000000000 partial forces
-:FGL007: 7.ATOM -3.088080868 -1.544040434 0.000000000 partial forces
-:FGL008: 8.ATOM -5.201720051 -10.403440102 0.000000000 partial forces
-:FGL009: 9.ATOM 5.553429534 2.776714767 0.000000000 partial forces
-:FGL010: 10.ATOM 0.405245126 0.810490252 0.000000000 partial forces
-:FGL011: 11.ATOM 2.105332229 1.052666115 0.000000000 partial forces
-:FGL012: 12.ATOM 2.148614785 3.844438661 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE033: 33. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11497E+01
-:EFG001: EFG = 4.76026 *10**21 V / m**2
- V20 TOT/SRF= 4.12250 0.19382
- V22 TOT/SRF= 1.25608 -1.00295
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12405 0.00000 0.00000 -1.12405 0.00000 0.00000
- 0.00000 -3.63621 0.00000 0.00000 -3.63621 0.00000
- 0.00000 0.00000 4.76026 0.00000 0.00000 4.76026
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52774
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22272 *10**21 V / m**2
- V20 TOT/SRF= 1.92493 -1.05267
- V22 TOT/SRF= 0.36904 -0.09772
- V22M TOT/SRF= -0.54435 -0.04467
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74232 -0.54435 0.00000 -0.45370 0.00000 0.00000
- -0.54435 -1.48040 0.00000 0.00000 -1.76901 0.00000
- 0.00000 0.00000 2.22272 0.00000 0.00000 2.22272
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5302 0.0000
- -0.5302 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59176
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31096 *10**21 V / m**2
- V20 TOT/SRF= 2.00135 -1.00573
- V22 TOT/SRF= 0.54352 -0.00447
- V22M TOT/SRF= -0.09180 0.02150
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61196 -0.09180 0.00000 -0.60427 0.00000 0.00000
- -0.09180 -1.69900 0.00000 0.00000 -1.70670 0.00000
- 0.00000 0.00000 2.31096 0.00000 0.00000 2.31096
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47704
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70001 *10**21 V / m**2
- V20 TOT/SRF= 2.33828 -0.99701
- V22 TOT/SRF= 0.03097 -0.01046
- V22M TOT/SRF= -0.18122 -0.00029
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31903 -0.18122 0.00000 -1.16615 0.00000 0.00000
- -0.18122 -1.38098 0.00000 0.00000 -1.53386 0.00000
- 0.00000 0.00000 2.70001 0.00000 0.00000 2.70001
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8436 0.0000
- -0.8436 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13619
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63487 *10**21 V / m**2
- V20 TOT/SRF= -1.21714 0.50201
- V22 TOT/SRF= 1.93215 -0.86204
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63487 0.00000 0.00000 2.63487 0.00000 0.00000
- 0.00000 -1.22943 0.00000 0.00000 -1.22943 0.00000
- 0.00000 0.00000 -1.40543 0.00000 0.00000 -1.40543
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06680
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90493 *10**21 V / m**2
- V20 TOT/SRF= -1.16084 0.53935
- V22 TOT/SRF= 1.23472 -0.95284
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90493 0.00000 0.00000 1.90493 0.00000 0.00000
- 0.00000 -0.56451 0.00000 0.00000 -0.56451 0.00000
- 0.00000 0.00000 -1.34043 0.00000 0.00000 -1.34043
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40732
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77923 *10**21 V / m**2
- V20 TOT/SRF= -1.21827 0.48675
- V22 TOT/SRF= 2.07586 -0.88582
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77923 0.00000 0.00000 2.77923 0.00000 0.00000
- 0.00000 -1.37250 0.00000 0.00000 -1.37250 0.00000
- 0.00000 0.00000 -1.40674 0.00000 0.00000 -1.40674
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01232
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91607 *10**21 V / m**2
- V20 TOT/SRF= -1.30516 0.50417
- V22 TOT/SRF= 2.16253 -0.84691
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91607 0.00000 0.00000 2.91607 0.00000 0.00000
- 0.00000 -1.40900 0.00000 0.00000 -1.40900 0.00000
- 0.00000 0.00000 -1.50707 0.00000 0.00000 -1.50707
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03363
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66366 *10**21 V / m**2
- V20 TOT/SRF= -1.09778 0.50146
- V22 TOT/SRF= 2.02985 -0.86349
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66366 0.00000 0.00000 2.66366 0.00000 0.00000
- 0.00000 -1.39605 0.00000 0.00000 -1.39605 0.00000
- 0.00000 0.00000 -1.26761 0.00000 0.00000 -1.26761
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04822
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81679 *10**21 V / m**2
- V20 TOT/SRF= -1.22275 0.49599
- V22 TOT/SRF= 2.11084 -0.85694
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81679 0.00000 0.00000 2.81679 0.00000 0.00000
- 0.00000 -1.40489 0.00000 0.00000 -1.40489 0.00000
- 0.00000 0.00000 -1.41190 0.00000 0.00000 -1.41190
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00249
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90267 *10**21 V / m**2
- V20 TOT/SRF= -1.29118 0.48537
- V22 TOT/SRF= 2.15721 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90267 0.00000 0.00000 2.90267 0.00000 0.00000
- 0.00000 -1.41175 0.00000 0.00000 -1.41175 0.00000
- 0.00000 0.00000 -1.49092 0.00000 0.00000 -1.49092
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02728
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61272 *10**21 V / m**2
- V20 TOT/SRF= 2.26268 -1.00630
- V22 TOT/SRF= 0.02298 0.01016
- V22M TOT/SRF= -0.04273 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28338 -0.04273 0.00000 -1.25784 0.00000 0.00000
- -0.04273 -1.32934 0.00000 0.00000 -1.35488 0.00000
- 0.00000 0.00000 2.61272 0.00000 0.00000 2.61272
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5976 0.0000
- -0.5976 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03714
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38523 *10**21 V / m**2
- V20 TOT/SRF= 2.06567 -1.02357
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19262 0.00000 0.00000 -1.19262 0.00000 0.00000
- 0.00000 -1.19262 0.00000 0.00000 -1.19262 0.00000
- 0.00000 0.00000 2.38523 0.00000 0.00000 2.38523
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.834413348 0.000000000 0.000000000 -188.834413348
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.363146656 -52.787589463 -16.689769513 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.312665649 35.269535916 14.963962889 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.867188935 -4.388354887 -17.319895549 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.173776621 0.000000000 0.000000000 9.173776621
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.138441767 0.000000000 0.000000000 48.138441767
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.016524292 0.000000000 0.000000000 -4.016524292
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.293215854 0.000000000 0.000000000 -15.293215854
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.370799026 0.000000000 0.000000000 11.370799026
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.053424497 0.000000000 0.000000000 1.053424497
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.299743667 0.000000000 0.000000000 6.299743667
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.619529002 5.120130180 6.934013784 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707442E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707442E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904007E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904007E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907161E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907161E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866850E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866850E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894057E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894057E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146413E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146413E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893005E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893005E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884231E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884231E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912414E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912414E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889916E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889916E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887372E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887372E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955259E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955259E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977355E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977355E-03
-:DEN : DENSITY INTEGRAL = -1608.20645993 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69370 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83346 -2.69370 -1.13976 v5,v5c,v5x -0.00906 0.12968 -0.13874
-:VZERY:v0,v0c,v0x -0.17550 0.00000 -0.17550 v5,v5c,v5x -0.17550 0.00000 -0.17550
-:VZERX:v0,v0c,v0x -0.27548 -0.08304 -0.19244 v5,v5c,v5x -0.12033 0.04147 -0.16181
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4052
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642731 -1.6011475 -1.6011475 -1.5965138 -1.5965138
-:EIG00006: -1.5955003 -1.5630573 -1.4624832 -1.4616549 -1.4616549
-:EIG00011: -1.4551595 -1.4551595 -1.4313781 -1.3947817 -1.3947817
-:EIG00016: -1.3932425 -1.3868172 -1.3868172 -1.3284256 -1.2344172
-:EIG00021: -1.2327841 -1.2327841 -1.2292360 -1.2292360 -1.1866092
-:EIG00026: -1.1573309 -1.1571101 -1.1571101 -1.1370951 -1.1370951
-:EIG00031: -1.0990547 -1.0580178 -1.0569536 -1.0569536 -1.0364639
-:EIG00036: -1.0364639 -0.9591757 -0.8804946 -0.8804946 -0.8804298
-:EIG00041: -0.8739431 -0.8739431 -0.8673609 -0.8658403 -0.8631948
-:EIG00046: -0.8631948 -0.8283203 -0.8283203 -0.7741968 -0.7624621
-
-:EIG00051: -0.7587045 -0.7568632 -0.7568632 -0.7294295 -0.7294295
-:EIG00056: -0.7132367 -0.6844097 -0.6844097 -0.6806265 -0.6806265
-:EIG00061: -0.6804007 -0.6698563 -0.6688579 -0.6688579 -0.6653720
-:EIG00066: -0.6653720 -0.6652915 -0.6650296 -0.6626134 -0.6626134
-:EIG00071: -0.6467533 -0.5840170 -0.5840170 -0.5427102 -0.5360956
-:EIG00076: -0.5360956 -0.5323459 -0.5256712 -0.5245092 -0.5245092
-:EIG00081: -0.5217657 -0.5217657 -0.5118333 -0.4979016 -0.4566899
-:EIG00086: -0.4566899 -0.4563094 -0.4548906 -0.4548906 -0.4335466
-:EIG00091: -0.4335466 -0.3957350 -0.3075695 -0.3075695 -0.3072617
-:EIG00096: -0.3058164 -0.3058164 -0.2210671 -0.1934140 -0.1934140
-
-:EIG00101: -0.1000913 -0.0985793 -0.0985793 -0.0907852 -0.0907852
-:EIG00106: -0.0374360 0.0420614 0.0420614 0.0468450 0.0489797
-:EIG00111: 0.0524987 0.0524987 0.1019801 0.1090092 0.1093025
-:EIG00116: 0.1411195 0.1411370 0.1411370 0.1441353 0.1441353
-:EIG00121: 0.1535189 0.1722715 0.1792906 0.1792906 0.1855547
-:EIG00126: 0.1855547 0.1886619 0.1977622 0.1984243 0.1984243
-:EIG00131: 0.2001639 0.2001639 0.2012207 0.2040120 0.2064219
-:EIG00136: 0.2064219 0.2067203 0.2067203 0.2087216 0.2133776
-:EIG00141: 0.2821016 0.2826620 0.2845194 0.2845194 0.2850912
-:EIG00146: 0.2850912 0.3069653 0.3078111 0.3078111 0.3099144
-
-:EIG00151: 0.3099144 0.3130462 0.3251515 0.3307924 0.3313970
-:EIG00156: 0.3313970 0.3332562 0.3332562 0.3383349 0.3393344
-:EIG00161: 0.3393344 0.3402169 0.3431168 0.3465920 0.3465920
-:EIG00166: 0.3669625 0.3870684 0.3893521 0.3893521 0.3893993
-:EIG00171: 0.3897570 0.3897570 0.3928156 0.3995461 0.3995461
-:EIG00176: 0.4007395 0.4007395 0.4011313 0.4022752 0.4059410
-:EIG00181: 0.4059410 0.4064867 0.4100375 0.4100375 0.4247972
-:EIG00186: 0.4263393 0.4263393 0.4281456 0.4281456 0.4285807
-:EIG00191: 0.4338523 0.4338523 0.4344337 0.4344337 0.4347761
-:EIG00196: 0.4389490 0.4419850 0.4501151 0.4501151 0.4618741
-
-:EIG00201: 0.4618741 0.4654740 0.4654740 0.4656312 0.4731207
-:EIG00206: 0.4731207 0.4739182 0.4739182 0.4742449 0.4744119
-:EIG00211: 0.4812726 0.4825572 0.4825572 0.4849892 0.4849892
-:EIG00216: 0.4875800 0.4876228 0.4876228 0.4880440 0.4880440
-:EIG00221: 0.4882980 0.4885787 0.4959283 0.4973184 0.4973184
-:EIG00226: 0.4988234 0.4988234 0.4991280 0.5005907 0.5005907
-:EIG00231: 0.5017812 0.5023271 0.5023271 0.5062957 0.5572059
-:EIG00236: 0.5692584 0.5713292 0.5713292 0.5715517 0.5720974
-:EIG00241: 0.5720974 0.5939294 0.5969718 0.5972744 0.5972744
-:EIG00246: 0.5987573 0.5987573 0.5997163 0.6014236 0.6014236
-
-:EIG00251: 0.6051867 0.6051867 0.6056413 0.6067243 0.6070719
-:EIG00256: 0.6184987 0.6184987 0.6191338 0.6193336 0.6193336
-:EIG00261: 0.6193380 0.6241882 0.6264773 0.6264773 0.6307679
-:EIG00266: 0.6312001 0.6312001 0.6325356 0.6358344 0.6358344
-:EIG00271: 0.6463359 0.6473580 0.6473580 0.6508178 0.6508178
-:EIG00276: 0.6511483 0.6522227 0.6522227 0.6664438 0.6747115
-:EIG00281: 0.6747115 0.6751259 0.6751259 0.6757336 0.6757670
-:EIG00286: 0.6818720 0.6870589 0.6870589 0.6882105 0.6882105
-:EIG00291: 0.6890407 0.6895736 0.6895736 0.6921087 0.6935068
-:EIG00296: 0.6935068 0.6957003 0.7000725 0.7002113 0.7007631
-
-:EIG00301: 0.7012347 0.7012347 0.7022336 0.7022336 0.7060496
-:EIG00306: 0.7123228 0.7132470 0.7132470 0.7143888 0.7143888
-:EIG00311: 0.7144294 0.7173445 0.7173445 0.7176484 0.7181262
-:EIG00316: 0.7181262 0.7185363 0.7185363 0.7246642 0.7670322
-:EIG00321: 0.7676900 0.7676900 0.7685935 0.7690430 0.7690430
-:EIG00326: 0.7747894 0.7751354 0.7768646 0.7768646 0.7781482
-:EIG00331: 0.7781482 0.7785013 0.7848872 0.7869050 0.7876749
-:EIG00336: 0.7876749 0.7876899 0.7876899 0.7885727 0.7885727
-:EIG00341: 0.7888528 0.7893553 0.7894392 0.7894392 0.7999077
-:EIG00346: 0.8076524 0.8081497 0.8081497 0.8086504 0.8086504
-
-:EIG00351: 0.8097534 0.8097534 0.8099631 0.8101048 0.8113815
-:EIG00356: 0.8113815 0.8146119 0.8146119 0.8366151 0.8549838
-:EIG00361: 0.8588180 0.8588180 0.8626203 0.8626203 0.8631779
-:EIG00366: 0.8633689 0.8634382 0.8634382 0.8650391 0.8650391
-:EIG00371: 0.8691069 0.8691069 0.8694009 0.8719339 0.8758285
-:EIG00376: 0.8758285 0.8768123 0.8768123 0.8778932 0.8778996
-:EIG00381: 0.8782559 0.8800768 0.8805369 0.8805369 0.8822667
-:EIG00386: 0.8825435 0.8825435 0.9019682 0.9019682 0.9027127
-:EIG00391: 0.9027127 0.9030407 0.9030407 0.9036624 0.9038509
-:EIG00396: 0.9046054 0.9052049 0.9052049 0.9073146 0.9076467
-
-:EIG00401: 0.9086712 0.9086712 0.9109333 0.9109333 0.9114708
-:EIG00406: 0.9208670 0.9208670 0.9223572 0.9276131 0.9276131
-:EIG00411: 0.9283852 0.9290368 0.9290368 0.9513706 0.9575084
-:EIG00416: 0.9575084 0.9583067 0.9583166 0.9587251 0.9587251
-:EIG00421: 0.9603894 0.9603894 0.9631207 0.9698976 0.9698976
-:EIG00426: 0.9801286 0.9803632 0.9803632 0.9808531 0.9832098
-:EIG00431: 0.9832098 0.9936103 0.9953462 0.9962844 0.9962844
-:EIG00436: 0.9963636 0.9974524 0.9974524 0.9979959 0.9994788
-:EIG00441: 0.9994788 1.0017130 1.0017130 1.0039204 1.0113961
-:EIG00446: 1.0113961 1.0115422 1.0134056 1.0134056 1.0163451
-
-:EIG00451: 1.0220897 1.0220897 1.0240026 1.0270617 1.0326247
-:EIG00456: 1.0326247 1.0332046 1.0332046 1.0351245 1.0351245
-:EIG00461: 1.0355852 1.0371848 1.0372081 1.0410687 1.0410687
-:EIG00466: 1.0465153 1.0465153 1.0496958 1.0579614 1.0609882
-:EIG00471: 1.0611623 1.0611623 1.0623322 1.0623322 1.0643136
-:EIG00476: 1.0643492 1.0643492 1.0712992 1.0712992 1.0804148
-:EIG00481: 1.0975271 1.1297707 1.1298375 1.1298375 1.1339826
-:EIG00486: 1.1339826 1.1493432 1.1526804 1.1526804 1.1557701
-:EIG00491: 1.1562924 1.1562924 1.1572607 1.1584830 1.1584830
-:EIG00496: 1.1594248 1.1594248 1.1663750 1.1755540 1.1821409
-
-:EIG00501: 1.1840783 1.1840783 1.1846026 1.1849263 1.1849263
-:EIG00506: 1.1887883 1.1937084 1.1997018 1.1997018 1.2015636
-:EIG00511: 1.2039802 1.2039802 1.2081412 1.2081412 1.2093105
-:EIG00516: 1.2093105 1.2094488 1.2119340 1.2123841 1.2132078
-:EIG00521: 1.2132078 1.2146614 1.2146614 1.2146697 1.2150960
-:EIG00526: 1.2150960 1.2165319 1.2165319 1.2184900 1.2231638
-:EIG00531: 1.2231638 1.2237153 1.2239083 1.2272752 1.2273426
-:EIG00536: 1.2273426 1.2286321 1.2286321 1.2311003 1.2378410
-:EIG00541: 1.2378410 1.2391853 1.2402625 1.2404151 1.2404151
-:EIG00546: 1.2404517 1.2410776 1.2410776 1.2412346 1.2412346
-
-:EIG00551: 1.2416792 1.2431944 1.2433577 1.2433577 1.2508434
-:EIG00556: 1.2508434 1.2545216 1.2589566 1.2714135 1.2714135
-:EIG00561: 1.2730101 1.2739631 1.2739631 1.2775924 1.2779526
-:EIG00566: 1.2779526 1.2799201 1.2807398 1.2807398 1.2821533
-:EIG00571: 1.2950135 1.2959233 1.2975734 1.2975734 1.2998732
-:EIG00576: 1.2998732 1.3016556 1.3016556 1.3039001 1.3154968
-:EIG00581: 1.3159813 1.3159813 1.3170879 1.3197182 1.3197182
-:EIG00586: 1.3226343 1.3226343 1.3242317 1.3242317 1.3249511
-:EIG00591: 1.3263060 1.3270649 1.3270649 1.3311589 1.3341795
-:EIG00596: 1.3361460 1.3361460 1.3479340 1.3481899 1.3482042
-
-:EIG00601: 1.3482042 1.3488572 1.3488572 1.3496689 1.3496689
-:EIG00606: 1.3501405 1.3501405 1.3508213 1.3508213 1.3512612
-:EIG00611: 1.3584400 1.3584400 1.3589939 1.3607165 1.3622597
-:EIG00616: 1.3622597 1.3631906 1.3645925 1.3707818 1.3707818
-:EIG00621: 1.3710848 1.3720322 1.3720322 1.3732216 1.3732216
-:EIG00626: 1.3740725 1.3759392 1.3759392 1.3764029 1.3768949
-:EIG00631: 1.3783478 1.3783478 1.3793031 1.3818698 1.3819502
-:EIG00636: 1.3819502 1.3840549 1.3840549 1.3846159 1.3847214
-:EIG00641: 1.3847214 1.3848506 1.3848506 1.3850426 1.3905258
-:EIG00646: 1.3963818 1.3963818 1.3969562 1.4167109 1.4171484
-
-:EIG00651: 1.4171484 1.4173720 1.4200882 1.4264749 1.4264749
-:EIG00656: 1.4273903 1.4273903 1.4320723 1.4320723 1.4327307
-:EIG00661: 1.4346355 1.4346355 1.4352375 1.4352375 1.4357281
-:EIG00666: 1.4369760 1.4374169 1.4422118 1.4445010 1.4445010
-:EIG00671: 1.4474349 1.4509435 1.4509435 1.4515148 1.4515148
-:EIG00676: 1.4529667 1.4530587 1.4530587 1.4618827 1.4618827
-:EIG00681: 1.4629185 1.4650978 1.4697111 1.4697111 1.4719973
-:EIG00686: 1.4735427 1.4735427 1.4739556 1.4739556 1.4742448
-:EIG00691: 1.4754165 1.4800944 1.4800944 1.4806557 1.4900840
-:EIG00696: 1.4904992 1.4904992 1.4924833 1.4924833 1.4963147
-
-:EIG00701: 1.4963147 1.4964329 1.4985617 1.5022219 1.5022219
-:EIG00706: 1.5042095 1.5042095 1.5044461 1.5050608 1.5056636
-:EIG00711: 1.5056636 1.5067012 1.5067012 1.5067555 1.5071628
-:EIG00716: 1.5071628 1.5073052 1.5245587 1.5245587 1.5257144
-:EIG00721: 1.5261823 1.5262290 1.5262290 1.5277163 1.5277163
-:EIG00726: 1.5302574 1.5416308 1.5416308 1.5426692 1.5473708
-:EIG00731: 1.5550522 1.5550522 1.5553271 1.5567266 1.5567266
-:EIG00736: 1.5582913 1.5592378 1.5692766 1.5692766 1.5725532
-:EIG00741: 1.5725532 1.5748538 1.5748538 1.5762004 1.5769409
-:EIG00746: 1.5769409 1.5771187 1.5776103 1.5776103 1.5776379
-
-:EIG00751: 1.5819881 1.5830655 1.5845049 1.5845049 1.5845517
-:EIG00756: 1.5860621 1.5860621 1.5886947 1.5966055 1.6006561
-:EIG00761: 1.6006561 1.6037857 1.6037857 1.6039980 1.6051310
-:EIG00766: 1.6051310 1.6051723 1.6066287 1.6091007 1.6091007
-:EIG00771: 1.6098292 1.6098292 1.6107238 1.6167048 1.6183131
-:EIG00776: 1.6183131 1.6292363 1.6348790 1.6348790 1.6393676
-:EIG00781: 1.6393676 1.6399718 1.6401653 1.6423667 1.6423667
-:EIG00786: 1.6482096 1.6482096 1.6483269 1.6490790 1.6505512
-:EIG00791: 1.6505512 1.6512762 1.6515645 1.6515645 1.6527770
-:EIG00796: 1.6533048 1.6533048 1.6538725 1.6538725 1.6553509
-
-:EIG00801: 1.6591033 1.6599953 1.6599953 1.6614769 1.6614769
-:EIG00806: 1.6623615 1.6626289 1.6626289 1.6630343 1.6640467
-:EIG00811: 1.6640467 1.6647628 1.6648167 1.6648167 1.6679546
-:EIG00816: 1.6718870 1.6767615 1.6767615 1.6790415 1.6924005
-:EIG00821: 1.6968533 1.6976925 1.6976925 1.6979314 1.6979314
-:EIG00826: 1.6991423 1.6991423 1.7017392 1.7017392 1.7033027
-:EIG00831: 1.7047691 1.7240954 1.7255614 1.7255614 1.7259109
-:EIG00836: 1.7259109 1.7297757 1.7389037 1.7555155 1.7555155
-:EIG00841: 1.7555629 1.7562513 1.7562513 1.7578585 1.7578585
-:EIG00846: 1.7581802 1.7595474 1.7595474 1.7605938 1.7605938
-
-:EIG00851: 1.7610345 1.7636468 1.7686452 1.7686452 1.7706930
-:EIG00856: 1.7716387 1.7716387 1.7745847 1.7759645 1.7759645
-:EIG00861: 1.7809631 1.7862142 1.7866567 1.7869882 1.7869882
-:EIG00866: 1.7870347 1.7870347 1.7880479 1.7887811 1.7887811
-:EIG00871: 1.7889469 1.7889469 1.7891531 1.7903644 1.7903644
-:EIG00876: 1.7942849 1.7942849 1.7952564 1.7952564 1.7966034
-:EIG00881: 1.7973685 1.8007820 1.8014995 1.8014995 1.8075170
-:EIG00886: 1.8120471 1.8288926 1.8289338 1.8289338 1.8296842
-:EIG00891: 1.8296842 1.8331576 1.8372192 1.8372192 1.8378518
-:EIG00896: 1.8392801 1.8392801 1.8448288 1.8448288 1.8454944
-
-:EIG00901: 1.8490775 1.8527366 1.8527366 1.8584813 1.8623776
-:EIG00906: 1.8623776 1.8681736 1.8681736 1.8709543 1.8716449
-:EIG00911: 1.8716489 1.8716489 1.8727811 1.8727811 1.8814855
-:EIG00916: 1.8866664 1.8866664 1.8893654 1.8895229 1.8895229
-:EIG00921: 1.8936570 1.8960647 1.8960647 1.9016062 1.9016062
-:EIG00926: 1.9029929 1.9037641 1.9037641 1.9037865 1.9040529
-:EIG00931: 1.9040529 1.9051820 1.9065565 1.9110011 1.9111601
-:EIG00936: 1.9111601 1.9215642 1.9215642 1.9241649 1.9250059
-:EIG00941: 1.9251042 1.9251042 1.9256065 1.9256065 1.9280025
-:EIG00946: 1.9280025 1.9286168 1.9312635 1.9395477 1.9395477
-
-:EIG00951: 1.9395897 1.9409487 1.9409487 1.9445900 1.9445900
-:EIG00956: 1.9459911 1.9472263 1.9472263 1.9474048 1.9489175
-:EIG00961: 1.9527737 1.9527737 1.9536704 1.9538262 1.9538262
-:EIG00966: 1.9561163 1.9561579 1.9561579 1.9573834 1.9576266
-:EIG00971: 1.9577422 1.9577422 1.9608405 1.9623963 1.9635955
-:EIG00976: 1.9635955 1.9654198 1.9657907 1.9657907 1.9677968
-:EIG00981: 1.9682260 1.9682260 1.9695446 1.9701082 1.9701082
-:EIG00986: 1.9705636 1.9711066 1.9711066 1.9741282 1.9741282
-:EIG00991: 1.9746411 1.9746411 1.9765183 1.9765183 1.9767277
-:EIG00996: 1.9815658 1.9818533 1.9888685 1.9888685 1.9920660
-
-:EIG01001: 1.9962361 1.9962361 1.9978604 1.9978604 2.0090139
-:EIG01006: 2.0090139 2.0091379 2.0093994 2.0182454 2.0217139
-:EIG01011: 2.0217139 2.0224015 2.0224662 2.0230634 2.0230634
-:EIG01016: 2.0235917 2.0246250 2.0246250 2.0263273 2.0263273
-:EIG01021: 2.0350278 2.0452310 2.0452310 2.0466397 2.0476047
-:EIG01026: 2.0477173 2.0477173 2.0481189 2.0486412 2.0487013
-:EIG01031: 2.0487013 2.0507432 2.0507432 2.0516168 2.0530178
-:EIG01036: 2.0530178 2.0545460 2.0545460 2.0587893 2.0587893
-:EIG01041: 2.0588871 2.0612135 2.0612990 2.0612990 2.0624985
-:EIG01046: 2.0624985 2.0643964 2.0649878 2.0649911 2.0649911
-
-:EIG01051: 2.0715347 2.0724437 2.0724437 2.0740031 2.0742406
-:EIG01056: 2.0742406 2.0921788 2.0934951 2.0934951 2.0969825
-:EIG01061: 2.0993251 2.0993251 2.1066590 2.1085512 2.1085512
-:EIG01066: 2.1093511 2.1102222 2.1102222 2.1103882 2.1111175
-:EIG01071: 2.1117089 2.1117089 2.1158374 2.1158374 2.1166203
-:EIG01076: 2.1170732 2.1170732 2.1174684 2.1174684 2.1181137
-:EIG01081: 2.1214841 2.1218556 2.1218556 2.1228454 2.1228454
-:EIG01086: 2.1232036 2.1276966 2.1400428 2.1400428 2.1504120
-:EIG01091: 2.1504120 2.1509864 2.1518844 2.1518844 2.1535850
-:EIG01096: 2.1538880 2.1539178 2.1568353 2.1568353 2.1589278
-
-:EIG01101: 2.1589278 2.1597346 2.1620793 2.1620793 2.1626947
-:EIG01106: 2.1626947 2.1628387 2.1632291 2.1632291 2.1634755
-:EIG01111: 2.1636913 2.1650553 2.1650553 2.1655495 2.1655495
-:EIG01116: 2.1699092 2.1701941 2.1703729 2.1703729 2.1705087
-:EIG01121: 2.1722901 2.1722901 2.1757222 2.1763308 2.1763308
-:EIG01126: 2.1820622 2.1841127 2.1841127 2.1846481 2.1856727
-:EIG01131: 2.1858142 2.1863437 2.1863437 2.1864054 2.1864054
-:EIG01136: 2.1871523 2.1871523 2.1877959 2.1877959 2.1902782
-:EIG01141: 2.1909488 2.1930234 2.1930234 2.1981105 2.1999620
-:EIG01146: 2.2003295 2.2003295 2.2018408 2.2018408 2.2023365
-
-:EIG01151: 2.2068020 2.2078841 2.2078841 2.2085748 2.2088605
-:EIG01156: 2.2088605 2.2089635 2.2089635 2.2099602 2.2099602
-:EIG01161: 2.2100874 2.2111315 2.2118001 2.2118001 2.2120153
-:EIG01166: 2.2126796 2.2137354 2.2137354 2.2149312 2.2167466
-:EIG01171: 2.2167466 2.2168413 2.2183259 2.2183259 2.2200235
-:EIG01176: 2.2203002 2.2203002 2.2206805 2.2206805 2.2211040
-:EIG01181: 2.2216302 2.2216302 2.2223435 2.2223435 2.2231896
-:EIG01186: 2.2247158 2.2252910 2.2252910 2.2286674 2.2307808
-:EIG01191: 2.2431699 2.2433060 2.2433060 2.2434078 2.2434078
-:EIG01196: 2.2446873 2.2448085 2.2448085 2.2488999 2.2488999
-
-:EIG01201: 2.2496823 2.2526096 2.2526096 2.2543701 2.2557496
-:EIG01206: 2.2557496 2.2566071 2.2576811 2.2602843 2.2602843
-:EIG01211: 2.2717603 2.2717603 2.2722952 2.2738818 2.2738818
-:EIG01216: 2.2749594 2.2929059 2.3049872 2.3049872 2.3064704
-:EIG01221: 2.3103190 2.3103190 2.3369141 2.3410652 2.3410652
-:EIG01226: 2.3436505 2.3436505 2.3443438 2.3464496 2.3484302
-:EIG01231: 2.3489657 2.3489657 2.3510383 2.3510803 2.3510803
-:EIG01236: 2.3547343 2.3559990 2.3559990 2.3566136 2.3566136
-:EIG01241: 2.3608516 2.3788703 2.3788703 2.3792937 2.3810066
-:EIG01246: 2.3810066 2.3867384 2.3946854 2.3947606 2.3947606
-
-:EIG01251: 2.3954858 2.3954858 2.3969083 2.3969083 2.3981160
-:EIG01256: 2.3984408 2.3984725 2.3991896 2.3991896 2.3996209
-:EIG01261: 2.3996774 2.3996774 2.4020818 2.4020818 2.4045843
-:EIG01266: 2.4045843 2.4098698 2.4098698 2.4100369 2.4127653
-:EIG01271: 2.4129649 2.4129649 2.4133030 2.4135188 2.4135188
-:EIG01276: 2.4143556 2.4160819 2.4160819 2.4165143 2.4177560
-:EIG01281: 2.4178932 2.4178932 2.4186427 2.4186427 2.4198606
-:EIG01286: 2.4198606 2.4203381 2.4208040 2.4208040 2.4215935
-:EIG01291: 2.4215935 2.4231295 2.4243947 2.4278034 2.4278034
-:EIG01296: 2.4317667 2.4360245 2.4399546 2.4403339 2.4403339
-
-:EIG01301: 2.4409454 2.4422580 2.4422580 2.4424369 2.4424369
-:EIG01306: 2.4431077 2.4431077 2.4448909 2.4510141 2.4510141
-:EIG01311: 2.4520890 2.4522127 2.4522127 2.4541638 2.4558295
-:EIG01316: 2.4558295 2.4606093 2.4619808 2.4620369 2.4620369
-:EIG01321: 2.4672060 2.4679301 2.4679301 2.4689919 2.4689919
-:EIG01326: 2.4696725 2.4713101 2.4713101 2.4725219 2.4729642
-:EIG01331: 2.4729642 2.4752146 2.4752146 2.4780456 2.4804790
-:EIG01336: 2.4830611 2.4830611 2.4838870 2.4889315 2.4906458
-:EIG01341: 2.4906458 2.4912088 2.4912088 2.4971465
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454891 -0.398943 2.00000000
-:BAN00090: 90 -0.437559 -0.396887 2.00000000
-:BAN00091: 91 -0.433547 -0.390949 2.00000000
-:BAN00092: 92 -0.395735 -0.369700 2.00000000
-:BAN00093: 93 -0.383146 -0.307569 2.00000000
-:BAN00094: 94 -0.382635 -0.307569 2.00000000
-:BAN00095: 95 -0.375958 -0.307262 2.00000000
-:BAN00096: 96 -0.340192 -0.299907 2.00000000
-:BAN00097: 97 -0.305816 -0.268442 2.00000000
-:BAN00098: 98 -0.221747 -0.204661 1.89903233
-:BAN00099: 99 -0.205174 -0.193414 0.10096767
-:BAN00100: 100 -0.197590 -0.193414 0.00000000
-:BAN00101: 101 -0.156408 -0.100091 0.00000000
-:BAN00102: 102 -0.099440 -0.071652 0.00000000
-:BAN00103: 103 -0.098579 -0.058628 0.00000000
-:BAN00104: 104 -0.090785 -0.043052 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2051305427
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.827974
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1747 1.1461 -0.6430 0.0208 -0.8144 0.0030 -0.8276
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45382 -5.10257 4.64877 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970086
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7360 0.0303 -0.7445 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53588 -0.50748 -2.55080 4.08665 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970602
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7287 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48445 -0.12203 -2.64785 4.13232 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981027
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21182 -0.19185 -2.30302 4.51486 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980955
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7223 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46471 -2.13430 -2.33042 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992249
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83881 -1.52016 -2.31864 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987346
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61777 -2.31743 -2.30035 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982038
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72882 -2.29374 -2.43507 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.983003
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49729 -2.31454 -2.18277 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983670
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62951 -2.30993 -2.31959 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982666
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71153 -2.32203 -2.38951 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984888
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7524 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21605 -0.05206 -2.23972 4.45577 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986232
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.244929 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 195.999999
-
-:SUM : SUM OF EIGENVALUES = -172.881021468
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.165725318 0.000000000 0.000000000 163.165725318
-
-:1S 001: 1S -19.801480224 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.229073927 2.264475009 21.107954252 0.000000000
-
-:1S 002: 1S -19.739702103 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.506813942 -35.258589300 -4.191147442 0.000000000
-
-:1S 003: 1S -19.734675167 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.705686493 -0.964128835 13.671733534 0.000000000
-
-:1S 004: 1S -19.721546832 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.160953443 0.000000000 0.000000000 -5.160953443
-
-:1S 005: 1S -19.719928164 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.638731539 0.000000000 0.000000000 -13.638731539
-
-:1S 006: 1S -19.705254832 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.340800925 0.000000000 0.000000000 1.340800925
-
-:1S 007: 1S -19.720632021 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.279429295 0.000000000 0.000000000 6.279429295
-
-:1S 008: 1S -19.714722021 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.561741534 0.000000000 0.000000000 -6.561741534
-
-:1S 009: 1S -19.718067858 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.347634526 0.000000000 0.000000000 -0.347634526
-
-:1S 010: 1S -19.718103141 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.476547191 0.000000000 0.000000000 -4.476547191
-
-:1S 011: 1S -19.711756651 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.286682164 -3.259750467 -4.162095049 0.000000000
-
-:1S 012: 1S -19.710590444 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700876385 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778066 0.000000 122.811052 127.589118
-:RTO002: 2 4.611226 0.000000 122.765176 127.376401
-:RTO003: 3 4.610191 0.000000 122.763691 127.373882
-:RTO004: 4 4.607478 0.000000 122.759042 127.366520
-:RTO005: 5 4.605645 0.000000 122.758792 127.364437
-:RTO006: 6 4.606451 0.000000 122.752309 127.358760
-:RTO007: 7 4.610180 0.000000 122.755726 127.365907
-:RTO008: 8 4.610607 0.000000 122.758564 127.369171
-:RTO009: 9 4.604270 0.000000 122.757793 127.362063
-:RTO010: 10 4.607987 0.000000 122.757659 127.365646
-:RTO011: 11 4.610081 0.000000 122.758175 127.368256
-:RTO012: 12 4.601882 0.000000 122.756914 127.358796
-:RTO013: 13 4.590477 0.000000 122.756826 127.347304
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4144117
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8277342
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698406
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703573
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807828
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807092
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9920019
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871013
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817907
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827566
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834243
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824213
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846441
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859867
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4336702
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217105
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692991
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704423
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808103
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813075
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928225
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872397
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819398
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834355
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835617
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825592
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853832
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869907
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072480
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006427
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001682
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000523
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007200
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009856
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001619
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001724
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008119
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001594
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001590
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008829
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011997
-
-:DIS : CHARGE DISTANCE ( 0.0072480 for atom 1 spin 1) 0.0008761
-:BIG check (qbig,qrms,qtot) 0.242D-02 0.133D-02 0.876D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 32 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70133 DISTAN 1.103E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.757E-02 %
- Step History
- 1 1.6245E-01 9.9705E-01 4.1599E-03 1.0000E+00
- 2 1.6190E-01 1.0156E+00 4.6710E-03 1.0000E+00
- 3 1.6037E-01 9.8235E-01 3.2835E-03 1.0000E+00
- 4 1.6102E-01 1.0266E+00 6.6489E-03 1.0000E+00
- 5 1.5918E-01 1.0212E+00 7.5416E-03 1.0000E+00
- 6 1.5665E-01 9.5541E-01 3.6540E-03 1.0000E+00
- 7 1.5893E-01 1.0158E+00 2.8340E-03 1.0000E+00
- 8 1.5876E-01 1.0158E+00 1.7815E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 24
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 3.409785E+00 0.000000E+00 7.069987E-01 7.413328E+00 1.080062E+01 0.000000E+00
- 2 3.739199E-01 0.000000E+00 6.399421E-01 5.173716E-01 9.192544E-01 0.000000E+00
- 3 2.339064E-02 0.000000E+00 5.557972E-01 4.357558E-02 5.640080E-02 0.000000E+00
- 4 7.083515E-03 0.000000E+00 5.795195E-01 1.402082E-02 1.839098E-02 5.466340E-03
- 5 4.393531E-03 0.000000E+00 1.510164E-02 9.259624E-03 1.839098E-02 -5.466340E-03
- 6 9.039936E-08 0.000000E+00 1.801845E-02 2.171691E-03 5.310506E-03 0.000000E+00
- 7 2.227685E-05 0.000000E+00 6.970982E-01 2.721501E-04 3.765085E-04 0.000000E+00
- 8 1.495881E-04 0.000000E+00 6.062683E-01 5.299313E-07 6.392837E-07 0.000000E+00
-
-:INFO : <Y>/<S> 0.156D+01 0.217D+01
-:INFO : Ratio Explained 1.892E-06
-Expected diagonalization 6.8221E-07 2.5000E-04
-:INFO : Singular value 1.097E+01 Weight 1.000E+00 Projections 1.901E-04 -2.584E-02
-:INFO : Singular value 9.190E-01 Weight 1.000E+00 Projections -1.145E-03 1.157E-02
-:INFO : Singular value 7.537E-02 Weight 1.000E+00 Projections 6.279E-04 -8.156E-03
-:INFO : Singular value 2.109E-02 Weight 9.999E-01 Projections 2.242E-04 2.193E-02
-:INFO : Singular value 1.570E-02 Weight 9.997E-01 Projections 3.580E-02 2.381E-02
-:INFO : Singular value 4.407E-03 Weight 9.968E-01 Projections 3.615E-02 -2.535E-02
-:INFO : Singular value 3.718E-04 Weight 6.886E-01 Projections 2.154E-04 -5.625E-03
-:INFO : Singular value 6.393E-07 Weight 6.538E-06 Projections -5.285E-04 7.709E-07
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 172.50 9.567E-02
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.14 6.086E+02
-:INFOA : Angle MSEC to MSR1 Cauchy -0.99
-:INFO : Bounds 0.159D+00 0.200D+00 0.103D+03 0.159D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 0.993 PRED 0.002 NEXT 0.001 COND 1.37E+00
-:INFOA : Angle MSEC to MSR1 Full 1.54
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 7.175E-04 |PRATT|= 5.050E-02 ANGLE= 31.8 DEGREES
-:DIRQ : |MSR1|= 7.873E-04 |PRATT|= 5.050E-02 ANGLE= 33.6 DEGREES
-:DIR : |MSR1|= 1.065E-03 |PRATT|= 7.142E-02 ANGLE= 32.9 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.159 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4335056
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217317
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693059
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704460
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808138
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813071
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928203
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872423
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819431
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834340
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835653
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825619
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853822
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869897
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707819
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.669 0.000 0.000 -25.669 partial forces
-:FOR002: 2.ATOM 50.716 -50.523 4.418 0.000 partial forces
-:FOR003: 3.ATOM 10.773 0.011 10.773 0.000 partial forces
-:FOR004: 4.ATOM 6.478 -5.352 -3.648 0.000 partial forces
-:FOR005: 5.ATOM 4.013 0.000 0.000 4.013 partial forces
-:FOR006: 6.ATOM 34.500 0.000 0.000 34.500 partial forces
-:FOR007: 7.ATOM 2.676 0.000 0.000 -2.676 partial forces
-:FOR008: 8.ATOM 9.014 0.000 0.000 -9.014 partial forces
-:FOR009: 9.ATOM 4.809 0.000 0.000 4.809 partial forces
-:FOR010: 10.ATOM 0.706 0.000 0.000 0.706 partial forces
-:FOR011: 11.ATOM 1.823 0.000 0.000 1.823 partial forces
-:FOR012: 12.ATOM 3.338 1.860 2.772 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.834 22.230 0.000 partial forces
-:FCA002: 2.ATOM -50.523 4.418 0.000 partial forces
-:FCA003: 3.ATOM 0.011 10.773 0.000 partial forces
-:FCA004: 4.ATOM -5.352 -3.648 0.000 partial forces
-:FCA005: 5.ATOM 2.006 3.475 0.000 partial forces
-:FCA006: 6.ATOM 17.250 29.878 0.000 partial forces
-:FCA007: 7.ATOM -2.676 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.507 -7.806 0.000 partial forces
-:FCA009: 9.ATOM 4.809 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.353 0.611 0.000 partial forces
-:FCA011: 11.ATOM 1.823 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.860 2.772 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.819823944 14.819823944 0.000000000 partial forces
-:FGL002: 2.ATOM -58.339067461 -24.751348991 0.000000000 partial forces
-:FGL003: 3.ATOM 0.012640063 10.779135479 0.000000000 partial forces
-:FGL004: 4.ATOM -6.180515835 -6.738419933 0.000000000 partial forces
-:FGL005: 5.ATOM 2.316804542 4.633609084 0.000000000 partial forces
-:FGL006: 6.ATOM 19.918416987 39.836833974 0.000000000 partial forces
-:FGL007: 7.ATOM -3.089659212 -1.544829606 0.000000000 partial forces
-:FGL008: 8.ATOM -5.204112096 -10.408224193 0.000000000 partial forces
-:FGL009: 9.ATOM 5.553021275 2.776510638 0.000000000 partial forces
-:FGL010: 10.ATOM 0.407488030 0.814976059 0.000000000 partial forces
-:FGL011: 11.ATOM 2.105245952 1.052622976 0.000000000 partial forces
-:FGL012: 12.ATOM 2.148181456 3.846009463 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE034: 34. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11496E+01
-:EFG001: EFG = 4.75525 *10**21 V / m**2
- V20 TOT/SRF= 4.11817 0.19341
- V22 TOT/SRF= 1.25760 -1.00280
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12003 0.00000 0.00000 -1.12003 0.00000 0.00000
- 0.00000 -3.63523 0.00000 0.00000 -3.63523 0.00000
- 0.00000 0.00000 4.75525 0.00000 0.00000 4.75525
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52893
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22320 *10**21 V / m**2
- V20 TOT/SRF= 1.92535 -1.05260
- V22 TOT/SRF= 0.36908 -0.09771
- V22M TOT/SRF= -0.54386 -0.04464
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74252 -0.54386 0.00000 -0.45433 0.00000 0.00000
- -0.54386 -1.48068 0.00000 0.00000 -1.76887 0.00000
- 0.00000 0.00000 2.22320 0.00000 0.00000 2.22320
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5299 0.0000
- -0.5299 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59128
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31161 *10**21 V / m**2
- V20 TOT/SRF= 2.00191 -1.00566
- V22 TOT/SRF= 0.54306 -0.00451
- V22M TOT/SRF= -0.09181 0.02150
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61274 -0.09181 0.00000 -0.60503 0.00000 0.00000
- -0.09181 -1.69887 0.00000 0.00000 -1.70657 0.00000
- 0.00000 0.00000 2.31161 0.00000 0.00000 2.31161
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47653
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70009 *10**21 V / m**2
- V20 TOT/SRF= 2.33834 -0.99699
- V22 TOT/SRF= 0.03099 -0.01045
- V22M TOT/SRF= -0.18108 -0.00027
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31905 -0.18108 0.00000 -1.16633 0.00000 0.00000
- -0.18108 -1.38104 0.00000 0.00000 -1.53376 0.00000
- 0.00000 0.00000 2.70009 0.00000 0.00000 2.70009
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8434 0.0000
- -0.8434 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13608
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63521 *10**21 V / m**2
- V20 TOT/SRF= -1.21724 0.50199
- V22 TOT/SRF= 1.93243 -0.86201
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63521 0.00000 0.00000 2.63521 0.00000 0.00000
- 0.00000 -1.22965 0.00000 0.00000 -1.22965 0.00000
- 0.00000 0.00000 -1.40555 0.00000 0.00000 -1.40555
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06675
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90588 *10**21 V / m**2
- V20 TOT/SRF= -1.16099 0.53932
- V22 TOT/SRF= 1.23559 -0.95275
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90588 0.00000 0.00000 1.90588 0.00000 0.00000
- 0.00000 -0.56529 0.00000 0.00000 -0.56529 0.00000
- 0.00000 0.00000 -1.34059 0.00000 0.00000 -1.34059
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40680
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77917 *10**21 V / m**2
- V20 TOT/SRF= -1.21819 0.48676
- V22 TOT/SRF= 2.07585 -0.88582
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77917 0.00000 0.00000 2.77917 0.00000 0.00000
- 0.00000 -1.37253 0.00000 0.00000 -1.37253 0.00000
- 0.00000 0.00000 -1.40664 0.00000 0.00000 -1.40664
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01228
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91603 *10**21 V / m**2
- V20 TOT/SRF= -1.30522 0.50416
- V22 TOT/SRF= 2.16246 -0.84691
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91603 0.00000 0.00000 2.91603 0.00000 0.00000
- 0.00000 -1.40890 0.00000 0.00000 -1.40890 0.00000
- 0.00000 0.00000 -1.50714 0.00000 0.00000 -1.50714
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03369
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66399 *10**21 V / m**2
- V20 TOT/SRF= -1.09799 0.50144
- V22 TOT/SRF= 2.03006 -0.86347
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66399 0.00000 0.00000 2.66399 0.00000 0.00000
- 0.00000 -1.39614 0.00000 0.00000 -1.39614 0.00000
- 0.00000 0.00000 -1.26786 0.00000 0.00000 -1.26786
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04815
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81666 *10**21 V / m**2
- V20 TOT/SRF= -1.22268 0.49599
- V22 TOT/SRF= 2.11075 -0.85695
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81666 0.00000 0.00000 2.81666 0.00000 0.00000
- 0.00000 -1.40483 0.00000 0.00000 -1.40483 0.00000
- 0.00000 0.00000 -1.41183 0.00000 0.00000 -1.41183
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00249
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90259 *10**21 V / m**2
- V20 TOT/SRF= -1.29111 0.48537
- V22 TOT/SRF= 2.15717 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90259 0.00000 0.00000 2.90259 0.00000 0.00000
- 0.00000 -1.41175 0.00000 0.00000 -1.41175 0.00000
- 0.00000 0.00000 -1.49084 0.00000 0.00000 -1.49084
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02725
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61298 *10**21 V / m**2
- V20 TOT/SRF= 2.26290 -1.00627
- V22 TOT/SRF= 0.02296 0.01016
- V22M TOT/SRF= -0.04269 0.00487
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28353 -0.04269 0.00000 -1.25802 0.00000 0.00000
- -0.04269 -1.32944 0.00000 0.00000 -1.35496 0.00000
- 0.00000 0.00000 2.61298 0.00000 0.00000 2.61298
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5977 0.0000
- -0.5977 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03710
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38552 *10**21 V / m**2
- V20 TOT/SRF= 2.06592 -1.02353
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19276 0.00000 0.00000 -1.19276 0.00000 0.00000
- 0.00000 -1.19276 0.00000 0.00000 -1.19276 0.00000
- 0.00000 0.00000 2.38552 0.00000 0.00000 2.38552
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.528953078 0.000000000 0.000000000 -188.528953078
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.316900766 -52.764910123 -16.607942981 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.255517647 35.214268179 14.947907783 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.842492083 -4.386794788 -17.294812957 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.156205937 0.000000000 0.000000000 9.156205937
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.105989212 0.000000000 0.000000000 48.105989212
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.028468996 0.000000000 0.000000000 -4.028468996
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.322724672 0.000000000 0.000000000 -15.322724672
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.362767906 0.000000000 0.000000000 11.362767906
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.059980461 0.000000000 0.000000000 1.059980461
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.296020352 0.000000000 0.000000000 6.296020352
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.614326556 5.110933134 6.934333747 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707975E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707975E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904257E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904257E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907018E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907018E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866843E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866843E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893995E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893995E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146312E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146312E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893023E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893023E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884282E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884282E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912325E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912325E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889906E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889906E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887317E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887317E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955217E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955217E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977277E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977277E-03
-:DEN : DENSITY INTEGRAL = -1608.20832478 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69369 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83345 -2.69369 -1.13976 v5,v5c,v5x -0.00901 0.12968 -0.13869
-:VZERY:v0,v0c,v0x -0.17552 0.00000 -0.17552 v5,v5c,v5x -0.17552 0.00000 -0.17552
-:VZERX:v0,v0c,v0x -0.27546 -0.08304 -0.19242 v5,v5c,v5x -0.12044 0.04148 -0.16192
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642722 -1.6011408 -1.6011408 -1.5965121 -1.5965121
-:EIG00006: -1.5955088 -1.5630398 -1.4624785 -1.4616512 -1.4616512
-:EIG00011: -1.4551542 -1.4551542 -1.4313795 -1.3947746 -1.3947746
-:EIG00016: -1.3932419 -1.3868112 -1.3868112 -1.3284112 -1.2344082
-:EIG00021: -1.2327839 -1.2327839 -1.2292277 -1.2292277 -1.1866066
-:EIG00026: -1.1573273 -1.1571057 -1.1571057 -1.1370904 -1.1370904
-:EIG00031: -1.0990479 -1.0580146 -1.0569483 -1.0569483 -1.0364547
-:EIG00036: -1.0364547 -0.9591610 -0.8804884 -0.8804884 -0.8804213
-:EIG00041: -0.8739381 -0.8739381 -0.8673632 -0.8658349 -0.8631918
-:EIG00046: -0.8631918 -0.8283150 -0.8283150 -0.7741866 -0.7624630
-
-:EIG00051: -0.7586979 -0.7568549 -0.7568549 -0.7294268 -0.7294268
-:EIG00056: -0.7132259 -0.6844068 -0.6844068 -0.6806263 -0.6806263
-:EIG00061: -0.6804097 -0.6698411 -0.6688483 -0.6688483 -0.6653740
-:EIG00066: -0.6653740 -0.6652932 -0.6650295 -0.6626083 -0.6626083
-:EIG00071: -0.6467391 -0.5840132 -0.5840132 -0.5427019 -0.5360918
-:EIG00076: -0.5360918 -0.5323450 -0.5256693 -0.5245092 -0.5245092
-:EIG00081: -0.5217607 -0.5217607 -0.5117577 -0.4979043 -0.4566856
-:EIG00086: -0.4566856 -0.4563125 -0.4548869 -0.4548869 -0.4335439
-:EIG00091: -0.4335439 -0.3957256 -0.3075687 -0.3075687 -0.3072569
-:EIG00096: -0.3058120 -0.3058120 -0.2210532 -0.1933329 -0.1933329
-
-:EIG00101: -0.1000871 -0.0985814 -0.0985814 -0.0907780 -0.0907780
-:EIG00106: -0.0374315 0.0420633 0.0420633 0.0468427 0.0489753
-:EIG00111: 0.0525053 0.0525053 0.1019650 0.1090051 0.1092823
-:EIG00116: 0.1411018 0.1411331 0.1411331 0.1441378 0.1441378
-:EIG00121: 0.1535192 0.1722735 0.1792909 0.1792909 0.1855634
-:EIG00126: 0.1855634 0.1886248 0.1976727 0.1984139 0.1984139
-:EIG00131: 0.2001731 0.2001731 0.2012027 0.2038837 0.2064128
-:EIG00136: 0.2064128 0.2067479 0.2067479 0.2086916 0.2133664
-:EIG00141: 0.2819471 0.2825488 0.2845084 0.2845084 0.2851144
-:EIG00146: 0.2851144 0.3068908 0.3078009 0.3078009 0.3099226
-
-:EIG00151: 0.3099226 0.3130349 0.3251607 0.3307932 0.3313955
-:EIG00156: 0.3313955 0.3332536 0.3332536 0.3383261 0.3393318
-:EIG00161: 0.3393318 0.3402077 0.3431189 0.3466012 0.3466012
-:EIG00166: 0.3669646 0.3869960 0.3893438 0.3893438 0.3894096
-:EIG00171: 0.3897463 0.3897463 0.3927499 0.3995396 0.3995396
-:EIG00176: 0.4007271 0.4007271 0.4010395 0.4023145 0.4059418
-:EIG00181: 0.4059418 0.4064922 0.4100357 0.4100357 0.4247982
-:EIG00186: 0.4263380 0.4263380 0.4281457 0.4281457 0.4285720
-:EIG00191: 0.4338581 0.4338581 0.4344365 0.4344365 0.4347628
-:EIG00196: 0.4389525 0.4419795 0.4501320 0.4501320 0.4618733
-
-:EIG00201: 0.4618733 0.4654805 0.4654805 0.4656231 0.4730849
-:EIG00206: 0.4730849 0.4739021 0.4739021 0.4740545 0.4744634
-:EIG00211: 0.4810878 0.4825308 0.4825308 0.4850214 0.4850214
-:EIG00216: 0.4875588 0.4876142 0.4876142 0.4880398 0.4880398
-:EIG00221: 0.4882500 0.4885241 0.4958520 0.4973239 0.4973239
-:EIG00226: 0.4988145 0.4988145 0.4990708 0.5005881 0.5005881
-:EIG00231: 0.5017911 0.5023206 0.5023206 0.5062284 0.5571733
-:EIG00236: 0.5692142 0.5713249 0.5713249 0.5713927 0.5720794
-:EIG00241: 0.5720794 0.5939363 0.5969347 0.5972685 0.5972685
-:EIG00246: 0.5987536 0.5987536 0.5996968 0.6014203 0.6014203
-
-:EIG00251: 0.6051850 0.6051850 0.6056484 0.6067240 0.6070674
-:EIG00256: 0.6184973 0.6184973 0.6191456 0.6193353 0.6193364
-:EIG00261: 0.6193364 0.6241728 0.6264898 0.6264898 0.6307660
-:EIG00266: 0.6312052 0.6312052 0.6325365 0.6358310 0.6358310
-:EIG00271: 0.6462460 0.6473675 0.6473675 0.6507986 0.6507986
-:EIG00276: 0.6510859 0.6522329 0.6522329 0.6664154 0.6746949
-:EIG00281: 0.6746949 0.6750980 0.6750980 0.6755836 0.6757789
-:EIG00286: 0.6818790 0.6870595 0.6870595 0.6882105 0.6882105
-:EIG00291: 0.6890402 0.6895776 0.6895776 0.6921090 0.6935054
-:EIG00296: 0.6935054 0.6956905 0.7000758 0.7002151 0.7007704
-
-:EIG00301: 0.7012337 0.7012337 0.7022377 0.7022377 0.7060439
-:EIG00306: 0.7122995 0.7132530 0.7132530 0.7144014 0.7144014
-:EIG00311: 0.7144272 0.7173506 0.7173506 0.7176408 0.7181365
-:EIG00316: 0.7181365 0.7185398 0.7185398 0.7246552 0.7669771
-:EIG00321: 0.7676792 0.7676792 0.7685059 0.7690306 0.7690306
-:EIG00326: 0.7747832 0.7750899 0.7768542 0.7768542 0.7781387
-:EIG00331: 0.7781387 0.7785031 0.7846732 0.7869214 0.7876650
-:EIG00336: 0.7876650 0.7876901 0.7876901 0.7885693 0.7885693
-:EIG00341: 0.7888620 0.7893409 0.7894356 0.7894356 0.7998077
-:EIG00346: 0.8076305 0.8081666 0.8081666 0.8086418 0.8086418
-
-:EIG00351: 0.8097084 0.8097385 0.8097385 0.8101320 0.8113786
-:EIG00356: 0.8113786 0.8145950 0.8145950 0.8365707 0.8549788
-:EIG00361: 0.8588216 0.8588216 0.8625906 0.8625906 0.8631834
-:EIG00366: 0.8633626 0.8634011 0.8634011 0.8650393 0.8650393
-:EIG00371: 0.8691075 0.8691075 0.8694004 0.8719324 0.8758281
-:EIG00376: 0.8758281 0.8768110 0.8768110 0.8778476 0.8778874
-:EIG00381: 0.8782648 0.8800670 0.8805309 0.8805309 0.8822006
-:EIG00386: 0.8825413 0.8825413 0.9019691 0.9019691 0.9027175
-:EIG00391: 0.9027175 0.9030217 0.9030217 0.9035487 0.9038356
-:EIG00396: 0.9046289 0.9052037 0.9052037 0.9071254 0.9076635
-
-:EIG00401: 0.9086862 0.9086862 0.9109264 0.9109264 0.9114413
-:EIG00406: 0.9208778 0.9208778 0.9223107 0.9276025 0.9276025
-:EIG00411: 0.9283068 0.9290749 0.9290749 0.9512774 0.9574906
-:EIG00416: 0.9574906 0.9582833 0.9583347 0.9587137 0.9587137
-:EIG00421: 0.9603907 0.9603907 0.9630737 0.9698915 0.9698915
-:EIG00426: 0.9800816 0.9803546 0.9803546 0.9808131 0.9831950
-:EIG00431: 0.9831950 0.9936071 0.9953338 0.9963028 0.9963028
-:EIG00436: 0.9963392 0.9974560 0.9974560 0.9978789 0.9994642
-:EIG00441: 0.9994642 1.0017088 1.0017088 1.0039067 1.0113916
-:EIG00446: 1.0113916 1.0115478 1.0134034 1.0134034 1.0163026
-
-:EIG00451: 1.0220681 1.0220681 1.0240119 1.0269082 1.0325958
-:EIG00456: 1.0325958 1.0331580 1.0331580 1.0351296 1.0351296
-:EIG00461: 1.0354845 1.0368995 1.0372071 1.0410856 1.0410856
-:EIG00466: 1.0465068 1.0465068 1.0496666 1.0579359 1.0609887
-:EIG00471: 1.0611657 1.0611657 1.0623323 1.0623323 1.0643083
-:EIG00476: 1.0643497 1.0643497 1.0712956 1.0712956 1.0803832
-:EIG00481: 1.0975421 1.1297702 1.1298231 1.1298231 1.1339706
-:EIG00486: 1.1339706 1.1493099 1.1526656 1.1526656 1.1557763
-:EIG00491: 1.1562885 1.1562885 1.1573048 1.1584744 1.1584744
-:EIG00496: 1.1594234 1.1594234 1.1663293 1.1755142 1.1821163
-
-:EIG00501: 1.1840630 1.1840630 1.1846041 1.1848994 1.1848994
-:EIG00506: 1.1886838 1.1937178 1.1996843 1.1996843 1.2015411
-:EIG00511: 1.2039648 1.2039648 1.2081384 1.2081384 1.2093107
-:EIG00516: 1.2093107 1.2094002 1.2119309 1.2123518 1.2132099
-:EIG00521: 1.2132099 1.2146715 1.2146888 1.2146888 1.2150958
-:EIG00526: 1.2150958 1.2165323 1.2165323 1.2184291 1.2231700
-:EIG00531: 1.2231700 1.2237126 1.2239256 1.2272834 1.2273314
-:EIG00536: 1.2273314 1.2286046 1.2286046 1.2310612 1.2378503
-:EIG00541: 1.2378503 1.2391683 1.2402257 1.2404199 1.2404199
-:EIG00546: 1.2404433 1.2410712 1.2410712 1.2412298 1.2412298
-
-:EIG00551: 1.2416534 1.2432175 1.2433812 1.2433812 1.2508578
-:EIG00556: 1.2508578 1.2545144 1.2588816 1.2714038 1.2714038
-:EIG00561: 1.2729882 1.2739479 1.2739479 1.2775153 1.2779580
-:EIG00566: 1.2779580 1.2799081 1.2807265 1.2807265 1.2820575
-:EIG00571: 1.2949647 1.2956948 1.2975555 1.2975555 1.2998754
-:EIG00576: 1.2998754 1.3016521 1.3016521 1.3036689 1.3155024
-:EIG00581: 1.3159746 1.3159746 1.3170591 1.3197146 1.3197146
-:EIG00586: 1.3226263 1.3226263 1.3242229 1.3242229 1.3249165
-:EIG00591: 1.3263128 1.3270678 1.3270678 1.3311468 1.3341664
-:EIG00596: 1.3361478 1.3361478 1.3477578 1.3481878 1.3481977
-
-:EIG00601: 1.3481977 1.3488546 1.3488546 1.3496469 1.3496469
-:EIG00606: 1.3501372 1.3501372 1.3508529 1.3508529 1.3512573
-:EIG00611: 1.3584391 1.3584391 1.3589030 1.3607274 1.3622441
-:EIG00616: 1.3622441 1.3631903 1.3645870 1.3707485 1.3707485
-:EIG00621: 1.3710782 1.3720158 1.3720158 1.3731762 1.3731762
-:EIG00626: 1.3740487 1.3759147 1.3759147 1.3764462 1.3767520
-:EIG00631: 1.3783485 1.3783485 1.3792721 1.3818802 1.3819404
-:EIG00636: 1.3819404 1.3840004 1.3840004 1.3846467 1.3846911
-:EIG00641: 1.3846911 1.3848474 1.3848474 1.3850358 1.3904192
-:EIG00646: 1.3963791 1.3963791 1.3969617 1.4167082 1.4171444
-
-:EIG00651: 1.4171444 1.4173788 1.4200955 1.4264752 1.4264752
-:EIG00656: 1.4273997 1.4273997 1.4320733 1.4320733 1.4327211
-:EIG00661: 1.4346224 1.4346224 1.4351918 1.4351918 1.4357329
-:EIG00666: 1.4369733 1.4374079 1.4422108 1.4445020 1.4445020
-:EIG00671: 1.4473142 1.4509434 1.4509434 1.4515074 1.4515074
-:EIG00676: 1.4530480 1.4530480 1.4530552 1.4618750 1.4618750
-:EIG00681: 1.4629090 1.4650974 1.4696934 1.4696934 1.4719507
-:EIG00686: 1.4735270 1.4735270 1.4739480 1.4739480 1.4742045
-:EIG00691: 1.4754274 1.4800878 1.4800878 1.4806340 1.4900906
-:EIG00696: 1.4905154 1.4905154 1.4925044 1.4925044 1.4963079
-
-:EIG00701: 1.4963079 1.4964320 1.4984648 1.5022119 1.5022119
-:EIG00706: 1.5041729 1.5041729 1.5044775 1.5049676 1.5056490
-:EIG00711: 1.5056490 1.5066602 1.5066602 1.5067661 1.5071520
-:EIG00716: 1.5071520 1.5073042 1.5245287 1.5245287 1.5256969
-:EIG00721: 1.5262030 1.5262030 1.5262325 1.5277164 1.5277164
-:EIG00726: 1.5300985 1.5416286 1.5416286 1.5426466 1.5473213
-:EIG00731: 1.5550572 1.5550572 1.5552907 1.5566925 1.5566925
-:EIG00736: 1.5580924 1.5592278 1.5692762 1.5692762 1.5725553
-:EIG00741: 1.5725553 1.5748493 1.5748493 1.5761970 1.5769367
-:EIG00746: 1.5769367 1.5771215 1.5775975 1.5775975 1.5776401
-
-:EIG00751: 1.5819655 1.5829291 1.5845007 1.5845007 1.5845634
-:EIG00756: 1.5860654 1.5860654 1.5886692 1.5965298 1.6006338
-:EIG00761: 1.6006338 1.6037985 1.6037985 1.6039911 1.6051426
-:EIG00766: 1.6051426 1.6051743 1.6066287 1.6091006 1.6091006
-:EIG00771: 1.6098327 1.6098327 1.6106783 1.6166812 1.6182969
-:EIG00776: 1.6182969 1.6292373 1.6348835 1.6348835 1.6393430
-:EIG00781: 1.6393430 1.6400211 1.6400367 1.6423119 1.6423119
-:EIG00786: 1.6482008 1.6482008 1.6483038 1.6490868 1.6505374
-:EIG00791: 1.6505374 1.6512455 1.6515612 1.6515612 1.6527729
-:EIG00796: 1.6532828 1.6532828 1.6538766 1.6538766 1.6552315
-
-:EIG00801: 1.6590680 1.6599937 1.6599937 1.6614456 1.6614456
-:EIG00806: 1.6623270 1.6626232 1.6626232 1.6630353 1.6640254
-:EIG00811: 1.6640254 1.6647580 1.6647885 1.6647885 1.6679503
-:EIG00816: 1.6718869 1.6767560 1.6767560 1.6790449 1.6924067
-:EIG00821: 1.6966206 1.6976947 1.6976947 1.6978750 1.6978750
-:EIG00826: 1.6991397 1.6991397 1.7017414 1.7017414 1.7033013
-:EIG00831: 1.7047356 1.7240945 1.7255329 1.7255329 1.7259031
-:EIG00836: 1.7259031 1.7297663 1.7388203 1.7555235 1.7555257
-:EIG00841: 1.7555257 1.7562309 1.7562309 1.7578764 1.7578764
-:EIG00846: 1.7581631 1.7595531 1.7595531 1.7605778 1.7605778
-
-:EIG00851: 1.7609636 1.7636361 1.7686333 1.7686333 1.7706910
-:EIG00856: 1.7716295 1.7716295 1.7745436 1.7759635 1.7759635
-:EIG00861: 1.7809120 1.7862218 1.7866625 1.7869830 1.7869830
-:EIG00866: 1.7870037 1.7870037 1.7880433 1.7887741 1.7887741
-:EIG00871: 1.7889567 1.7889567 1.7890394 1.7903553 1.7903553
-:EIG00876: 1.7942714 1.7942714 1.7952573 1.7952573 1.7966045
-:EIG00881: 1.7973673 1.8008499 1.8015126 1.8015126 1.8074958
-:EIG00886: 1.8120184 1.8288939 1.8289261 1.8289261 1.8296578
-:EIG00891: 1.8296578 1.8331587 1.8372152 1.8372152 1.8378606
-:EIG00896: 1.8392761 1.8392761 1.8448251 1.8448251 1.8454912
-
-:EIG00901: 1.8490811 1.8527408 1.8527408 1.8584487 1.8623767
-:EIG00906: 1.8623767 1.8681940 1.8681940 1.8709640 1.8716254
-:EIG00911: 1.8716530 1.8716530 1.8727678 1.8727678 1.8814844
-:EIG00916: 1.8866671 1.8866671 1.8893691 1.8895163 1.8895163
-:EIG00921: 1.8935152 1.8960466 1.8960466 1.9015982 1.9015982
-:EIG00926: 1.9029952 1.9036743 1.9036743 1.9037918 1.9040475
-:EIG00931: 1.9040475 1.9052576 1.9065605 1.9107575 1.9111205
-:EIG00936: 1.9111205 1.9215664 1.9215664 1.9241465 1.9249939
-:EIG00941: 1.9251036 1.9251036 1.9256149 1.9256149 1.9280139
-:EIG00946: 1.9280139 1.9286150 1.9312631 1.9395436 1.9395436
-
-:EIG00951: 1.9395891 1.9409481 1.9409481 1.9445684 1.9445684
-:EIG00956: 1.9459728 1.9472220 1.9472220 1.9474115 1.9488911
-:EIG00961: 1.9527563 1.9527563 1.9535963 1.9537211 1.9537211
-:EIG00966: 1.9561120 1.9561239 1.9561239 1.9573551 1.9576381
-:EIG00971: 1.9577452 1.9577452 1.9606832 1.9623595 1.9635768
-:EIG00976: 1.9635768 1.9653984 1.9657874 1.9657874 1.9677853
-:EIG00981: 1.9681717 1.9681717 1.9695506 1.9700893 1.9700893
-:EIG00986: 1.9705691 1.9711167 1.9711167 1.9741419 1.9741419
-:EIG00991: 1.9746052 1.9746052 1.9764975 1.9764975 1.9766703
-:EIG00996: 1.9813908 1.9817971 1.9888567 1.9888567 1.9920642
-
-:EIG01001: 1.9962156 1.9962156 1.9978690 1.9978690 2.0090358
-:EIG01006: 2.0090358 2.0091366 2.0094250 2.0181973 2.0216792
-:EIG01011: 2.0216792 2.0221597 2.0223750 2.0230966 2.0230966
-:EIG01016: 2.0235522 2.0246263 2.0246263 2.0263201 2.0263201
-:EIG01021: 2.0350002 2.0452158 2.0452158 2.0466383 2.0476057
-:EIG01026: 2.0477161 2.0477161 2.0481194 2.0486408 2.0487015
-:EIG01031: 2.0487015 2.0507418 2.0507418 2.0515509 2.0530172
-:EIG01036: 2.0530172 2.0545421 2.0545421 2.0587856 2.0587856
-:EIG01041: 2.0588477 2.0612024 2.0612938 2.0612938 2.0624282
-:EIG01046: 2.0624282 2.0644102 2.0649572 2.0649572 2.0649754
-
-:EIG01051: 2.0715236 2.0724264 2.0724264 2.0739367 2.0742259
-:EIG01056: 2.0742259 2.0921084 2.0934869 2.0934869 2.0969327
-:EIG01061: 2.0993579 2.0993579 2.1066408 2.1085607 2.1085607
-:EIG01066: 2.1093440 2.1102096 2.1102096 2.1103577 2.1111258
-:EIG01071: 2.1117105 2.1117105 2.1158271 2.1158271 2.1165725
-:EIG01076: 2.1170741 2.1170741 2.1174525 2.1174525 2.1180995
-:EIG01081: 2.1213850 2.1218481 2.1218481 2.1228720 2.1228720
-:EIG01086: 2.1231584 2.1276790 2.1400398 2.1400398 2.1504003
-:EIG01091: 2.1504003 2.1509835 2.1518360 2.1518360 2.1535785
-:EIG01096: 2.1538428 2.1539166 2.1568203 2.1568203 2.1589291
-
-:EIG01101: 2.1589291 2.1597174 2.1620457 2.1620457 2.1626929
-:EIG01106: 2.1626929 2.1628785 2.1632163 2.1632163 2.1634660
-:EIG01111: 2.1636964 2.1650491 2.1650491 2.1655021 2.1655021
-:EIG01116: 2.1698075 2.1701881 2.1703655 2.1703655 2.1705113
-:EIG01121: 2.1722790 2.1722790 2.1757162 2.1763250 2.1763250
-:EIG01126: 2.1820600 2.1840561 2.1840561 2.1845614 2.1856315
-:EIG01131: 2.1857962 2.1863399 2.1863399 2.1864055 2.1864055
-:EIG01136: 2.1871416 2.1871416 2.1877550 2.1877550 2.1902995
-:EIG01141: 2.1909413 2.1930035 2.1930035 2.1980947 2.1999650
-:EIG01146: 2.2003392 2.2003392 2.2018546 2.2018546 2.2023314
-
-:EIG01151: 2.2067929 2.2078767 2.2078767 2.2085588 2.2088675
-:EIG01156: 2.2088675 2.2088842 2.2088842 2.2099426 2.2099426
-:EIG01161: 2.2100818 2.2111349 2.2117665 2.2117665 2.2120287
-:EIG01166: 2.2126634 2.2137172 2.2137172 2.2149624 2.2167226
-:EIG01171: 2.2167386 2.2167386 2.2182998 2.2182998 2.2199759
-:EIG01176: 2.2202961 2.2202961 2.2206796 2.2206796 2.2211017
-:EIG01181: 2.2216052 2.2216052 2.2223427 2.2223427 2.2231892
-:EIG01186: 2.2247208 2.2252842 2.2252842 2.2286747 2.2307363
-:EIG01191: 2.2431741 2.2432976 2.2432976 2.2433775 2.2433775
-:EIG01196: 2.2446878 2.2447952 2.2447952 2.2488425 2.2488425
-
-:EIG01201: 2.2494799 2.2526350 2.2526350 2.2543165 2.2557309
-:EIG01206: 2.2557309 2.2565941 2.2576840 2.2602552 2.2602552
-:EIG01211: 2.2717439 2.2717439 2.2722535 2.2738840 2.2738840
-:EIG01216: 2.2748604 2.2928114 2.3050083 2.3050083 2.3063937
-:EIG01221: 2.3103187 2.3103187 2.3369082 2.3410516 2.3410516
-:EIG01226: 2.3436531 2.3436531 2.3443564 2.3464337 2.3483953
-:EIG01231: 2.3489592 2.3489592 2.3509014 2.3510590 2.3510590
-:EIG01236: 2.3547706 2.3560250 2.3560250 2.3566490 2.3566490
-:EIG01241: 2.3608042 2.3788536 2.3788536 2.3792474 2.3810162
-:EIG01246: 2.3810162 2.3866398 2.3947384 2.3947540 2.3947540
-
-:EIG01251: 2.3955015 2.3955015 2.3969260 2.3969260 2.3978531
-:EIG01256: 2.3984374 2.3984387 2.3992100 2.3992100 2.3995957
-:EIG01261: 2.3996541 2.3996541 2.4020651 2.4020651 2.4045805
-:EIG01266: 2.4045805 2.4098210 2.4098210 2.4100310 2.4127656
-:EIG01271: 2.4129314 2.4129314 2.4132962 2.4135177 2.4135177
-:EIG01276: 2.4143628 2.4160836 2.4160836 2.4163799 2.4177327
-:EIG01281: 2.4178805 2.4178805 2.4186388 2.4186388 2.4198372
-:EIG01286: 2.4198372 2.4203440 2.4207817 2.4207817 2.4215617
-:EIG01291: 2.4215617 2.4231372 2.4244101 2.4277629 2.4277629
-:EIG01296: 2.4316153 2.4360180 2.4399131 2.4403304 2.4403304
-
-:EIG01301: 2.4408621 2.4422632 2.4422632 2.4424390 2.4424390
-:EIG01306: 2.4430604 2.4430604 2.4447352 2.4510137 2.4510137
-:EIG01311: 2.4520667 2.4521356 2.4521356 2.4541687 2.4557869
-:EIG01316: 2.4557869 2.4605890 2.4619981 2.4620320 2.4620320
-:EIG01321: 2.4672098 2.4679287 2.4679287 2.4689829 2.4689829
-:EIG01326: 2.4696730 2.4713109 2.4713109 2.4725273 2.4729692
-:EIG01331: 2.4729692 2.4752222 2.4752222 2.4780396 2.4804803
-:EIG01336: 2.4830588 2.4830588 2.4838888 2.4889291 2.4906444
-:EIG01341: 2.4906444 2.4912032 2.4912032 2.4971379
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454887 -0.398941 2.00000000
-:BAN00090: 90 -0.437557 -0.396884 2.00000000
-:BAN00091: 91 -0.433544 -0.390946 2.00000000
-:BAN00092: 92 -0.395726 -0.369699 2.00000000
-:BAN00093: 93 -0.383147 -0.307569 2.00000000
-:BAN00094: 94 -0.382630 -0.307569 2.00000000
-:BAN00095: 95 -0.375957 -0.307257 2.00000000
-:BAN00096: 96 -0.340190 -0.299902 2.00000000
-:BAN00097: 97 -0.305812 -0.268424 2.00000000
-:BAN00098: 98 -0.221732 -0.204580 1.89906825
-:BAN00099: 99 -0.205091 -0.193333 0.10093175
-:BAN00100: 100 -0.197508 -0.193333 0.00000000
-:BAN00101: 101 -0.156401 -0.100087 0.00000000
-:BAN00102: 102 -0.099438 -0.071650 0.00000000
-:BAN00103: 103 -0.098581 -0.058626 0.00000000
-:BAN00104: 104 -0.090778 -0.043054 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050474123
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.816221
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1372 0.0207 0.0030 0.3773 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6548 -1.1787 1.1372 -0.6464 0.0207 -0.8170 0.0030 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18518 -5.24978 5.06458 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.969032
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2803 1.2886 -0.7363 0.0302 -0.7466 0.0043 -0.8345
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52690 -0.52652 -2.53492 4.06181 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970774
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2757 1.2905 -0.7285 0.0300 -0.7638 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44025 -0.12037 -2.64112 4.08140 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981087
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0305 -0.7557 0.0042 -0.8502
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20846 -0.19391 -2.29671 4.50517 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982122
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3015 -0.7218 0.0307 -0.7569 0.0042 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.42015 -2.11276 -2.30739 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993849
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2664 1.3123 -0.7126 0.0309 -0.7649 0.0043 -0.8539
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75641 -1.46790 -2.28852 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987620
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3437 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3058 -0.7277 0.0309 -0.7620 0.0043 -0.8511
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60870 -2.31257 -2.29613 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982334
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3004 -0.7184 0.0309 -0.7431 0.0043 -0.8408
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72017 -2.28923 -2.43094 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984324
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3036 -0.7212 0.0307 -0.7571 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45232 -2.29254 -2.15978 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983944
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3028 -0.7223 0.0308 -0.7541 0.0043 -0.8490
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62139 -2.30591 -2.31547 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982943
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3012 -0.7154 0.0308 -0.7416 0.0043 -0.8396
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70393 -2.31816 -2.38577 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986329
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3057 -0.7148 0.0307 -0.7524 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19130 -0.05257 -2.21574 4.40702 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988199
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3091 -0.7054 0.0307 -0.7478 0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE 13 = 4.180439 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.879981596
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.927019451 0.000000000 0.000000000 162.927019451
-
-:1S 001: 1S -19.801381214 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.180949402 2.283008852 21.057551808 0.000000000
-
-:1S 002: 1S -19.739666672 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.464808141 -35.216610918 -4.188428340 0.000000000
-
-:1S 003: 1S -19.734662249 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.689548519 -0.959904871 13.655853005 0.000000000
-
-:1S 004: 1S -19.721546220 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.152093065 0.000000000 0.000000000 -5.152093065
-
-:1S 005: 1S -19.719936107 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.615168823 0.000000000 0.000000000 -13.615168823
-
-:1S 006: 1S -19.705252120 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.350580559 0.000000000 0.000000000 1.350580559
-
-:1S 007: 1S -19.720627159 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.294774937 0.000000000 0.000000000 6.294774937
-
-:1S 008: 1S -19.714725639 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.554471635 0.000000000 0.000000000 -6.554471635
-
-:1S 009: 1S -19.718077352 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.349703882 0.000000000 0.000000000 -0.349703882
-
-:1S 010: 1S -19.718106041 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.473368742 0.000000000 0.000000000 -4.473368742
-
-:1S 011: 1S -19.711766987 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.282037846 -3.255379117 -4.159619047 0.000000000
-
-:1S 012: 1S -19.710603391 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700894870 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.755417 0.000000 122.811039 127.566457
-:RTO002: 2 4.608923 0.000000 122.765173 127.374096
-:RTO003: 3 4.608299 0.000000 122.763689 127.371987
-:RTO004: 4 4.606801 0.000000 122.759041 127.365842
-:RTO005: 5 4.605029 0.000000 122.758792 127.363822
-:RTO006: 6 4.605772 0.000000 122.752309 127.358081
-:RTO007: 7 4.610156 0.000000 122.755726 127.365882
-:RTO008: 8 4.610607 0.000000 122.758563 127.369170
-:RTO009: 9 4.604163 0.000000 122.757794 127.361957
-:RTO010: 10 4.607983 0.000000 122.757658 127.365641
-:RTO011: 11 4.610070 0.000000 122.758174 127.368245
-:RTO012: 12 4.601883 0.000000 122.756915 127.358798
-:RTO013: 13 4.590490 0.000000 122.756827 127.347317
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4283794
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8159801
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687876
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705289
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808427
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9818751
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9936017
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873731
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820869
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9840786
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836991
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826980
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9860835
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9879526
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4335056
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217317
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693059
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704460
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808138
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813071
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928203
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872423
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819431
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834340
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835653
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825619
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853822
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869897
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069222
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006168
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001705
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000606
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0006852
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009402
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001539
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001670
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007719
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001560
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001579
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008388
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011515
-
-:DIS : CHARGE DISTANCE ( 0.0069222 for atom 1 spin 1) 0.0008395
-:BIG check (qbig,qrms,qtot) 0.231D-02 0.127D-02 0.839D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 33 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70133 DISTAN 1.053E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.587E-02 %
- Step History
- 1 1.6190E-01 1.0156E+00 4.6710E-03 1.0000E+00
- 2 1.6037E-01 9.8235E-01 3.2835E-03 1.0000E+00
- 3 1.6102E-01 1.0266E+00 6.6489E-03 1.0000E+00
- 4 1.5918E-01 1.0212E+00 7.5416E-03 1.0000E+00
- 5 1.5665E-01 9.5541E-01 3.6540E-03 1.0000E+00
- 6 1.5893E-01 1.0158E+00 2.8340E-03 1.0000E+00
- 7 1.5876E-01 9.9302E-01 1.7815E-03 1.0000E+00
- 8 1.5926E-01 9.9302E-01 1.4579E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 25
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 6.051244E-01 0.000000E+00 3.938082E-03 7.991990E+00 8.604357E+00 0.000000E+00
- 2 1.778159E-03 0.000000E+00 8.587619E-03 6.564347E-03 4.748888E-03 0.000000E+00
- 3 1.743414E-04 0.000000E+00 3.311555E-03 1.443044E-03 -2.029106E-03 0.000000E+00
- 4 1.345748E-06 0.000000E+00 2.871154E-01 1.783200E-06 2.385728E-06 0.000000E+00
- 5 9.938800E-08 0.000000E+00 2.856050E-01 2.762320E-07 -1.270180E-06 0.000000E+00
- 6 -1.622207E-09 2.809488E-09 3.556757E-03 6.684529E-08 1.757850E-07 0.000000E+00
- 7 -1.622207E-09 -2.809488E-09 8.552892E-03 3.533574E-08 5.062681E-09 0.000000E+00
- 8 1.681767E-08 0.000000E+00 6.411090E-03 3.266960E-09 7.512559E-08 0.000000E+00
-
-:INFO : <Y>/<S> 0.588D+01 0.132D+02
-:INFO : Ratio Explained 2.262E-07
-Expected diagonalization 2.5000E-04 2.5000E-04
-:INFO : Singular value 8.661E+00 Weight 1.000E+00 Projections 1.160E-02 -2.412E-02
-:INFO : Singular value 4.768E-03 Weight 9.973E-01 Projections 1.144E-02 6.054E-03
-:INFO : Singular value 2.017E-03 Weight 9.849E-01 Projections 1.192E-02 1.434E-02
-:INFO : Singular value 2.981E-06 Weight 1.422E-04 Projections -2.621E-04 9.266E-06
-:INFO : Singular value 1.106E-06 Weight 1.956E-05 Projections 2.184E-03 -1.659E-06
-:INFO : Singular value 1.826E-07 Weight 5.332E-07 Projections 1.137E-02 1.415E-07
-:INFO : Singular value 6.623E-08 Weight 7.018E-08 Projections 1.192E-02 1.451E-08
-:INFO : Singular value 5.061E-09 Weight 4.098E-10 Projections 1.186E-02 -7.175E-11
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 179.74 1.643E+01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 178.36 1.606E+01
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.163D+00 0.200D+00 0.722D+02 0.163D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 0.955 PRED 0.001 NEXT 0.002 COND 1.08E+00
-:INFOA : Angle MSEC to MSR1 Full 160.64
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.295E-04 |PRATT|= 4.820E-02 ANGLE= 149.4 DEGREES
-:DIRQ : |MSR1|= 1.341E-04 |PRATT|= 4.821E-02 ANGLE= 147.3 DEGREES
-:DIR : |MSR1|= 1.864E-04 |PRATT|= 6.818E-02 ANGLE= 148.3 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.163 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4334947
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217364
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693068
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704461
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808139
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813068
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928189
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872423
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819432
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834332
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835654
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825624
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853816
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869891
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707421
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.602 0.000 0.000 -25.602 partial forces
-:FOR002: 2.ATOM 50.678 -50.482 4.450 0.000 partial forces
-:FOR003: 3.ATOM 10.759 -0.002 10.759 0.000 partial forces
-:FOR004: 4.ATOM 6.468 -5.347 -3.639 0.000 partial forces
-:FOR005: 5.ATOM 4.004 0.000 0.000 4.004 partial forces
-:FOR006: 6.ATOM 34.491 0.000 0.000 34.491 partial forces
-:FOR007: 7.ATOM 2.678 0.000 0.000 -2.678 partial forces
-:FOR008: 8.ATOM 9.028 0.000 0.000 -9.028 partial forces
-:FOR009: 9.ATOM 4.808 0.000 0.000 4.808 partial forces
-:FOR010: 10.ATOM 0.710 0.000 0.000 0.710 partial forces
-:FOR011: 11.ATOM 1.823 0.000 0.000 1.823 partial forces
-:FOR012: 12.ATOM 3.338 1.856 2.775 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.801 22.172 0.000 partial forces
-:FCA002: 2.ATOM -50.482 4.450 0.000 partial forces
-:FCA003: 3.ATOM -0.002 10.759 0.000 partial forces
-:FCA004: 4.ATOM -5.347 -3.639 0.000 partial forces
-:FCA005: 5.ATOM 2.002 3.468 0.000 partial forces
-:FCA006: 6.ATOM 17.245 29.870 0.000 partial forces
-:FCA007: 7.ATOM -2.678 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.514 -7.818 0.000 partial forces
-:FCA009: 9.ATOM 4.808 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.355 0.615 0.000 partial forces
-:FCA011: 11.ATOM 1.823 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.856 2.775 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.781283271 14.781283271 0.000000000 partial forces
-:FGL002: 2.ATOM -58.291478576 -24.696130461 0.000000000 partial forces
-:FGL003: 3.ATOM -0.002705162 10.758126862 0.000000000 partial forces
-:FGL004: 4.ATOM -6.173836975 -6.725878439 0.000000000 partial forces
-:FGL005: 5.ATOM 2.311775645 4.623551289 0.000000000 partial forces
-:FGL006: 6.ATOM 19.913284436 39.826568872 0.000000000 partial forces
-:FGL007: 7.ATOM -3.092159220 -1.546079610 0.000000000 partial forces
-:FGL008: 8.ATOM -5.212289210 -10.424578419 0.000000000 partial forces
-:FGL009: 9.ATOM 5.552142293 2.776071146 0.000000000 partial forces
-:FGL010: 10.ATOM 0.410078374 0.820156748 0.000000000 partial forces
-:FGL011: 11.ATOM 2.104616795 1.052308398 0.000000000 partial forces
-:FGL012: 12.ATOM 2.142609222 3.846019311 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE035: 35. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11496E+01
-:EFG001: EFG = 4.75450 *10**21 V / m**2
- V20 TOT/SRF= 4.11751 0.19334
- V22 TOT/SRF= 1.25789 -1.00277
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11936 0.00000 0.00000 -1.11936 0.00000 0.00000
- 0.00000 -3.63513 0.00000 0.00000 -3.63513 0.00000
- 0.00000 0.00000 4.75450 0.00000 0.00000 4.75450
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52914
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22326 *10**21 V / m**2
- V20 TOT/SRF= 1.92540 -1.05259
- V22 TOT/SRF= 0.36909 -0.09771
- V22M TOT/SRF= -0.54379 -0.04463
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74254 -0.54379 0.00000 -0.45441 0.00000 0.00000
- -0.54379 -1.48072 0.00000 0.00000 -1.76885 0.00000
- 0.00000 0.00000 2.22326 0.00000 0.00000 2.22326
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5299 0.0000
- -0.5299 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59122
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31171 *10**21 V / m**2
- V20 TOT/SRF= 2.00200 -1.00566
- V22 TOT/SRF= 0.54300 -0.00452
- V22M TOT/SRF= -0.09182 0.02150
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61286 -0.09182 0.00000 -0.60515 0.00000 0.00000
- -0.09182 -1.69886 0.00000 0.00000 -1.70656 0.00000
- 0.00000 0.00000 2.31171 0.00000 0.00000 2.31171
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0840 0.0000
- -0.0840 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47645
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70009 *10**21 V / m**2
- V20 TOT/SRF= 2.33835 -0.99699
- V22 TOT/SRF= 0.03099 -0.01045
- V22M TOT/SRF= -0.18106 -0.00027
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31905 -0.18106 0.00000 -1.16635 0.00000 0.00000
- -0.18106 -1.38104 0.00000 0.00000 -1.53374 0.00000
- 0.00000 0.00000 2.70009 0.00000 0.00000 2.70009
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8434 0.0000
- -0.8434 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13607
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63528 *10**21 V / m**2
- V20 TOT/SRF= -1.21727 0.50199
- V22 TOT/SRF= 1.93249 -0.86201
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63528 0.00000 0.00000 2.63528 0.00000 0.00000
- 0.00000 -1.22970 0.00000 0.00000 -1.22970 0.00000
- 0.00000 0.00000 -1.40558 0.00000 0.00000 -1.40558
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06674
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90606 *10**21 V / m**2
- V20 TOT/SRF= -1.16103 0.53931
- V22 TOT/SRF= 1.23574 -0.95274
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90606 0.00000 0.00000 1.90606 0.00000 0.00000
- 0.00000 -0.56542 0.00000 0.00000 -0.56542 0.00000
- 0.00000 0.00000 -1.34064 0.00000 0.00000 -1.34064
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40671
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77917 *10**21 V / m**2
- V20 TOT/SRF= -1.21818 0.48676
- V22 TOT/SRF= 2.07585 -0.88582
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77917 0.00000 0.00000 2.77917 0.00000 0.00000
- 0.00000 -1.37254 0.00000 0.00000 -1.37254 0.00000
- 0.00000 0.00000 -1.40663 0.00000 0.00000 -1.40663
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01227
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91604 *10**21 V / m**2
- V20 TOT/SRF= -1.30523 0.50416
- V22 TOT/SRF= 2.16246 -0.84691
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91604 0.00000 0.00000 2.91604 0.00000 0.00000
- 0.00000 -1.40889 0.00000 0.00000 -1.40889 0.00000
- 0.00000 0.00000 -1.50715 0.00000 0.00000 -1.50715
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03370
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66406 *10**21 V / m**2
- V20 TOT/SRF= -1.09803 0.50143
- V22 TOT/SRF= 2.03011 -0.86346
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66406 0.00000 0.00000 2.66406 0.00000 0.00000
- 0.00000 -1.39616 0.00000 0.00000 -1.39616 0.00000
- 0.00000 0.00000 -1.26790 0.00000 0.00000 -1.26790
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04814
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81665 *10**21 V / m**2
- V20 TOT/SRF= -1.22267 0.49599
- V22 TOT/SRF= 2.11073 -0.85695
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81665 0.00000 0.00000 2.81665 0.00000 0.00000
- 0.00000 -1.40482 0.00000 0.00000 -1.40482 0.00000
- 0.00000 0.00000 -1.41182 0.00000 0.00000 -1.41182
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90257 *10**21 V / m**2
- V20 TOT/SRF= -1.29109 0.48537
- V22 TOT/SRF= 2.15716 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90257 0.00000 0.00000 2.90257 0.00000 0.00000
- 0.00000 -1.41174 0.00000 0.00000 -1.41174 0.00000
- 0.00000 0.00000 -1.49083 0.00000 0.00000 -1.49083
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02725
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61305 *10**21 V / m**2
- V20 TOT/SRF= 2.26296 -1.00627
- V22 TOT/SRF= 0.02295 0.01016
- V22M TOT/SRF= -0.04269 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28357 -0.04269 0.00000 -1.25806 0.00000 0.00000
- -0.04269 -1.32948 0.00000 0.00000 -1.35499 0.00000
- 0.00000 0.00000 2.61305 0.00000 0.00000 2.61305
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5977 0.0000
- -0.5977 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03710
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38555 *10**21 V / m**2
- V20 TOT/SRF= 2.06595 -1.02353
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19278 0.00000 0.00000 -1.19278 0.00000 0.00000
- 0.00000 -1.19278 0.00000 0.00000 -1.19278 0.00000
- 0.00000 0.00000 2.38555 0.00000 0.00000 2.38555
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.451908185 0.000000000 0.000000000 -188.451908185
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.311256893 -52.763753309 -16.592813983 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.242580763 35.202086823 14.943495801 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.839999884 -4.386979001 -17.292195092 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.154097740 0.000000000 0.000000000 9.154097740
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.097446639 0.000000000 0.000000000 48.097446639
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.027811693 0.000000000 0.000000000 -4.027811693
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.327477712 0.000000000 0.000000000 -15.327477712
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.362080119 0.000000000 0.000000000 11.362080119
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.058551695 0.000000000 0.000000000 1.058551695
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.293054194 0.000000000 0.000000000 6.293054194
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.611791003 5.108588720 6.932911767 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708191E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708191E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904311E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904311E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906999E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906999E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866845E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866845E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893981E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893981E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146290E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146290E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893022E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893022E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884276E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884276E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912282E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912282E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889906E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889906E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887288E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887288E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955199E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955199E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977252E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977252E-03
-:DEN : DENSITY INTEGRAL = -1608.20904961 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69368 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83345 -2.69368 -1.13976 v5,v5c,v5x -0.00909 0.12968 -0.13877
-:VZERY:v0,v0c,v0x -0.17551 0.00000 -0.17551 v5,v5c,v5x -0.17551 0.00000 -0.17551
-:VZERX:v0,v0c,v0x -0.27547 -0.08304 -0.19243 v5,v5c,v5x -0.12041 0.04148 -0.16188
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1790
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7050
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642712 -1.6011389 -1.6011389 -1.5965109 -1.5965109
-:EIG00006: -1.5955095 -1.5630355 -1.4624768 -1.4616498 -1.4616498
-:EIG00011: -1.4551523 -1.4551523 -1.4313788 -1.3947725 -1.3947725
-:EIG00016: -1.3932411 -1.3868091 -1.3868091 -1.3284075 -1.2344055
-:EIG00021: -1.2327832 -1.2327832 -1.2292252 -1.2292252 -1.1866051
-:EIG00026: -1.1573259 -1.1571041 -1.1571041 -1.1370886 -1.1370886
-:EIG00031: -1.0990459 -1.0580132 -1.0569466 -1.0569466 -1.0364520
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-:EIG01196: 2.2446901 2.2448054 2.2448054 2.2488707 2.2488707
-
-:EIG01201: 2.2496007 2.2526344 2.2526344 2.2543391 2.2557419
-:EIG01206: 2.2557419 2.2565962 2.2576793 2.2602800 2.2602800
-:EIG01211: 2.2717505 2.2717505 2.2722734 2.2738926 2.2738926
-:EIG01216: 2.2749097 2.2928782 2.3050005 2.3050005 2.3064430
-:EIG01221: 2.3103249 2.3103249 2.3369203 2.3410598 2.3410598
-:EIG01226: 2.3436517 2.3436517 2.3443484 2.3464466 2.3484198
-:EIG01231: 2.3489614 2.3489614 2.3509667 2.3510750 2.3510750
-:EIG01236: 2.3547399 2.3560106 2.3560106 2.3566263 2.3566263
-:EIG01241: 2.3608418 2.3788669 2.3788669 2.3792716 2.3810162
-:EIG01246: 2.3810162 2.3867013 2.3947127 2.3947696 2.3947696
-
-:EIG01251: 2.3954993 2.3954993 2.3969271 2.3969271 2.3980092
-:EIG01256: 2.3984448 2.3984635 2.3992027 2.3992027 2.3996107
-:EIG01261: 2.3996765 2.3996765 2.4020741 2.4020741 2.4045851
-:EIG01266: 2.4045851 2.4098552 2.4098552 2.4100332 2.4127674
-:EIG01271: 2.4129508 2.4129508 2.4132949 2.4135164 2.4135164
-:EIG01276: 2.4143555 2.4160868 2.4160868 2.4164450 2.4177456
-:EIG01281: 2.4178953 2.4178953 2.4186402 2.4186402 2.4198547
-:EIG01286: 2.4198547 2.4203421 2.4207956 2.4207956 2.4215747
-:EIG01291: 2.4215747 2.4231413 2.4244020 2.4277909 2.4277909
-:EIG01296: 2.4316899 2.4360247 2.4399374 2.4403386 2.4403386
-
-:EIG01301: 2.4409055 2.4422661 2.4422661 2.4424439 2.4424439
-:EIG01306: 2.4430877 2.4430877 2.4448317 2.4510174 2.4510174
-:EIG01311: 2.4520796 2.4521814 2.4521814 2.4541732 2.4558104
-:EIG01316: 2.4558104 2.4606121 2.4619939 2.4620382 2.4620382
-:EIG01321: 2.4672052 2.4679269 2.4679269 2.4689855 2.4689855
-:EIG01326: 2.4696712 2.4713140 2.4713140 2.4725368 2.4729616
-:EIG01331: 2.4729616 2.4752191 2.4752191 2.4780491 2.4804821
-:EIG01336: 2.4830579 2.4830579 2.4838903 2.4889339 2.4906453
-:EIG01341: 2.4906453 2.4912146 2.4912146 2.4971458
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454885 -0.398939 2.00000000
-:BAN00090: 90 -0.437555 -0.396882 2.00000000
-:BAN00091: 91 -0.433543 -0.390944 2.00000000
-:BAN00092: 92 -0.395723 -0.369698 2.00000000
-:BAN00093: 93 -0.383146 -0.307568 2.00000000
-:BAN00094: 94 -0.382628 -0.307568 2.00000000
-:BAN00095: 95 -0.375955 -0.307255 2.00000000
-:BAN00096: 96 -0.340189 -0.299900 2.00000000
-:BAN00097: 97 -0.305810 -0.268419 2.00000000
-:BAN00098: 98 -0.221728 -0.204577 1.89922345
-:BAN00099: 99 -0.205073 -0.193315 0.10077655
-:BAN00100: 100 -0.197491 -0.193315 0.00000000
-:BAN00101: 101 -0.156398 -0.100085 0.00000000
-:BAN00102: 102 -0.099436 -0.071648 0.00000000
-:BAN00103: 103 -0.098581 -0.058624 0.00000000
-:BAN00104: 104 -0.090775 -0.043054 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050299583
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.816174
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1371 0.0207 0.0030 0.3774 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6548 -1.1787 1.1371 -0.6464 0.0207 -0.8170 0.0030 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18507 -5.25042 5.06535 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.969031
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2803 1.2886 -0.7363 0.0302 -0.7466 0.0043 -0.8345
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52689 -0.52654 -2.53491 4.06180 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970778
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2757 1.2905 -0.7285 0.0300 -0.7638 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44022 -0.12037 -2.64108 4.08130 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981088
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0305 -0.7557 0.0042 -0.8502
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20846 -0.19389 -2.29670 4.50514 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982125
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3015 -0.7218 0.0307 -0.7569 0.0042 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.42003 -2.11270 -2.30733 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993854
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2664 1.3123 -0.7125 0.0309 -0.7649 0.0043 -0.8539
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75625 -1.46783 -2.28843 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987622
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3437 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3058 -0.7277 0.0309 -0.7620 0.0043 -0.8511
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60864 -2.31257 -2.29608 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982335
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3004 -0.7184 0.0309 -0.7431 0.0043 -0.8408
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72014 -2.28919 -2.43093 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984328
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3036 -0.7212 0.0307 -0.7571 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45212 -2.29243 -2.15970 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983946
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3028 -0.7223 0.0308 -0.7541 0.0043 -0.8490
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62137 -2.30590 -2.31544 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982944
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3012 -0.7154 0.0308 -0.7416 0.0043 -0.8396
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70385 -2.31812 -2.38571 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986337
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3057 -0.7148 0.0307 -0.7524 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19123 -0.05257 -2.21564 4.40687 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988207
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3091 -0.7054 0.0307 -0.7478 0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE 13 = 4.180173 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000001
-
-:SUM : SUM OF EIGENVALUES = -172.879615089
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.880030867 0.000000000 0.000000000 162.880030867
-
-:1S 001: 1S -19.801358445 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.172779661 2.286158472 21.048992328 0.000000000
-
-:1S 002: 1S -19.739657742 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.457372999 -35.209286858 -4.187053727 0.000000000
-
-:1S 003: 1S -19.734658363 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.687291591 -0.959271408 13.653635027 0.000000000
-
-:1S 004: 1S -19.721544263 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.150826415 0.000000000 0.000000000 -5.150826415
-
-:1S 005: 1S -19.719935313 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.610311561 0.000000000 0.000000000 -13.610311561
-
-:1S 006: 1S -19.705250325 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.350947986 0.000000000 0.000000000 1.350947986
-
-:1S 007: 1S -19.720624931 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.297665185 0.000000000 0.000000000 6.297665185
-
-:1S 008: 1S -19.714724299 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.553889853 0.000000000 0.000000000 -6.553889853
-
-:1S 009: 1S -19.718077814 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.349096070 0.000000000 0.000000000 -0.349096070
-
-:1S 010: 1S -19.718105053 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.472083748 0.000000000 0.000000000 -4.472083748
-
-:1S 011: 1S -19.711765805 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.280556067 -3.254187751 -4.158669794 0.000000000
-
-:1S 012: 1S -19.710603425 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700895466 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.755327 0.000000 122.811031 127.566358
-:RTO002: 2 4.608915 0.000000 122.765167 127.374082
-:RTO003: 3 4.608293 0.000000 122.763683 127.371976
-:RTO004: 4 4.606799 0.000000 122.759035 127.365834
-:RTO005: 5 4.605030 0.000000 122.758786 127.363816
-:RTO006: 6 4.605777 0.000000 122.752304 127.358081
-:RTO007: 7 4.610156 0.000000 122.755720 127.365877
-:RTO008: 8 4.610607 0.000000 122.758557 127.369164
-:RTO009: 9 4.604166 0.000000 122.757788 127.361954
-:RTO010: 10 4.607982 0.000000 122.757652 127.365634
-:RTO011: 11 4.610069 0.000000 122.758168 127.368237
-:RTO012: 12 4.601885 0.000000 122.756909 127.358795
-:RTO013: 13 4.590492 0.000000 122.756821 127.347314
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4284199
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8159332
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687845
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705303
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808429
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9818801
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9936082
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873750
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820883
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9840842
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9837001
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826986
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9860894
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9879596
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4334947
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217364
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693068
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704461
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808139
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813068
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928189
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872423
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819432
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834332
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835654
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825624
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853816
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869891
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069854
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006226
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001759
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000649
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0006920
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009499
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001564
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001688
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007797
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001573
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001583
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008465
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011606
-
-:DIS : CHARGE DISTANCE ( 0.0069854 for atom 1 spin 1) 0.0008482
-:BIG check (qbig,qrms,qtot) 0.233D-02 0.128D-02 0.848D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 34 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70134 DISTAN 1.061E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.617E-02 %
- Step History
- 1 1.6037E-01 9.8235E-01 3.2835E-03 1.0000E+00
- 2 1.6102E-01 1.0266E+00 6.6489E-03 1.0000E+00
- 3 1.5918E-01 1.0212E+00 7.5416E-03 1.0000E+00
- 4 1.5665E-01 9.5541E-01 3.6540E-03 1.0000E+00
- 5 1.5893E-01 1.0158E+00 2.8340E-03 1.0000E+00
- 6 1.5876E-01 9.9302E-01 1.7815E-03 1.0000E+00
- 7 1.5926E-01 9.5463E-01 1.4579E-03 1.0000E+00
- 8 1.6320E-01 9.5463E-01 2.0776E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 26
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 8.767065E-01 0.000000E+00 9.676949E-03 7.977386E+00 8.863432E+00 0.000000E+00
- 2 5.977737E-03 0.000000E+00 4.433819E-03 1.792936E-02 1.706345E-02 0.000000E+00
- 3 2.134951E-03 0.000000E+00 2.903686E-01 3.539550E-03 5.837075E-03 0.000000E+00
- 4 2.858928E-05 0.000000E+00 2.878052E-01 1.143729E-03 -1.483397E-03 0.000000E+00
- 5 2.999000E-07 0.000000E+00 4.677036E-03 8.752395E-07 -1.458887E-06 0.000000E+00
- 6 7.964328E-08 0.000000E+00 9.643346E-03 2.306379E-07 5.679082E-07 0.000000E+00
- 7 3.675917E-09 1.035603E-08 7.514696E-03 6.097391E-08 7.716913E-08 0.000000E+00
- 8 3.675917E-09 -1.035603E-08 2.707285E-01 1.635714E-08 8.793034E-08 0.000000E+00
-
-:INFO : <Y>/<S> 0.485D+01 0.910D+01
-:INFO : Ratio Explained 4.571E-07
-Expected diagonalization 1.1921E-07 2.5000E-04
-:INFO : Singular value 8.929E+00 Weight 1.000E+00 Projections 1.373E-02 -2.435E-02
-:INFO : Singular value 1.988E-02 Weight 9.998E-01 Projections 1.454E-02 -1.238E-02
-:INFO : Singular value 5.695E-03 Weight 9.981E-01 Projections 5.348E-04 -3.983E-03
-:INFO : Singular value 1.304E-03 Weight 9.646E-01 Projections 3.036E-03 1.618E-02
-:INFO : Singular value 1.597E-06 Weight 4.081E-05 Projections 1.367E-02 -4.049E-06
-:INFO : Singular value 5.784E-07 Weight 5.353E-06 Projections 1.463E-02 -1.794E-07
-:INFO : Singular value 1.028E-07 Weight 1.689E-07 Projections 1.455E-02 -5.356E-08
-:INFO : Singular value 5.884E-08 Weight 5.540E-08 Projections 1.201E-03 1.958E-08
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 179.42 6.454E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 177.62 8.030E+00
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.165D+00 0.200D+00 0.853D+02 0.165D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 1.008 PRED 0.002 NEXT 0.002 COND 1.12E+00
-:INFOA : Angle MSEC to MSR1 Full 160.87
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.750E-04 |PRATT|= 4.861E-02 ANGLE= 142.0 DEGREES
-:DIRQ : |MSR1|= 1.958E-04 |PRATT|= 4.861E-02 ANGLE= 141.5 DEGREES
-:DIR : |MSR1|= 2.626E-04 |PRATT|= 6.875E-02 ANGLE= 141.6 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.165 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4334172
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217429
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693096
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704472
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808156
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813072
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928195
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872440
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819452
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834334
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835673
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825630
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853821
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869890
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707306
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.572 0.000 0.000 -25.572 partial forces
-:FOR002: 2.ATOM 50.674 -50.478 4.456 0.000 partial forces
-:FOR003: 3.ATOM 10.756 -0.007 10.756 0.000 partial forces
-:FOR004: 4.ATOM 6.467 -5.346 -3.639 0.000 partial forces
-:FOR005: 5.ATOM 4.003 0.000 0.000 4.003 partial forces
-:FOR006: 6.ATOM 34.487 0.000 0.000 34.487 partial forces
-:FOR007: 7.ATOM 2.677 0.000 0.000 -2.677 partial forces
-:FOR008: 8.ATOM 9.030 0.000 0.000 -9.030 partial forces
-:FOR009: 9.ATOM 4.808 0.000 0.000 4.808 partial forces
-:FOR010: 10.ATOM 0.709 0.000 0.000 0.709 partial forces
-:FOR011: 11.ATOM 1.821 0.000 0.000 1.821 partial forces
-:FOR012: 12.ATOM 3.337 1.854 2.774 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.786 22.146 0.000 partial forces
-:FCA002: 2.ATOM -50.478 4.456 0.000 partial forces
-:FCA003: 3.ATOM -0.007 10.756 0.000 partial forces
-:FCA004: 4.ATOM -5.346 -3.639 0.000 partial forces
-:FCA005: 5.ATOM 2.002 3.467 0.000 partial forces
-:FCA006: 6.ATOM 17.244 29.867 0.000 partial forces
-:FCA007: 7.ATOM -2.677 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.515 -7.820 0.000 partial forces
-:FCA009: 9.ATOM 4.808 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.355 0.614 0.000 partial forces
-:FCA011: 11.ATOM 1.821 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.854 2.774 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.763930253 14.763930253 0.000000000 partial forces
-:FGL002: 2.ATOM -58.286505934 -24.687074622 0.000000000 partial forces
-:FGL003: 3.ATOM -0.008313884 10.752285132 0.000000000 partial forces
-:FGL004: 4.ATOM -6.173318226 -6.725219178 0.000000000 partial forces
-:FGL005: 5.ATOM 2.311289777 4.622579554 0.000000000 partial forces
-:FGL006: 6.ATOM 19.911156721 39.822313442 0.000000000 partial forces
-:FGL007: 7.ATOM -3.090975964 -1.545487982 0.000000000 partial forces
-:FGL008: 8.ATOM -5.213364693 -10.426729386 0.000000000 partial forces
-:FGL009: 9.ATOM 5.552019889 2.776009944 0.000000000 partial forces
-:FGL010: 10.ATOM 0.409604396 0.819208792 0.000000000 partial forces
-:FGL011: 11.ATOM 2.102675554 1.051337777 0.000000000 partial forces
-:FGL012: 12.ATOM 2.141277797 3.844880872 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE036: 36. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11496E+01
-:EFG001: EFG = 4.75330 *10**21 V / m**2
- V20 TOT/SRF= 4.11648 0.19325
- V22 TOT/SRF= 1.25803 -1.00273
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11862 0.00000 0.00000 -1.11862 0.00000 0.00000
- 0.00000 -3.63468 0.00000 0.00000 -3.63468 0.00000
- 0.00000 0.00000 4.75330 0.00000 0.00000 4.75330
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52933
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22339 *10**21 V / m**2
- V20 TOT/SRF= 1.92551 -1.05256
- V22 TOT/SRF= 0.36910 -0.09770
- V22M TOT/SRF= -0.54367 -0.04462
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74259 -0.54367 0.00000 -0.45457 0.00000 0.00000
- -0.54367 -1.48080 0.00000 0.00000 -1.76882 0.00000
- 0.00000 0.00000 2.22339 0.00000 0.00000 2.22339
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5298 0.0000
- -0.5298 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59110
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31187 *10**21 V / m**2
- V20 TOT/SRF= 2.00214 -1.00563
- V22 TOT/SRF= 0.54289 -0.00453
- V22M TOT/SRF= -0.09182 0.02150
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61305 -0.09182 0.00000 -0.60534 0.00000 0.00000
- -0.09182 -1.69882 0.00000 0.00000 -1.70653 0.00000
- 0.00000 0.00000 2.31187 0.00000 0.00000 2.31187
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0840 0.0000
- -0.0840 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47632
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70011 *10**21 V / m**2
- V20 TOT/SRF= 2.33837 -0.99698
- V22 TOT/SRF= 0.03101 -0.01045
- V22M TOT/SRF= -0.18103 -0.00027
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31905 -0.18103 0.00000 -1.16639 0.00000 0.00000
- -0.18103 -1.38106 0.00000 0.00000 -1.53372 0.00000
- 0.00000 0.00000 2.70011 0.00000 0.00000 2.70011
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8433 0.0000
- -0.8433 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13604
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63533 *10**21 V / m**2
- V20 TOT/SRF= -1.21729 0.50199
- V22 TOT/SRF= 1.93253 -0.86200
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63533 0.00000 0.00000 2.63533 0.00000 0.00000
- 0.00000 -1.22973 0.00000 0.00000 -1.22973 0.00000
- 0.00000 0.00000 -1.40560 0.00000 0.00000 -1.40560
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06673
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90625 *10**21 V / m**2
- V20 TOT/SRF= -1.16104 0.53931
- V22 TOT/SRF= 1.23592 -0.95271
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90625 0.00000 0.00000 1.90625 0.00000 0.00000
- 0.00000 -0.56559 0.00000 0.00000 -0.56559 0.00000
- 0.00000 0.00000 -1.34066 0.00000 0.00000 -1.34066
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40659
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77914 *10**21 V / m**2
- V20 TOT/SRF= -1.21815 0.48676
- V22 TOT/SRF= 2.07583 -0.88581
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77914 0.00000 0.00000 2.77914 0.00000 0.00000
- 0.00000 -1.37253 0.00000 0.00000 -1.37253 0.00000
- 0.00000 0.00000 -1.40660 0.00000 0.00000 -1.40660
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01226
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91601 *10**21 V / m**2
- V20 TOT/SRF= -1.30524 0.50416
- V22 TOT/SRF= 2.16243 -0.84691
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91601 0.00000 0.00000 2.91601 0.00000 0.00000
- 0.00000 -1.40885 0.00000 0.00000 -1.40885 0.00000
- 0.00000 0.00000 -1.50716 0.00000 0.00000 -1.50716
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03371
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66417 *10**21 V / m**2
- V20 TOT/SRF= -1.09810 0.50142
- V22 TOT/SRF= 2.03018 -0.86345
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66417 0.00000 0.00000 2.66417 0.00000 0.00000
- 0.00000 -1.39620 0.00000 0.00000 -1.39620 0.00000
- 0.00000 0.00000 -1.26797 0.00000 0.00000 -1.26797
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04813
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81661 *10**21 V / m**2
- V20 TOT/SRF= -1.22266 0.49599
- V22 TOT/SRF= 2.11071 -0.85695
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81661 0.00000 0.00000 2.81661 0.00000 0.00000
- 0.00000 -1.40480 0.00000 0.00000 -1.40480 0.00000
- 0.00000 0.00000 -1.41181 0.00000 0.00000 -1.41181
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00249
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90260 *10**21 V / m**2
- V20 TOT/SRF= -1.29110 0.48537
- V22 TOT/SRF= 2.15718 -0.85547
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90260 0.00000 0.00000 2.90260 0.00000 0.00000
- 0.00000 -1.41177 0.00000 0.00000 -1.41177 0.00000
- 0.00000 0.00000 -1.49083 0.00000 0.00000 -1.49083
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02724
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61307 *10**21 V / m**2
- V20 TOT/SRF= 2.26299 -1.00626
- V22 TOT/SRF= 0.02295 0.01016
- V22M TOT/SRF= -0.04268 0.00487
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28359 -0.04268 0.00000 -1.25808 0.00000 0.00000
- -0.04268 -1.32948 0.00000 0.00000 -1.35499 0.00000
- 0.00000 0.00000 2.61307 0.00000 0.00000 2.61307
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5977 0.0000
- -0.5977 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03709
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38568 *10**21 V / m**2
- V20 TOT/SRF= 2.06606 -1.02352
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19284 0.00000 0.00000 -1.19284 0.00000 0.00000
- 0.00000 -1.19284 0.00000 0.00000 -1.19284 0.00000
- 0.00000 0.00000 2.38568 0.00000 0.00000 2.38568
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.439991143 0.000000000 0.000000000 -188.439991143
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.295183957 -52.754576366 -16.568404912 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.230381782 35.188691179 14.943831647 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.833863488 -4.383910798 -17.286642619 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.147841022 0.000000000 0.000000000 9.147841022
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.096176807 0.000000000 0.000000000 48.096176807
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.032112140 0.000000000 0.000000000 -4.032112140
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.333567334 0.000000000 0.000000000 -15.333567334
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.359616437 0.000000000 0.000000000 11.359616437
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.064203502 0.000000000 0.000000000 1.064203502
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.292960316 0.000000000 0.000000000 6.292960316
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.613883470 5.108388300 6.935658397 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707739E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707739E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904362E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904362E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906957E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906957E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866837E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866837E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893972E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893972E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146275E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146275E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893032E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893032E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884309E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884309E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912363E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912363E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889903E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889903E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887362E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887362E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955210E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955210E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977305E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977305E-03
-:DEN : DENSITY INTEGRAL = -1608.20925979 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69368 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83343 -2.69368 -1.13975 v5,v5c,v5x -0.00896 0.12968 -0.13864
-:VZERY:v0,v0c,v0x -0.17553 0.00000 -0.17553 v5,v5c,v5x -0.17553 0.00000 -0.17553
-:VZERX:v0,v0c,v0x -0.27544 -0.08304 -0.19240 v5,v5c,v5x -0.12044 0.04148 -0.16192
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1790
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7050
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642714 -1.6011378 -1.6011378 -1.5965109 -1.5965109
-:EIG00006: -1.5955119 -1.5630319 -1.4624764 -1.4616492 -1.4616492
-:EIG00011: -1.4551514 -1.4551514 -1.4313797 -1.3947713 -1.3947713
-:EIG00016: -1.3932414 -1.3868081 -1.3868081 -1.3284045 -1.2344038
-:EIG00021: -1.2327835 -1.2327835 -1.2292236 -1.2292236 -1.1866049
-:EIG00026: -1.1573254 -1.1571035 -1.1571035 -1.1370879 -1.1370879
-:EIG00031: -1.0990446 -1.0580127 -1.0569456 -1.0569456 -1.0364503
-:EIG00036: -1.0364503 -0.9591545 -0.8804855 -0.8804855 -0.8804172
-:EIG00041: -0.8739355 -0.8739355 -0.8673637 -0.8658321 -0.8631900
-:EIG00046: -0.8631900 -0.8283123 -0.8283123 -0.7741820 -0.7624632
-
-:EIG00051: -0.7586945 -0.7568510 -0.7568510 -0.7294252 -0.7294252
-:EIG00056: -0.7132208 -0.6844054 -0.6844054 -0.6806260 -0.6806260
-:EIG00061: -0.6804133 -0.6698340 -0.6688439 -0.6688439 -0.6653744
-:EIG00066: -0.6653744 -0.6652934 -0.6650290 -0.6626058 -0.6626058
-:EIG00071: -0.6467328 -0.5840111 -0.5840111 -0.5426982 -0.5360896
-:EIG00076: -0.5360896 -0.5323440 -0.5256683 -0.5245091 -0.5245091
-:EIG00081: -0.5217582 -0.5217582 -0.5117254 -0.4979051 -0.4566836
-:EIG00086: -0.4566836 -0.4563138 -0.4548850 -0.4548850 -0.4335422
-:EIG00091: -0.4335422 -0.3957214 -0.3075683 -0.3075683 -0.3072544
-:EIG00096: -0.3058097 -0.3058097 -0.2210470 -0.1932977 -0.1932977
-
-:EIG00101: -0.1000850 -0.0985822 -0.0985822 -0.0907746 -0.0907746
-:EIG00106: -0.0374294 0.0420643 0.0420643 0.0468418 0.0489731
-:EIG00111: 0.0525085 0.0525085 0.1019574 0.1090032 0.1092700
-:EIG00116: 0.1410949 0.1411310 0.1411310 0.1441382 0.1441382
-:EIG00121: 0.1535194 0.1722745 0.1792911 0.1792911 0.1855675
-:EIG00126: 0.1855675 0.1886010 0.1976390 0.1984071 0.1984071
-:EIG00131: 0.2001728 0.2001728 0.2011944 0.2038347 0.2064066
-:EIG00136: 0.2064066 0.2067496 0.2067496 0.2086739 0.2133641
-:EIG00141: 0.2818788 0.2825007 0.2844895 0.2844895 0.2851167
-:EIG00146: 0.2851167 0.3068706 0.3077989 0.3077989 0.3099210
-
-:EIG00151: 0.3099210 0.3130320 0.3251640 0.3307927 0.3313948
-:EIG00156: 0.3313948 0.3332522 0.3332522 0.3383232 0.3393311
-:EIG00161: 0.3393311 0.3402046 0.3431169 0.3466056 0.3466056
-:EIG00166: 0.3669657 0.3869614 0.3893380 0.3893380 0.3894080
-:EIG00171: 0.3897412 0.3897412 0.3927254 0.3995318 0.3995318
-:EIG00176: 0.4007207 0.4007207 0.4010007 0.4023179 0.4059425
-:EIG00181: 0.4059425 0.4064951 0.4100352 0.4100352 0.4247989
-:EIG00186: 0.4263370 0.4263370 0.4281453 0.4281453 0.4285692
-:EIG00191: 0.4338590 0.4338590 0.4344353 0.4344353 0.4347512
-:EIG00196: 0.4389518 0.4419784 0.4501395 0.4501395 0.4618730
-
-:EIG00201: 0.4618730 0.4654835 0.4654835 0.4656193 0.4730606
-:EIG00206: 0.4730606 0.4738900 0.4738900 0.4739773 0.4744615
-:EIG00211: 0.4810118 0.4825168 0.4825168 0.4850210 0.4850210
-:EIG00216: 0.4875537 0.4876070 0.4876070 0.4880348 0.4880348
-:EIG00221: 0.4882250 0.4885044 0.4958284 0.4973184 0.4973184
-:EIG00226: 0.4988041 0.4988041 0.4990438 0.5005885 0.5005885
-:EIG00231: 0.5017895 0.5023200 0.5023200 0.5062099 0.5571586
-:EIG00236: 0.5692006 0.5713065 0.5713065 0.5713325 0.5720587
-:EIG00241: 0.5720587 0.5939397 0.5969269 0.5972647 0.5972647
-:EIG00246: 0.5987536 0.5987536 0.5996873 0.6014194 0.6014194
-
-:EIG00251: 0.6051847 0.6051847 0.6056515 0.6067235 0.6070663
-:EIG00256: 0.6184931 0.6184931 0.6191501 0.6193299 0.6193336
-:EIG00261: 0.6193336 0.6241637 0.6264953 0.6264953 0.6307652
-:EIG00266: 0.6312075 0.6312075 0.6325378 0.6358297 0.6358297
-:EIG00271: 0.6462186 0.6473704 0.6473704 0.6507872 0.6507872
-:EIG00276: 0.6510602 0.6522301 0.6522301 0.6664087 0.6746863
-:EIG00281: 0.6746863 0.6750808 0.6750808 0.6755125 0.6757768
-:EIG00286: 0.6818825 0.6870597 0.6870597 0.6882105 0.6882105
-:EIG00291: 0.6890401 0.6895801 0.6895801 0.6921097 0.6935050
-:EIG00296: 0.6935050 0.6956869 0.7000779 0.7002165 0.7007737
-
-:EIG00301: 0.7012331 0.7012331 0.7022394 0.7022394 0.7060387
-:EIG00306: 0.7122832 0.7132508 0.7132508 0.7144062 0.7144062
-:EIG00311: 0.7144229 0.7173515 0.7173515 0.7176337 0.7181422
-:EIG00316: 0.7181422 0.7185367 0.7185367 0.7246467 0.7669646
-:EIG00321: 0.7676614 0.7676614 0.7684723 0.7690179 0.7690179
-:EIG00326: 0.7747789 0.7750724 0.7768484 0.7768484 0.7781356
-:EIG00331: 0.7781356 0.7785041 0.7845972 0.7869179 0.7876576
-:EIG00336: 0.7876576 0.7876744 0.7876744 0.7885656 0.7885656
-:EIG00341: 0.7888680 0.7893285 0.7894294 0.7894294 0.7997770
-:EIG00346: 0.8076134 0.8081742 0.8081742 0.8086351 0.8086351
-
-:EIG00351: 0.8096243 0.8097379 0.8097379 0.8101178 0.8113534
-:EIG00356: 0.8113534 0.8145865 0.8145865 0.8365509 0.8549699
-:EIG00361: 0.8588239 0.8588239 0.8625771 0.8625771 0.8631841
-:EIG00366: 0.8633604 0.8633877 0.8633877 0.8650395 0.8650395
-:EIG00371: 0.8691077 0.8691077 0.8694002 0.8719310 0.8758306
-:EIG00376: 0.8758306 0.8768066 0.8768066 0.8778379 0.8778794
-:EIG00381: 0.8782734 0.8800643 0.8805254 0.8805254 0.8821846
-:EIG00386: 0.8825404 0.8825404 0.9019659 0.9019659 0.9027162
-:EIG00391: 0.9027162 0.9030126 0.9030126 0.9035081 0.9038260
-:EIG00396: 0.9046388 0.9051956 0.9051956 0.9070462 0.9076487
-
-:EIG00401: 0.9086678 0.9086678 0.9109201 0.9109201 0.9114239
-:EIG00406: 0.9208814 0.9208814 0.9222868 0.9275913 0.9275913
-:EIG00411: 0.9282640 0.9290777 0.9290777 0.9512531 0.9574833
-:EIG00416: 0.9574833 0.9582727 0.9583314 0.9587090 0.9587090
-:EIG00421: 0.9603901 0.9603901 0.9630553 0.9698861 0.9698861
-:EIG00426: 0.9800646 0.9803536 0.9803536 0.9807841 0.9831817
-:EIG00431: 0.9831817 0.9936050 0.9953223 0.9963064 0.9963064
-:EIG00436: 0.9963284 0.9974529 0.9974529 0.9978420 0.9994587
-:EIG00441: 0.9994587 1.0017019 1.0017019 1.0038999 1.0113886
-:EIG00446: 1.0113886 1.0115498 1.0134012 1.0134012 1.0162929
-
-:EIG00451: 1.0220589 1.0220589 1.0240176 1.0268569 1.0325784
-:EIG00456: 1.0325784 1.0331309 1.0331309 1.0351111 1.0351111
-:EIG00461: 1.0354353 1.0368086 1.0371865 1.0410738 1.0410738
-:EIG00466: 1.0464996 1.0464996 1.0496516 1.0579289 1.0609862
-:EIG00471: 1.0611666 1.0611666 1.0623299 1.0623299 1.0643058
-:EIG00476: 1.0643538 1.0643538 1.0712908 1.0712908 1.0803735
-:EIG00481: 1.0975426 1.1297643 1.1298161 1.1298161 1.1339634
-:EIG00486: 1.1339634 1.1492947 1.1526598 1.1526598 1.1557791
-:EIG00491: 1.1562800 1.1562800 1.1573116 1.1584620 1.1584620
-:EIG00496: 1.1594220 1.1594220 1.1663060 1.1754980 1.1820991
-
-:EIG00501: 1.1840594 1.1840594 1.1845937 1.1848913 1.1848913
-:EIG00506: 1.1886528 1.1937225 1.1996805 1.1996805 1.2015308
-:EIG00511: 1.2039488 1.2039488 1.2081367 1.2081367 1.2093109
-:EIG00516: 1.2093109 1.2093825 1.2119296 1.2123356 1.2132006
-:EIG00521: 1.2132006 1.2146728 1.2146920 1.2146920 1.2150957
-:EIG00526: 1.2150957 1.2165326 1.2165326 1.2183953 1.2231729
-:EIG00531: 1.2231729 1.2237120 1.2239344 1.2272884 1.2273252
-:EIG00536: 1.2273252 1.2285965 1.2285965 1.2310439 1.2378515
-:EIG00541: 1.2378515 1.2391588 1.2401993 1.2404223 1.2404223
-:EIG00546: 1.2404316 1.2410696 1.2410696 1.2412260 1.2412260
-
-:EIG00551: 1.2416464 1.2432210 1.2433773 1.2433773 1.2508554
-:EIG00556: 1.2508554 1.2545036 1.2588440 1.2714023 1.2714023
-:EIG00561: 1.2729838 1.2739387 1.2739387 1.2774887 1.2779596
-:EIG00566: 1.2779596 1.2799042 1.2807089 1.2807089 1.2820295
-:EIG00571: 1.2949291 1.2956358 1.2975117 1.2975117 1.2998717
-:EIG00576: 1.2998717 1.3016523 1.3016523 1.3035909 1.3155023
-:EIG00581: 1.3159714 1.3159714 1.3170484 1.3197129 1.3197129
-:EIG00586: 1.3226244 1.3226244 1.3242120 1.3242120 1.3248982
-:EIG00591: 1.3263186 1.3270637 1.3270637 1.3311385 1.3341684
-:EIG00596: 1.3361418 1.3361418 1.3476892 1.3481866 1.3481945
-
-:EIG00601: 1.3481945 1.3488527 1.3488527 1.3496344 1.3496344
-:EIG00606: 1.3501318 1.3501318 1.3508482 1.3508482 1.3512423
-:EIG00611: 1.3584367 1.3584367 1.3588734 1.3607269 1.3622366
-:EIG00616: 1.3622366 1.3631874 1.3645903 1.3707288 1.3707288
-:EIG00621: 1.3710703 1.3720082 1.3720082 1.3731521 1.3731521
-:EIG00626: 1.3740193 1.3759003 1.3759003 1.3764603 1.3767175
-:EIG00631: 1.3783446 1.3783446 1.3792551 1.3818843 1.3819338
-:EIG00636: 1.3819338 1.3839778 1.3839778 1.3846445 1.3846789
-:EIG00641: 1.3846789 1.3848500 1.3848500 1.3850337 1.3903724
-:EIG00646: 1.3963789 1.3963789 1.3969604 1.4167073 1.4171428
-
-:EIG00651: 1.4171428 1.4173805 1.4200987 1.4264760 1.4264760
-:EIG00656: 1.4274031 1.4274031 1.4320742 1.4320742 1.4327170
-:EIG00661: 1.4346161 1.4346161 1.4351712 1.4351712 1.4357380
-:EIG00666: 1.4369720 1.4373994 1.4422074 1.4445028 1.4445028
-:EIG00671: 1.4472602 1.4509350 1.4509350 1.4514827 1.4514827
-:EIG00676: 1.4530391 1.4530391 1.4530981 1.4618741 1.4618741
-:EIG00681: 1.4628977 1.4650938 1.4696864 1.4696864 1.4719395
-:EIG00686: 1.4735154 1.4735154 1.4739480 1.4739480 1.4741906
-:EIG00691: 1.4754286 1.4800872 1.4800872 1.4806133 1.4900797
-:EIG00696: 1.4905176 1.4905176 1.4924977 1.4924977 1.4963037
-
-:EIG00701: 1.4963037 1.4964314 1.4984192 1.5022089 1.5022089
-:EIG00706: 1.5041629 1.5041629 1.5044740 1.5049294 1.5056403
-:EIG00711: 1.5056403 1.5066403 1.5066403 1.5067676 1.5071455
-:EIG00716: 1.5071455 1.5073042 1.5245147 1.5245147 1.5256840
-:EIG00721: 1.5261834 1.5261834 1.5262254 1.5277140 1.5277140
-:EIG00726: 1.5300398 1.5416299 1.5416299 1.5426355 1.5473055
-:EIG00731: 1.5550480 1.5550480 1.5552732 1.5566632 1.5566632
-:EIG00736: 1.5580404 1.5592178 1.5692755 1.5692755 1.5725576
-:EIG00741: 1.5725576 1.5748463 1.5748463 1.5761952 1.5769332
-:EIG00746: 1.5769332 1.5771182 1.5775936 1.5775936 1.5776439
-
-:EIG00751: 1.5819577 1.5828808 1.5844825 1.5844825 1.5845577
-:EIG00756: 1.5860607 1.5860607 1.5886593 1.5964879 1.6006212
-:EIG00761: 1.6006212 1.6038034 1.6038034 1.6039783 1.6051408
-:EIG00766: 1.6051408 1.6051752 1.6066290 1.6090898 1.6090898
-:EIG00771: 1.6098339 1.6098339 1.6106571 1.6166660 1.6182868
-:EIG00776: 1.6182868 1.6292366 1.6348857 1.6348857 1.6393259
-:EIG00781: 1.6393259 1.6399780 1.6400280 1.6422886 1.6422886
-:EIG00786: 1.6481921 1.6481921 1.6482916 1.6490889 1.6505342
-:EIG00791: 1.6505342 1.6512361 1.6515558 1.6515558 1.6527620
-:EIG00796: 1.6532665 1.6532665 1.6538784 1.6538784 1.6552079
-
-:EIG00801: 1.6590401 1.6599868 1.6599868 1.6614300 1.6614300
-:EIG00806: 1.6623108 1.6626212 1.6626212 1.6630347 1.6640187
-:EIG00811: 1.6640187 1.6647514 1.6647790 1.6647790 1.6679470
-:EIG00816: 1.6718863 1.6767535 1.6767535 1.6790389 1.6924096
-:EIG00821: 1.6965352 1.6976956 1.6976956 1.6978450 1.6978450
-:EIG00826: 1.6991267 1.6991267 1.7017422 1.7017422 1.7033021
-:EIG00831: 1.7047209 1.7240946 1.7255223 1.7255223 1.7258962
-:EIG00836: 1.7258962 1.7297655 1.7388014 1.7555063 1.7555305
-:EIG00841: 1.7555305 1.7562181 1.7562181 1.7578858 1.7578858
-:EIG00846: 1.7581545 1.7595441 1.7595441 1.7605743 1.7605743
-
-:EIG00851: 1.7609326 1.7636296 1.7686289 1.7686289 1.7706901
-:EIG00856: 1.7716251 1.7716251 1.7745347 1.7759506 1.7759506
-:EIG00861: 1.7808866 1.7862156 1.7866519 1.7869726 1.7869726
-:EIG00866: 1.7869884 1.7869884 1.7880371 1.7887661 1.7887661
-:EIG00871: 1.7889598 1.7889598 1.7889944 1.7903436 1.7903436
-:EIG00876: 1.7942645 1.7942645 1.7952556 1.7952556 1.7965908
-:EIG00881: 1.7973742 1.8008797 1.8015057 1.8015057 1.8074849
-:EIG00886: 1.8119995 1.8289002 1.8289185 1.8289185 1.8296478
-:EIG00891: 1.8296478 1.8331543 1.8372145 1.8372145 1.8378665
-:EIG00896: 1.8392753 1.8392753 1.8448237 1.8448237 1.8454898
-
-:EIG00901: 1.8490826 1.8527434 1.8527434 1.8584245 1.8623783
-:EIG00906: 1.8623783 1.8681920 1.8681920 1.8709632 1.8716225
-:EIG00911: 1.8716526 1.8716526 1.8727623 1.8727623 1.8814826
-:EIG00916: 1.8866678 1.8866678 1.8893675 1.8895145 1.8895145
-:EIG00921: 1.8934449 1.8960366 1.8960366 1.9015971 1.9015971
-:EIG00926: 1.9029966 1.9036364 1.9036364 1.9037949 1.9040451
-:EIG00931: 1.9040451 1.9052358 1.9065557 1.9106811 1.9111032
-:EIG00936: 1.9111032 1.9215646 1.9215646 1.9241345 1.9249859
-:EIG00941: 1.9251017 1.9251017 1.9256175 1.9256175 1.9280166
-:EIG00946: 1.9280166 1.9286117 1.9312596 1.9395413 1.9395413
-
-:EIG00951: 1.9395855 1.9409477 1.9409477 1.9445573 1.9445573
-:EIG00956: 1.9459638 1.9472201 1.9472201 1.9474142 1.9488718
-:EIG00961: 1.9527434 1.9527434 1.9535722 1.9536783 1.9536783
-:EIG00966: 1.9561063 1.9561063 1.9561072 1.9573384 1.9576380
-:EIG00971: 1.9577426 1.9577426 1.9606226 1.9623349 1.9635668
-:EIG00976: 1.9635668 1.9653819 1.9657795 1.9657795 1.9677793
-:EIG00981: 1.9681486 1.9681486 1.9695340 1.9700838 1.9700838
-:EIG00986: 1.9705636 1.9710923 1.9710923 1.9741387 1.9741387
-:EIG00991: 1.9745867 1.9745867 1.9764806 1.9764806 1.9766669
-:EIG00996: 1.9813412 1.9817700 1.9888507 1.9888507 1.9920591
-
-:EIG01001: 1.9962060 1.9962060 1.9978664 1.9978664 2.0090466
-:EIG01006: 2.0090466 2.0091299 2.0094426 2.0181623 2.0216488
-:EIG01011: 2.0216488 2.0220617 2.0223595 2.0230957 2.0230957
-:EIG01016: 2.0235188 2.0246162 2.0246162 2.0263049 2.0263049
-:EIG01021: 2.0349844 2.0452121 2.0452121 2.0466419 2.0476063
-:EIG01026: 2.0477184 2.0477184 2.0481192 2.0486407 2.0487017
-:EIG01031: 2.0487017 2.0507389 2.0507389 2.0515318 2.0530178
-:EIG01036: 2.0530178 2.0545331 2.0545331 2.0587935 2.0587935
-:EIG01041: 2.0588365 2.0611906 2.0612859 2.0612859 2.0623936
-:EIG01046: 2.0623936 2.0644040 2.0649406 2.0649406 2.0649721
-
-:EIG01051: 2.0715232 2.0724171 2.0724171 2.0739248 2.0742204
-:EIG01056: 2.0742204 2.0920822 2.0934743 2.0934743 2.0969057
-:EIG01061: 2.0993573 2.0993573 2.1066195 2.1085652 2.1085652
-:EIG01066: 2.1093414 2.1102027 2.1102027 2.1103438 2.1111248
-:EIG01071: 2.1117103 2.1117103 2.1158219 2.1158219 2.1165556
-:EIG01076: 2.1170677 2.1170677 2.1174436 2.1174436 2.1180918
-:EIG01081: 2.1213506 2.1218413 2.1218413 2.1228688 2.1228688
-:EIG01086: 2.1231283 2.1276734 2.1400384 2.1400384 2.1503929
-:EIG01091: 2.1503929 2.1509783 2.1518113 2.1518113 2.1535736
-:EIG01096: 2.1538392 2.1539150 2.1568186 2.1568186 2.1589221
-
-:EIG01101: 2.1589221 2.1597069 2.1620256 2.1620256 2.1626820
-:EIG01106: 2.1626820 2.1628986 2.1632078 2.1632078 2.1634650
-:EIG01111: 2.1636992 2.1650470 2.1650470 2.1654789 2.1654789
-:EIG01116: 2.1697481 2.1701881 2.1703621 2.1703621 2.1705131
-:EIG01121: 2.1722783 2.1722783 2.1757064 2.1763211 2.1763211
-:EIG01126: 2.1820550 2.1840337 2.1840337 2.1845156 2.1856221
-:EIG01131: 2.1857744 2.1863257 2.1863257 2.1864080 2.1864080
-:EIG01136: 2.1871326 2.1871326 2.1877426 2.1877426 2.1902890
-:EIG01141: 2.1909271 2.1929972 2.1929972 2.1980920 2.1999573
-:EIG01146: 2.2003352 2.2003352 2.2018620 2.2018620 2.2023271
-
-:EIG01151: 2.2067895 2.2078700 2.2078700 2.2085499 2.2088495
-:EIG01156: 2.2088495 2.2088686 2.2088686 2.2099342 2.2099342
-:EIG01161: 2.2100759 2.2111299 2.2117548 2.2117548 2.2120236
-:EIG01166: 2.2126542 2.2137059 2.2137059 2.2149643 2.2166916
-:EIG01171: 2.2167281 2.2167281 2.2182915 2.2182915 2.2199513
-:EIG01176: 2.2202875 2.2202875 2.2206735 2.2206735 2.2211000
-:EIG01181: 2.2215964 2.2215964 2.2223438 2.2223438 2.2231865
-:EIG01186: 2.2247249 2.2252816 2.2252816 2.2286739 2.2307320
-:EIG01191: 2.2431824 2.2432953 2.2432953 2.2433686 2.2433686
-:EIG01196: 2.2446881 2.2447909 2.2447909 2.2488143 2.2488143
-
-:EIG01201: 2.2494023 2.2526214 2.2526214 2.2542924 2.2557151
-:EIG01206: 2.2557151 2.2565834 2.2576804 2.2602349 2.2602349
-:EIG01211: 2.2717375 2.2717375 2.2722462 2.2738726 2.2738726
-:EIG01216: 2.2748298 2.2927567 2.3050143 2.3050143 2.3063528
-:EIG01221: 2.3103026 2.3103026 2.3368967 2.3410478 2.3410478
-:EIG01226: 2.3436558 2.3436558 2.3443662 2.3464172 2.3483682
-:EIG01231: 2.3489570 2.3489570 2.3508723 2.3510412 2.3510412
-:EIG01236: 2.3547833 2.3560247 2.3560247 2.3566603 2.3566603
-:EIG01241: 2.3607712 2.3788402 2.3788402 2.3792320 2.3810167
-:EIG01246: 2.3810167 2.3866057 2.3947477 2.3947477 2.3947614
-
-:EIG01251: 2.3954949 2.3954949 2.3969147 2.3969147 2.3977577
-:EIG01256: 2.3984217 2.3984238 2.3992073 2.3992073 2.3995737
-:EIG01261: 2.3996320 2.3996320 2.4020485 2.4020485 2.4045768
-:EIG01266: 2.4045768 2.4097971 2.4097971 2.4100257 2.4127653
-:EIG01271: 2.4129178 2.4129178 2.4132923 2.4135158 2.4135158
-:EIG01276: 2.4143667 2.4160797 2.4160797 2.4163539 2.4177251
-:EIG01281: 2.4178644 2.4178644 2.4186368 2.4186368 2.4198277
-:EIG01286: 2.4198277 2.4203403 2.4207706 2.4207706 2.4215511
-:EIG01291: 2.4215511 2.4231232 2.4244161 2.4277467 2.4277467
-:EIG01296: 2.4315798 2.4360128 2.4398982 2.4403246 2.4403246
-
-:EIG01301: 2.4408330 2.4422585 2.4422585 2.4424338 2.4424338
-:EIG01306: 2.4430317 2.4430317 2.4446597 2.4510115 2.4510115
-:EIG01311: 2.4520570 2.4521017 2.4521017 2.4541587 2.4557733
-:EIG01316: 2.4557733 2.4605683 2.4619933 2.4620279 2.4620279
-:EIG01321: 2.4672075 2.4679283 2.4679283 2.4689784 2.4689784
-:EIG01326: 2.4696705 2.4713073 2.4713073 2.4725130 2.4729702
-:EIG01331: 2.4729702 2.4752255 2.4752255 2.4780273 2.4804806
-:EIG01336: 2.4830605 2.4830605 2.4838863 2.4889254 2.4906438
-:EIG01341: 2.4906438 2.4911991 2.4911991 2.4971318
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454885 -0.398940 2.00000000
-:BAN00090: 90 -0.437555 -0.396882 2.00000000
-:BAN00091: 91 -0.433542 -0.390944 2.00000000
-:BAN00092: 92 -0.395721 -0.369698 2.00000000
-:BAN00093: 93 -0.383147 -0.307568 2.00000000
-:BAN00094: 94 -0.382627 -0.307568 2.00000000
-:BAN00095: 95 -0.375956 -0.307254 2.00000000
-:BAN00096: 96 -0.340189 -0.299900 2.00000000
-:BAN00097: 97 -0.305810 -0.268416 2.00000000
-:BAN00098: 98 -0.221726 -0.204576 1.89939304
-:BAN00099: 99 -0.205054 -0.193298 0.10060696
-:BAN00100: 100 -0.197473 -0.193298 0.00000000
-:BAN00101: 101 -0.156398 -0.100085 0.00000000
-:BAN00102: 102 -0.099437 -0.071648 0.00000000
-:BAN00103: 103 -0.098582 -0.058625 0.00000000
-:BAN00104: 104 -0.090775 -0.043055 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050123858
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.816122
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6547 1.1371 0.0207 0.0030 0.3774 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6547 -1.1786 1.1371 -0.6464 0.0207 -0.8169 0.0030 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18464 -5.25089 5.06626 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.969026
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2803 1.2886 -0.7363 0.0302 -0.7466 0.0043 -0.8345
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52690 -0.52651 -2.53489 4.06178 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970778
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2906 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2757 1.2906 -0.7285 0.0300 -0.7638 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44017 -0.12036 -2.64102 4.08119 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981091
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0305 -0.7557 0.0042 -0.8502
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20845 -0.19386 -2.29668 4.50512 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982131
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3015 -0.7218 0.0307 -0.7569 0.0042 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.41991 -2.11265 -2.30725 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993861
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2664 1.3123 -0.7125 0.0309 -0.7649 0.0043 -0.8539
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75607 -1.46777 -2.28831 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987623
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3058 -0.7277 0.0309 -0.7620 0.0043 -0.8511
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60858 -2.31255 -2.29604 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982336
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3004 -0.7184 0.0309 -0.7431 0.0043 -0.8408
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72010 -2.28914 -2.43092 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984336
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3460 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3036 -0.7212 0.0307 -0.7571 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45200 -2.29236 -2.15965 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983947
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3028 -0.7223 0.0308 -0.7541 0.0043 -0.8490
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62127 -2.30586 -2.31540 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982948
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3012 -0.7154 0.0308 -0.7416 0.0043 -0.8396
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70379 -2.31811 -2.38569 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986341
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3057 -0.7148 0.0307 -0.7524 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19116 -0.05256 -2.21555 4.40670 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988216
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3091 -0.7054 0.0307 -0.7478 0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE 13 = 4.179943 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.879467969
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.831870597 0.000000000 0.000000000 162.831870597
-
-:1S 001: 1S -19.801334818 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.159496252 2.289122004 21.035308462 0.000000000
-
-:1S 002: 1S -19.739650212 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.447066815 -35.198787302 -4.188068557 0.000000000
-
-:1S 003: 1S -19.734657908 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.683815596 -0.959081125 13.650163832 0.000000000
-
-:1S 004: 1S -19.721545594 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.147933450 0.000000000 0.000000000 -5.147933450
-
-:1S 005: 1S -19.719939051 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.606929063 0.000000000 0.000000000 -13.606929063
-
-:1S 006: 1S -19.705250777 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.353922396 0.000000000 0.000000000 1.353922396
-
-:1S 007: 1S -19.720624615 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.300337822 0.000000000 0.000000000 6.300337822
-
-:1S 008: 1S -19.714725535 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.551480816 0.000000000 0.000000000 -6.551480816
-
-:1S 009: 1S -19.718081307 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.351122396 0.000000000 0.000000000 -0.351122396
-
-:1S 010: 1S -19.718106436 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.471621900 0.000000000 0.000000000 -4.471621900
-
-:1S 011: 1S -19.711771064 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.280949549 -3.254179309 -4.159176019 0.000000000
-
-:1S 012: 1S -19.710607768 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700903089 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.755234 0.000000 122.811029 127.566262
-:RTO002: 2 4.608905 0.000000 122.765171 127.374075
-:RTO003: 3 4.608289 0.000000 122.763688 127.371977
-:RTO004: 4 4.606798 0.000000 122.759040 127.365838
-:RTO005: 5 4.605031 0.000000 122.758793 127.363823
-:RTO006: 6 4.605782 0.000000 122.752309 127.358091
-:RTO007: 7 4.610155 0.000000 122.755726 127.365881
-:RTO008: 8 4.610607 0.000000 122.758562 127.369169
-:RTO009: 9 4.604169 0.000000 122.757795 127.361964
-:RTO010: 10 4.607982 0.000000 122.757658 127.365639
-:RTO011: 11 4.610070 0.000000 122.758175 127.368245
-:RTO012: 12 4.601887 0.000000 122.756916 127.358803
-:RTO013: 13 4.590497 0.000000 122.756828 127.347325
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4284654
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8158817
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687800
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705321
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808442
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9818850
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9936151
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873760
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820899
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9840899
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9837020
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9827009
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9860954
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9879688
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4334172
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217429
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693096
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704472
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808156
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813072
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928195
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872440
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819452
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834334
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835673
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825630
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853821
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869890
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070547
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006303
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001740
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000611
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0006973
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009572
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001553
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001681
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007863
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001571
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001601
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008532
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011719
-
-:DIS : CHARGE DISTANCE ( 0.0070547 for atom 1 spin 1) 0.0008549
-:BIG check (qbig,qrms,qtot) 0.235D-02 0.129D-02 0.855D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 35 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70134 DISTAN 1.072E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.652E-02 %
- Step History
- 1 1.6102E-01 1.0266E+00 6.6489E-03 1.0000E+00
- 2 1.5918E-01 1.0212E+00 7.5416E-03 1.0000E+00
- 3 1.5665E-01 9.5541E-01 3.6540E-03 1.0000E+00
- 4 1.5893E-01 1.0158E+00 2.8340E-03 1.0000E+00
- 5 1.5876E-01 9.9302E-01 1.7815E-03 1.0000E+00
- 6 1.5926E-01 9.5463E-01 1.4579E-03 1.0000E+00
- 7 1.6320E-01 1.0084E+00 2.0776E-03 1.0000E+00
- 8 1.6452E-01 1.0084E+00 1.7583E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 27
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 1.194788E+00 0.000000E+00 5.884562E-03 7.968487E+00 9.168454E+00 0.000000E+00
- 2 1.801540E-02 0.000000E+00 2.873653E-01 2.280104E-02 4.180436E-02 0.000000E+00
- 3 2.746647E-03 0.000000E+00 2.849456E-01 5.776651E-03 7.294107E-03 0.000000E+00
- 4 1.028698E-04 0.000000E+00 6.124307E-03 2.472294E-03 -2.423657E-03 0.000000E+00
- 5 3.545374E-05 0.000000E+00 1.105617E-02 4.624492E-04 5.603030E-04 0.000000E+00
- 6 4.151734E-08 4.806994E-08 8.942340E-03 1.640446E-08 -1.132737E-06 0.000000E+00
- 7 4.151734E-08 -4.806994E-08 2.896228E-01 8.727585E-08 9.110483E-08 4.256288E-08
- 8 2.432052E-08 0.000000E+00 3.217470E-01 4.680339E-07 9.110483E-08 -4.256288E-08
-
-:INFO : <Y>/<S> 0.399D+01 0.667D+01
-:INFO : Ratio Explained 7.351E-07
-Expected diagonalization 1.3979E-07 2.5000E-04
-:INFO : Singular value 9.240E+00 Weight 1.000E+00 Projections 1.785E-02 -2.460E-02
-:INFO : Singular value 4.329E-02 Weight 1.000E+00 Projections -2.788E-05 -1.024E-03
-:INFO : Singular value 7.317E-03 Weight 9.988E-01 Projections 9.595E-04 -6.509E-03
-:INFO : Singular value 2.552E-03 Weight 9.905E-01 Projections 1.696E-02 2.347E-02
-:INFO : Singular value 5.100E-04 Weight 8.063E-01 Projections 1.785E-02 6.503E-03
-:INFO : Singular value 1.360E-06 Weight 2.960E-05 Projections 1.776E-02 2.920E-06
-:INFO : Singular value 1.033E-07 Weight 1.707E-07 Projections 4.313E-04 -5.156E-08
-:INFO : Singular value 8.124E-08 Weight 1.056E-07 Projections -5.104E-04 3.462E-08
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 179.56 1.449E+01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.77 2.504E+02
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.164D+00 0.200D+00 0.107D+03 0.164D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 1.010 PRED 0.002 NEXT 0.001 COND 1.16E+00
-:INFOA : Angle MSEC to MSR1 Full 1.09
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 2.125E-04 |PRATT|= 4.908E-02 ANGLE= 31.8 DEGREES
-:DIRQ : |MSR1|= 2.310E-04 |PRATT|= 4.909E-02 ANGLE= 33.1 DEGREES
-:DIR : |MSR1|= 3.139E-04 |PRATT|= 6.941E-02 ANGLE= 32.6 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.164 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4334789
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217357
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693070
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704462
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808145
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813069
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928199
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872428
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819439
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834336
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835660
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825624
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853819
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869895
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707334
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.608 0.000 0.000 -25.608 partial forces
-:FOR002: 2.ATOM 50.663 -50.465 4.467 0.000 partial forces
-:FOR003: 3.ATOM 10.756 -0.010 10.756 0.000 partial forces
-:FOR004: 4.ATOM 6.463 -5.343 -3.636 0.000 partial forces
-:FOR005: 5.ATOM 4.000 0.000 0.000 4.000 partial forces
-:FOR006: 6.ATOM 34.489 0.000 0.000 34.489 partial forces
-:FOR007: 7.ATOM 2.678 0.000 0.000 -2.678 partial forces
-:FOR008: 8.ATOM 9.033 0.000 0.000 -9.033 partial forces
-:FOR009: 9.ATOM 4.808 0.000 0.000 4.808 partial forces
-:FOR010: 10.ATOM 0.713 0.000 0.000 0.713 partial forces
-:FOR011: 11.ATOM 1.821 0.000 0.000 1.821 partial forces
-:FOR012: 12.ATOM 3.339 1.854 2.776 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.804 22.177 0.000 partial forces
-:FCA002: 2.ATOM -50.465 4.467 0.000 partial forces
-:FCA003: 3.ATOM -0.010 10.756 0.000 partial forces
-:FCA004: 4.ATOM -5.343 -3.636 0.000 partial forces
-:FCA005: 5.ATOM 2.000 3.464 0.000 partial forces
-:FCA006: 6.ATOM 17.245 29.869 0.000 partial forces
-:FCA007: 7.ATOM -2.678 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.517 -7.823 0.000 partial forces
-:FCA009: 9.ATOM 4.808 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.357 0.618 0.000 partial forces
-:FCA011: 11.ATOM 1.821 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.854 2.776 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.784855291 14.784855291 0.000000000 partial forces
-:FGL002: 2.ATOM -58.272487321 -24.669340111 0.000000000 partial forces
-:FGL003: 3.ATOM -0.011657999 10.749934091 0.000000000 partial forces
-:FGL004: 4.ATOM -6.169555650 -6.721256612 0.000000000 partial forces
-:FGL005: 5.ATOM 2.309347713 4.618695427 0.000000000 partial forces
-:FGL006: 6.ATOM 19.912376469 39.824752938 0.000000000 partial forces
-:FGL007: 7.ATOM -3.092507139 -1.546253570 0.000000000 partial forces
-:FGL008: 8.ATOM -5.215337490 -10.430674981 0.000000000 partial forces
-:FGL009: 9.ATOM 5.551956790 2.775978395 0.000000000 partial forces
-:FGL010: 10.ATOM 0.411697569 0.823395137 0.000000000 partial forces
-:FGL011: 11.ATOM 2.103100450 1.051550225 0.000000000 partial forces
-:FGL012: 12.ATOM 2.141056120 3.847010438 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE037: 37. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11496E+01
-:EFG001: EFG = 4.75476 *10**21 V / m**2
- V20 TOT/SRF= 4.11774 0.19337
- V22 TOT/SRF= 1.25767 -1.00278
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11971 0.00000 0.00000 -1.11971 0.00000 0.00000
- 0.00000 -3.63505 0.00000 0.00000 -3.63505 0.00000
- 0.00000 0.00000 4.75476 0.00000 0.00000 4.75476
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52901
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22325 *10**21 V / m**2
- V20 TOT/SRF= 1.92539 -1.05259
- V22 TOT/SRF= 0.36909 -0.09771
- V22M TOT/SRF= -0.54381 -0.04463
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74254 -0.54381 0.00000 -0.45439 0.00000 0.00000
- -0.54381 -1.48071 0.00000 0.00000 -1.76886 0.00000
- 0.00000 0.00000 2.22325 0.00000 0.00000 2.22325
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5299 0.0000
- -0.5299 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59124
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31168 *10**21 V / m**2
- V20 TOT/SRF= 2.00198 -1.00565
- V22 TOT/SRF= 0.54302 -0.00452
- V22M TOT/SRF= -0.09181 0.02150
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61282 -0.09181 0.00000 -0.60511 0.00000 0.00000
- -0.09181 -1.69886 0.00000 0.00000 -1.70657 0.00000
- 0.00000 0.00000 2.31168 0.00000 0.00000 2.31168
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47647
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70009 *10**21 V / m**2
- V20 TOT/SRF= 2.33835 -0.99699
- V22 TOT/SRF= 0.03100 -0.01045
- V22M TOT/SRF= -0.18107 -0.00027
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31905 -0.18107 0.00000 -1.16634 0.00000 0.00000
- -0.18107 -1.38104 0.00000 0.00000 -1.53375 0.00000
- 0.00000 0.00000 2.70009 0.00000 0.00000 2.70009
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8434 0.0000
- -0.8434 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13607
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63525 *10**21 V / m**2
- V20 TOT/SRF= -1.21726 0.50199
- V22 TOT/SRF= 1.93246 -0.86201
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63525 0.00000 0.00000 2.63525 0.00000 0.00000
- 0.00000 -1.22968 0.00000 0.00000 -1.22968 0.00000
- 0.00000 0.00000 -1.40557 0.00000 0.00000 -1.40557
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06675
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90598 *10**21 V / m**2
- V20 TOT/SRF= -1.16101 0.53931
- V22 TOT/SRF= 1.23568 -0.95274
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90598 0.00000 0.00000 1.90598 0.00000 0.00000
- 0.00000 -0.56537 0.00000 0.00000 -0.56537 0.00000
- 0.00000 0.00000 -1.34061 0.00000 0.00000 -1.34061
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40674
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77916 *10**21 V / m**2
- V20 TOT/SRF= -1.21818 0.48676
- V22 TOT/SRF= 2.07585 -0.88581
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77916 0.00000 0.00000 2.77916 0.00000 0.00000
- 0.00000 -1.37253 0.00000 0.00000 -1.37253 0.00000
- 0.00000 0.00000 -1.40663 0.00000 0.00000 -1.40663
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01227
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91603 *10**21 V / m**2
- V20 TOT/SRF= -1.30522 0.50416
- V22 TOT/SRF= 2.16245 -0.84691
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91603 0.00000 0.00000 2.91603 0.00000 0.00000
- 0.00000 -1.40888 0.00000 0.00000 -1.40888 0.00000
- 0.00000 0.00000 -1.50714 0.00000 0.00000 -1.50714
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03369
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66406 *10**21 V / m**2
- V20 TOT/SRF= -1.09803 0.50143
- V22 TOT/SRF= 2.03011 -0.86346
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66406 0.00000 0.00000 2.66406 0.00000 0.00000
- 0.00000 -1.39616 0.00000 0.00000 -1.39616 0.00000
- 0.00000 0.00000 -1.26790 0.00000 0.00000 -1.26790
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04815
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81665 *10**21 V / m**2
- V20 TOT/SRF= -1.22268 0.49599
- V22 TOT/SRF= 2.11074 -0.85695
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81665 0.00000 0.00000 2.81665 0.00000 0.00000
- 0.00000 -1.40482 0.00000 0.00000 -1.40482 0.00000
- 0.00000 0.00000 -1.41182 0.00000 0.00000 -1.41182
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00249
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90260 *10**21 V / m**2
- V20 TOT/SRF= -1.29111 0.48537
- V22 TOT/SRF= 2.15718 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90260 0.00000 0.00000 2.90260 0.00000 0.00000
- 0.00000 -1.41176 0.00000 0.00000 -1.41176 0.00000
- 0.00000 0.00000 -1.49084 0.00000 0.00000 -1.49084
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02725
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61301 *10**21 V / m**2
- V20 TOT/SRF= 2.26293 -1.00627
- V22 TOT/SRF= 0.02295 0.01016
- V22M TOT/SRF= -0.04269 0.00487
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28355 -0.04269 0.00000 -1.25804 0.00000 0.00000
- -0.04269 -1.32946 0.00000 0.00000 -1.35497 0.00000
- 0.00000 0.00000 2.61301 0.00000 0.00000 2.61301
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5977 0.0000
- -0.5977 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03710
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38558 *10**21 V / m**2
- V20 TOT/SRF= 2.06598 -1.02353
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19279 0.00000 0.00000 -1.19279 0.00000 0.00000
- 0.00000 -1.19279 0.00000 0.00000 -1.19279 0.00000
- 0.00000 0.00000 2.38558 0.00000 0.00000 2.38558
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.512015039 0.000000000 0.000000000 -188.512015039
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.311351276 -52.762828628 -16.596068664 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.248183631 35.206633322 14.947124176 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.841013764 -4.385954668 -17.293500911 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.153632017 0.000000000 0.000000000 9.153632017
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.103571740 0.000000000 0.000000000 48.103571740
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.029211439 0.000000000 0.000000000 -4.029211439
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.325099783 0.000000000 0.000000000 -15.325099783
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.361556383 0.000000000 0.000000000 11.361556383
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.060454913 0.000000000 0.000000000 1.060454913
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.295678826 0.000000000 0.000000000 6.295678826
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.614361697 5.110441332 6.934739854 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707793E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707793E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904291E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904291E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907012E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907012E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866849E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866849E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893995E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893995E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146310E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146310E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893035E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893035E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884297E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884297E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912365E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912365E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889914E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889914E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887353E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887353E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955224E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955224E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977311E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977311E-03
-:DEN : DENSITY INTEGRAL = -1608.20864991 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69369 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83344 -2.69369 -1.13976 v5,v5c,v5x -0.00897 0.12968 -0.13865
-:VZERY:v0,v0c,v0x -0.17552 0.00000 -0.17552 v5,v5c,v5x -0.17552 0.00000 -0.17552
-:VZERX:v0,v0c,v0x -0.27545 -0.08304 -0.19241 v5,v5c,v5x -0.12043 0.04148 -0.16191
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1790
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7050
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642718 -1.6011399 -1.6011399 -1.5965116 -1.5965116
-:EIG00006: -1.5955095 -1.5630372 -1.4624778 -1.4616505 -1.4616505
-:EIG00011: -1.4551532 -1.4551532 -1.4313793 -1.3947735 -1.3947735
-:EIG00016: -1.3932416 -1.3868101 -1.3868101 -1.3284090 -1.2344067
-:EIG00021: -1.2327836 -1.2327836 -1.2292263 -1.2292263 -1.1866058
-:EIG00026: -1.1573266 -1.1571049 -1.1571049 -1.1370895 -1.1370895
-:EIG00031: -1.0990468 -1.0580139 -1.0569473 -1.0569473 -1.0364532
-:EIG00036: -1.0364532 -0.9591589 -0.8804874 -0.8804874 -0.8804199
-:EIG00041: -0.8739371 -0.8739371 -0.8673631 -0.8658339 -0.8631911
-:EIG00046: -0.8631911 -0.8283141 -0.8283141 -0.7741852 -0.7624630
-
-:EIG00051: -0.7586968 -0.7568536 -0.7568536 -0.7294262 -0.7294262
-:EIG00056: -0.7132242 -0.6844063 -0.6844063 -0.6806261 -0.6806261
-:EIG00061: -0.6804106 -0.6698387 -0.6688468 -0.6688468 -0.6653739
-:EIG00066: -0.6653739 -0.6652930 -0.6650292 -0.6626074 -0.6626074
-:EIG00071: -0.6467371 -0.5840123 -0.5840123 -0.5427007 -0.5360910
-:EIG00076: -0.5360910 -0.5323445 -0.5256689 -0.5245091 -0.5245091
-:EIG00081: -0.5217598 -0.5217598 -0.5117481 -0.4979043 -0.4566849
-:EIG00086: -0.4566849 -0.4563127 -0.4548861 -0.4548861 -0.4335431
-:EIG00091: -0.4335431 -0.3957242 -0.3075685 -0.3075685 -0.3072560
-:EIG00096: -0.3058111 -0.3058111 -0.2210510 -0.1933221 -0.1933221
-
-:EIG00101: -0.1000863 -0.0985815 -0.0985815 -0.0907768 -0.0907768
-:EIG00106: -0.0374308 0.0420637 0.0420637 0.0468426 0.0489752
-:EIG00111: 0.0525065 0.0525065 0.1019651 0.1090052 0.1092841
-:EIG00116: 0.1411010 0.1411329 0.1411329 0.1441381 0.1441381
-:EIG00121: 0.1535200 0.1722739 0.1792910 0.1792910 0.1855649
-:EIG00126: 0.1855649 0.1886248 0.1976698 0.1984141 0.1984141
-:EIG00131: 0.2001739 0.2001739 0.2012037 0.2038864 0.2064154
-:EIG00136: 0.2064154 0.2067486 0.2067486 0.2086923 0.2133690
-:EIG00141: 0.2819403 0.2825517 0.2845085 0.2845085 0.2851162
-:EIG00146: 0.2851162 0.3068921 0.3078036 0.3078036 0.3099239
-
-:EIG00151: 0.3099239 0.3130367 0.3251622 0.3307932 0.3313955
-:EIG00156: 0.3313955 0.3332538 0.3332538 0.3383259 0.3393318
-:EIG00161: 0.3393318 0.3402076 0.3431187 0.3466028 0.3466028
-:EIG00166: 0.3669651 0.3869961 0.3893436 0.3893436 0.3894097
-:EIG00171: 0.3897475 0.3897475 0.3927480 0.3995406 0.3995406
-:EIG00176: 0.4007318 0.4007318 0.4010384 0.4023155 0.4059422
-:EIG00181: 0.4059422 0.4064936 0.4100359 0.4100359 0.4247985
-:EIG00186: 0.4263381 0.4263381 0.4281459 0.4281459 0.4285719
-:EIG00191: 0.4338570 0.4338570 0.4344361 0.4344361 0.4347629
-:EIG00196: 0.4389529 0.4419805 0.4501345 0.4501345 0.4618733
-
-:EIG00201: 0.4618733 0.4654816 0.4654816 0.4656219 0.4730874
-:EIG00206: 0.4730874 0.4739030 0.4739030 0.4740488 0.4744630
-:EIG00211: 0.4810872 0.4825331 0.4825331 0.4850235 0.4850235
-:EIG00216: 0.4875595 0.4876147 0.4876147 0.4880402 0.4880402
-:EIG00221: 0.4882493 0.4885218 0.4958521 0.4973278 0.4973278
-:EIG00226: 0.4988158 0.4988158 0.4990668 0.5005922 0.5005922
-:EIG00231: 0.5017924 0.5023238 0.5023238 0.5062275 0.5571748
-:EIG00236: 0.5692187 0.5713255 0.5713255 0.5713850 0.5720808
-:EIG00241: 0.5720808 0.5939375 0.5969350 0.5972712 0.5972712
-:EIG00246: 0.5987569 0.5987569 0.5996955 0.6014204 0.6014204
-
-:EIG00251: 0.6051853 0.6051853 0.6056496 0.6067258 0.6070676
-:EIG00256: 0.6184948 0.6184948 0.6191461 0.6193360 0.6193361
-:EIG00261: 0.6193361 0.6241729 0.6264920 0.6264920 0.6307658
-:EIG00266: 0.6312059 0.6312059 0.6325379 0.6358308 0.6358308
-:EIG00271: 0.6462419 0.6473685 0.6473685 0.6508010 0.6508010
-:EIG00276: 0.6510887 0.6522350 0.6522350 0.6664151 0.6747005
-:EIG00281: 0.6747005 0.6750993 0.6750993 0.6755767 0.6757792
-:EIG00286: 0.6818802 0.6870595 0.6870595 0.6882106 0.6882106
-:EIG00291: 0.6890403 0.6895788 0.6895788 0.6921095 0.6935054
-:EIG00296: 0.6935054 0.6956897 0.7000768 0.7002157 0.7007716
-
-:EIG00301: 0.7012340 0.7012340 0.7022383 0.7022383 0.7060437
-:EIG00306: 0.7123033 0.7132529 0.7132529 0.7144015 0.7144015
-:EIG00311: 0.7144269 0.7173512 0.7173512 0.7176395 0.7181382
-:EIG00316: 0.7181382 0.7185384 0.7185384 0.7246570 0.7669792
-:EIG00321: 0.7676832 0.7676832 0.7685015 0.7690331 0.7690331
-:EIG00326: 0.7747823 0.7750874 0.7768527 0.7768527 0.7781390
-:EIG00331: 0.7781390 0.7785043 0.7846729 0.7869294 0.7876660
-:EIG00336: 0.7876660 0.7876946 0.7876946 0.7885683 0.7885683
-:EIG00341: 0.7888664 0.7893400 0.7894362 0.7894362 0.7998027
-:EIG00346: 0.8076296 0.8081695 0.8081695 0.8086426 0.8086426
-
-:EIG00351: 0.8097031 0.8097419 0.8097419 0.8101313 0.8113838
-:EIG00356: 0.8113838 0.8145982 0.8145982 0.8365701 0.8549795
-:EIG00361: 0.8588228 0.8588228 0.8625896 0.8625896 0.8631864
-:EIG00366: 0.8633623 0.8634009 0.8634009 0.8650395 0.8650395
-:EIG00371: 0.8691076 0.8691076 0.8694005 0.8719323 0.8758298
-:EIG00376: 0.8758298 0.8768086 0.8768086 0.8778480 0.8778882
-:EIG00381: 0.8782701 0.8800715 0.8805350 0.8805350 0.8822008
-:EIG00386: 0.8825432 0.8825432 0.9019710 0.9019710 0.9027159
-:EIG00391: 0.9027159 0.9030228 0.9030228 0.9035421 0.9038374
-:EIG00396: 0.9046301 0.9052055 0.9052055 0.9071220 0.9076624
-
-:EIG00401: 0.9086884 0.9086884 0.9109253 0.9109253 0.9114421
-:EIG00406: 0.9208804 0.9208804 0.9223100 0.9276017 0.9276017
-:EIG00411: 0.9283089 0.9290748 0.9290748 0.9512740 0.9574915
-:EIG00416: 0.9574915 0.9582822 0.9583346 0.9587141 0.9587141
-:EIG00421: 0.9603920 0.9603920 0.9630722 0.9698924 0.9698924
-:EIG00426: 0.9800817 0.9803597 0.9803597 0.9808102 0.9831967
-:EIG00431: 0.9831967 0.9936090 0.9953373 0.9963050 0.9963050
-:EIG00436: 0.9963375 0.9974571 0.9974571 0.9978735 0.9994669
-:EIG00441: 0.9994669 1.0017098 1.0017098 1.0039055 1.0113900
-:EIG00446: 1.0113900 1.0115489 1.0134028 1.0134028 1.0163038
-
-:EIG00451: 1.0220679 1.0220679 1.0240165 1.0269037 1.0325982
-:EIG00456: 1.0325982 1.0331613 1.0331613 1.0351314 1.0351314
-:EIG00461: 1.0354830 1.0368934 1.0372110 1.0410887 1.0410887
-:EIG00466: 1.0465118 1.0465118 1.0496653 1.0579366 1.0609878
-:EIG00471: 1.0611674 1.0611674 1.0623316 1.0623316 1.0643085
-:EIG00476: 1.0643535 1.0643535 1.0712972 1.0712972 1.0803828
-:EIG00481: 1.0975437 1.1297693 1.1298222 1.1298222 1.1339708
-:EIG00486: 1.1339708 1.1493098 1.1526659 1.1526659 1.1557783
-:EIG00491: 1.1562887 1.1562887 1.1573057 1.1584734 1.1584734
-:EIG00496: 1.1594231 1.1594231 1.1663308 1.1755112 1.1821135
-
-:EIG00501: 1.1840665 1.1840665 1.1846035 1.1849028 1.1849028
-:EIG00506: 1.1886787 1.1937196 1.1996892 1.1996892 1.2015449
-:EIG00511: 1.2039662 1.2039662 1.2081375 1.2081375 1.2093108
-:EIG00516: 1.2093108 1.2093974 1.2119303 1.2123520 1.2132095
-:EIG00521: 1.2132095 1.2146725 1.2146913 1.2146913 1.2150963
-:EIG00526: 1.2150963 1.2165330 1.2165330 1.2184251 1.2231717
-:EIG00531: 1.2231717 1.2237138 1.2239292 1.2272876 1.2273310
-:EIG00536: 1.2273310 1.2286052 1.2286052 1.2310618 1.2378517
-:EIG00541: 1.2378517 1.2391692 1.2402245 1.2404201 1.2404201
-:EIG00546: 1.2404424 1.2410729 1.2410729 1.2412324 1.2412324
-
-:EIG00551: 1.2416536 1.2432215 1.2433808 1.2433808 1.2508578
-:EIG00556: 1.2508578 1.2545196 1.2588802 1.2714064 1.2714064
-:EIG00561: 1.2729897 1.2739480 1.2739480 1.2775154 1.2779619
-:EIG00566: 1.2779619 1.2799145 1.2807261 1.2807261 1.2820552
-:EIG00571: 1.2949644 1.2956884 1.2975594 1.2975594 1.2998796
-:EIG00576: 1.2998796 1.3016539 1.3016539 1.3036589 1.3155029
-:EIG00581: 1.3159746 1.3159746 1.3170577 1.3197155 1.3197155
-:EIG00586: 1.3226268 1.3226268 1.3242235 1.3242235 1.3249136
-:EIG00591: 1.3263159 1.3270691 1.3270691 1.3311442 1.3341663
-:EIG00596: 1.3361492 1.3361492 1.3477538 1.3481881 1.3481972
-
-:EIG00601: 1.3481972 1.3488542 1.3488542 1.3496473 1.3496473
-:EIG00606: 1.3501384 1.3501384 1.3508525 1.3508525 1.3512585
-:EIG00611: 1.3584406 1.3584406 1.3588994 1.3607313 1.3622432
-:EIG00616: 1.3622432 1.3631912 1.3645875 1.3707461 1.3707461
-:EIG00621: 1.3710796 1.3720167 1.3720167 1.3731782 1.3731782
-:EIG00626: 1.3740489 1.3759173 1.3759173 1.3764494 1.3767473
-:EIG00631: 1.3783518 1.3783518 1.3792711 1.3818848 1.3819421
-:EIG00636: 1.3819421 1.3840007 1.3840007 1.3846490 1.3846963
-:EIG00641: 1.3846963 1.3848510 1.3848510 1.3850365 1.3904170
-:EIG00646: 1.3963799 1.3963799 1.3969611 1.4167080 1.4171440
-
-:EIG00651: 1.4171440 1.4173804 1.4200966 1.4264760 1.4264760
-:EIG00656: 1.4274015 1.4274015 1.4320738 1.4320738 1.4327212
-:EIG00661: 1.4346230 1.4346230 1.4351896 1.4351896 1.4357373
-:EIG00666: 1.4369742 1.4374098 1.4422145 1.4445031 1.4445031
-:EIG00671: 1.4473108 1.4509438 1.4509438 1.4515031 1.4515031
-:EIG00676: 1.4530497 1.4530497 1.4530620 1.4618765 1.4618765
-:EIG00681: 1.4629129 1.4650990 1.4696961 1.4696961 1.4719496
-:EIG00686: 1.4735273 1.4735273 1.4739523 1.4739523 1.4742056
-:EIG00691: 1.4754315 1.4800929 1.4800929 1.4806336 1.4900895
-:EIG00696: 1.4905169 1.4905169 1.4925048 1.4925048 1.4963076
-
-:EIG00701: 1.4963076 1.4964329 1.4984631 1.5022134 1.5022134
-:EIG00706: 1.5041742 1.5041742 1.5044777 1.5049609 1.5056493
-:EIG00711: 1.5056493 1.5066583 1.5066583 1.5067680 1.5071552
-:EIG00716: 1.5071552 1.5073059 1.5245307 1.5245307 1.5256936
-:EIG00721: 1.5262023 1.5262023 1.5262323 1.5277177 1.5277177
-:EIG00726: 1.5300933 1.5416313 1.5416313 1.5426476 1.5473230
-:EIG00731: 1.5550603 1.5550603 1.5552953 1.5566942 1.5566942
-:EIG00736: 1.5580836 1.5592292 1.5692760 1.5692760 1.5725571
-:EIG00741: 1.5725571 1.5748487 1.5748487 1.5761976 1.5769349
-:EIG00746: 1.5769349 1.5771207 1.5775974 1.5775974 1.5776431
-
-:EIG00751: 1.5819649 1.5829217 1.5845025 1.5845025 1.5845643
-:EIG00756: 1.5860645 1.5860645 1.5886683 1.5965316 1.6006326
-:EIG00761: 1.6006326 1.6037996 1.6037996 1.6039909 1.6051436
-:EIG00766: 1.6051436 1.6051746 1.6066288 1.6091036 1.6091036
-:EIG00771: 1.6098332 1.6098332 1.6106763 1.6166797 1.6182981
-:EIG00776: 1.6182981 1.6292366 1.6348847 1.6348847 1.6393461
-:EIG00781: 1.6393461 1.6400247 1.6400320 1.6423175 1.6423175
-:EIG00786: 1.6481987 1.6481987 1.6483036 1.6490874 1.6505372
-:EIG00791: 1.6505372 1.6512453 1.6515614 1.6515614 1.6527763
-:EIG00796: 1.6532848 1.6532848 1.6538794 1.6538794 1.6552298
-
-:EIG00801: 1.6590681 1.6599953 1.6599953 1.6614469 1.6614469
-:EIG00806: 1.6623288 1.6626258 1.6626258 1.6630391 1.6640268
-:EIG00811: 1.6640268 1.6647593 1.6647896 1.6647896 1.6679498
-:EIG00816: 1.6718867 1.6767550 1.6767550 1.6790453 1.6924092
-:EIG00821: 1.6966072 1.6976960 1.6976960 1.6978763 1.6978763
-:EIG00826: 1.6991426 1.6991426 1.7017421 1.7017421 1.7033023
-:EIG00831: 1.7047422 1.7240973 1.7255352 1.7255352 1.7259042
-:EIG00836: 1.7259042 1.7297676 1.7388181 1.7555292 1.7555314
-:EIG00841: 1.7555314 1.7562311 1.7562311 1.7578781 1.7578781
-:EIG00846: 1.7581626 1.7595547 1.7595547 1.7605814 1.7605814
-
-:EIG00851: 1.7609581 1.7636391 1.7686339 1.7686339 1.7706921
-:EIG00856: 1.7716302 1.7716302 1.7745430 1.7759634 1.7759634
-:EIG00861: 1.7809086 1.7862209 1.7866635 1.7869867 1.7869867
-:EIG00866: 1.7870024 1.7870024 1.7880447 1.7887739 1.7887739
-:EIG00871: 1.7889592 1.7889592 1.7890370 1.7903532 1.7903532
-:EIG00876: 1.7942725 1.7942725 1.7952582 1.7952582 1.7966040
-:EIG00881: 1.7973704 1.8008534 1.8015122 1.8015122 1.8074979
-:EIG00886: 1.8120234 1.8288975 1.8289257 1.8289257 1.8296573
-:EIG00891: 1.8296573 1.8331587 1.8372142 1.8372142 1.8378638
-:EIG00896: 1.8392770 1.8392770 1.8448249 1.8448249 1.8454908
-
-:EIG00901: 1.8490817 1.8527422 1.8527422 1.8584476 1.8623794
-:EIG00906: 1.8623794 1.8681945 1.8681945 1.8709656 1.8716264
-:EIG00911: 1.8716541 1.8716541 1.8727682 1.8727682 1.8814855
-:EIG00916: 1.8866674 1.8866674 1.8893696 1.8895151 1.8895151
-:EIG00921: 1.8935102 1.8960466 1.8960466 1.9016004 1.9016004
-:EIG00926: 1.9029967 1.9036783 1.9036783 1.9037945 1.9040489
-:EIG00931: 1.9040489 1.9052568 1.9065602 1.9107419 1.9111236
-:EIG00936: 1.9111236 1.9215674 1.9215674 1.9241459 1.9249937
-:EIG00941: 1.9251031 1.9251031 1.9256162 1.9256162 1.9280148
-:EIG00946: 1.9280148 1.9286166 1.9312639 1.9395431 1.9395431
-
-:EIG00951: 1.9395890 1.9409484 1.9409484 1.9445681 1.9445681
-:EIG00956: 1.9459726 1.9472232 1.9472232 1.9474143 1.9488900
-:EIG00961: 1.9527587 1.9527587 1.9535943 1.9537198 1.9537198
-:EIG00966: 1.9561178 1.9561239 1.9561239 1.9573541 1.9576408
-:EIG00971: 1.9577475 1.9577475 1.9606768 1.9623580 1.9635814
-:EIG00976: 1.9635814 1.9653992 1.9657918 1.9657918 1.9677889
-:EIG00981: 1.9681710 1.9681710 1.9695536 1.9700914 1.9700914
-:EIG00986: 1.9705701 1.9711189 1.9711189 1.9741423 1.9741423
-:EIG00991: 1.9746087 1.9746087 1.9764977 1.9764977 1.9766728
-:EIG00996: 1.9813855 1.9817920 1.9888574 1.9888574 1.9920645
-
-:EIG01001: 1.9962145 1.9962145 1.9978699 1.9978699 2.0090411
-:EIG01006: 2.0090411 2.0091402 2.0094282 2.0182044 2.0216770
-:EIG01011: 2.0216770 2.0221404 2.0223753 2.0231002 2.0231002
-:EIG01016: 2.0235519 2.0246278 2.0246278 2.0263218 2.0263218
-:EIG01021: 2.0350010 2.0452174 2.0452174 2.0466427 2.0476070
-:EIG01026: 2.0477185 2.0477185 2.0481202 2.0486409 2.0487019
-:EIG01031: 2.0487019 2.0507426 2.0507426 2.0515481 2.0530182
-:EIG01036: 2.0530182 2.0545418 2.0545418 2.0587948 2.0587948
-:EIG01041: 2.0588457 2.0612046 2.0612930 2.0612930 2.0624256
-:EIG01046: 2.0624256 2.0644112 2.0649566 2.0649566 2.0649814
-
-:EIG01051: 2.0715271 2.0724274 2.0724274 2.0739349 2.0742274
-:EIG01056: 2.0742274 2.0921080 2.0934880 2.0934880 2.0969301
-:EIG01061: 2.0993592 2.0993592 2.1066383 2.1085630 2.1085630
-:EIG01066: 2.1093455 2.1102089 2.1102089 2.1103555 2.1111270
-:EIG01071: 2.1117114 2.1117114 2.1158264 2.1158264 2.1165695
-:EIG01076: 2.1170739 2.1170739 2.1174516 2.1174516 2.1181001
-:EIG01081: 2.1213788 2.1218478 2.1218478 2.1228723 2.1228723
-:EIG01086: 2.1231609 2.1276831 2.1400399 2.1400399 2.1504029
-:EIG01091: 2.1504029 2.1509871 2.1518348 2.1518348 2.1535791
-:EIG01096: 2.1538495 2.1539178 2.1568263 2.1568263 2.1589285
-
-:EIG01101: 2.1589285 2.1597206 2.1620445 2.1620445 2.1626933
-:EIG01106: 2.1626933 2.1628815 2.1632175 2.1632175 2.1634703
-:EIG01111: 2.1637008 2.1650514 2.1650514 2.1655008 2.1655008
-:EIG01116: 2.1698066 2.1701903 2.1703663 2.1703663 2.1705129
-:EIG01121: 2.1722820 2.1722820 2.1757147 2.1763261 2.1763261
-:EIG01126: 2.1820597 2.1840595 2.1840595 2.1845596 2.1856358
-:EIG01131: 2.1857964 2.1863418 2.1863418 2.1864068 2.1864068
-:EIG01136: 2.1871398 2.1871398 2.1877575 2.1877575 2.1903016
-:EIG01141: 2.1909433 2.1930076 2.1930076 2.1980953 2.1999681
-:EIG01146: 2.2003380 2.2003380 2.2018555 2.2018555 2.2023292
-
-:EIG01151: 2.2067942 2.2078755 2.2078755 2.2085645 2.2088687
-:EIG01156: 2.2088687 2.2088828 2.2088828 2.2099421 2.2099421
-:EIG01161: 2.2100836 2.2111338 2.2117683 2.2117683 2.2120317
-:EIG01166: 2.2126633 2.2137165 2.2137165 2.2149626 2.2167182
-:EIG01171: 2.2167389 2.2167389 2.2183009 2.2183009 2.2199715
-:EIG01176: 2.2202962 2.2202962 2.2206776 2.2206776 2.2211018
-:EIG01181: 2.2216037 2.2216037 2.2223443 2.2223443 2.2231890
-:EIG01186: 2.2247231 2.2252841 2.2252841 2.2286749 2.2307359
-:EIG01191: 2.2431812 2.2432995 2.2432995 2.2433789 2.2433789
-:EIG01196: 2.2446892 2.2447973 2.2447973 2.2488476 2.2488476
-
-:EIG01201: 2.2494682 2.2526361 2.2526361 2.2543177 2.2557296
-:EIG01206: 2.2557296 2.2565947 2.2576862 2.2602554 2.2602554
-:EIG01211: 2.2717455 2.2717455 2.2722565 2.2738826 2.2738826
-:EIG01216: 2.2748623 2.2928084 2.3050105 2.3050105 2.3063915
-:EIG01221: 2.3103162 2.3103162 2.3369097 2.3410529 2.3410529
-:EIG01226: 2.3436546 2.3436546 2.3443620 2.3464333 2.3483975
-:EIG01231: 2.3489617 2.3489617 2.3508961 2.3510612 2.3510612
-:EIG01236: 2.3547775 2.3560266 2.3560266 2.3566504 2.3566504
-:EIG01241: 2.3608080 2.3788536 2.3788536 2.3792476 2.3810189
-:EIG01246: 2.3810189 2.3866314 2.3947396 2.3947566 2.3947566
-
-:EIG01251: 2.3955016 2.3955016 2.3969287 2.3969287 2.3978446
-:EIG01256: 2.3984348 2.3984410 2.3992112 2.3992112 2.3995963
-:EIG01261: 2.3996578 2.3996578 2.4020631 2.4020631 2.4045815
-:EIG01266: 2.4045815 2.4098230 2.4098230 2.4100376 2.4127686
-:EIG01271: 2.4129316 2.4129316 2.4132949 2.4135174 2.4135174
-:EIG01276: 2.4143658 2.4160845 2.4160845 2.4163729 2.4177366
-:EIG01281: 2.4178801 2.4178801 2.4186393 2.4186393 2.4198372
-:EIG01286: 2.4198372 2.4203462 2.4207829 2.4207829 2.4215635
-:EIG01291: 2.4215635 2.4231374 2.4244126 2.4277638 2.4277638
-:EIG01296: 2.4316074 2.4360175 2.4399118 2.4403274 2.4403274
-
-:EIG01301: 2.4408646 2.4422658 2.4422658 2.4424385 2.4424385
-:EIG01306: 2.4430616 2.4430616 2.4447308 2.4510141 2.4510141
-:EIG01311: 2.4520707 2.4521333 2.4521333 2.4541698 2.4557888
-:EIG01316: 2.4557888 2.4605889 2.4619987 2.4620325 2.4620325
-:EIG01321: 2.4672161 2.4679305 2.4679305 2.4689837 2.4689837
-:EIG01326: 2.4696721 2.4713111 2.4713111 2.4725253 2.4729712
-:EIG01331: 2.4729712 2.4752219 2.4752219 2.4780389 2.4804808
-:EIG01336: 2.4830599 2.4830599 2.4838878 2.4889287 2.4906447
-:EIG01341: 2.4906447 2.4912044 2.4912044 2.4971366
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454886 -0.398940 2.00000000
-:BAN00090: 90 -0.437556 -0.396883 2.00000000
-:BAN00091: 91 -0.433543 -0.390945 2.00000000
-:BAN00092: 92 -0.395724 -0.369699 2.00000000
-:BAN00093: 93 -0.383147 -0.307568 2.00000000
-:BAN00094: 94 -0.382629 -0.307568 2.00000000
-:BAN00095: 95 -0.375956 -0.307256 2.00000000
-:BAN00096: 96 -0.340190 -0.299901 2.00000000
-:BAN00097: 97 -0.305811 -0.268422 2.00000000
-:BAN00098: 98 -0.221730 -0.204578 1.89916865
-:BAN00099: 99 -0.205079 -0.193322 0.10083135
-:BAN00100: 100 -0.197497 -0.193322 0.00000000
-:BAN00101: 101 -0.156400 -0.100086 0.00000000
-:BAN00102: 102 -0.099437 -0.071649 0.00000000
-:BAN00103: 103 -0.098582 -0.058625 0.00000000
-:BAN00104: 104 -0.090777 -0.043054 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050366361
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.816191
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6548 1.1372 0.0207 0.0030 0.3773 0.4868 0.2729 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6548 -1.1787 1.1372 -0.6464 0.0207 -0.8170 0.0030 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18518 -5.25026 5.06505 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.969029
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2803 1.2886 -0.7363 0.0302 -0.7466 0.0043 -0.8345
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52690 -0.52653 -2.53492 4.06182 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970777
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2905 0.0300 0.0041 0.4585 0.4827 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2757 1.2905 -0.7285 0.0300 -0.7638 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44022 -0.12037 -2.64110 4.08132 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981087
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0305 -0.7557 0.0042 -0.8502
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20845 -0.19390 -2.29670 4.50515 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982124
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3015 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3015 -0.7218 0.0307 -0.7569 0.0042 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.42008 -2.11272 -2.30736 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993852
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2664 1.3123 -0.7126 0.0309 -0.7649 0.0043 -0.8539
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75630 -1.46786 -2.28845 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987621
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3437 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3058 -0.7277 0.0309 -0.7620 0.0043 -0.8511
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60867 -2.31257 -2.29609 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982334
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3004 -0.7184 0.0309 -0.7431 0.0043 -0.8408
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72014 -2.28921 -2.43093 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984326
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3459 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3036 -0.7212 0.0307 -0.7571 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45216 -2.29245 -2.15972 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983946
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3028 -0.7223 0.0308 -0.7541 0.0043 -0.8490
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62138 -2.30590 -2.31545 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982945
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3012 -0.7154 0.0308 -0.7416 0.0043 -0.8396
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70386 -2.31813 -2.38571 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986332
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3057 -0.7148 0.0307 -0.7524 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19126 -0.05257 -2.21566 4.40695 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988203
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3091 -0.7054 0.0307 -0.7478 0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE 13 = 4.180250 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.879797240
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.901170425 0.000000000 0.000000000 162.901170425
-
-:1S 001: 1S -19.801366119 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.175000429 2.284387573 21.051418399 0.000000000
-
-:1S 002: 1S -19.739661591 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.460044546 -35.211812969 -4.188434867 0.000000000
-
-:1S 003: 1S -19.734661270 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.688363725 -0.959773048 13.654674554 0.000000000
-
-:1S 004: 1S -19.721545622 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.150926855 0.000000000 0.000000000 -5.150926855
-
-:1S 005: 1S -19.719937150 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.613109745 0.000000000 0.000000000 -13.613109745
-
-:1S 006: 1S -19.705251784 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.351189045 0.000000000 0.000000000 1.351189045
-
-:1S 007: 1S -19.720626596 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.296049653 0.000000000 0.000000000 6.296049653
-
-:1S 008: 1S -19.714725093 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.553594787 0.000000000 0.000000000 -6.553594787
-
-:1S 009: 1S -19.718079048 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.349907974 0.000000000 0.000000000 -0.349907974
-
-:1S 010: 1S -19.718105999 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.472928892 0.000000000 0.000000000 -4.472928892
-
-:1S 011: 1S -19.711767359 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.281771539 -3.255145305 -4.159463864 0.000000000
-
-:1S 012: 1S -19.710604659 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700896636 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.755357 0.000000 122.811034 127.566392
-:RTO002: 2 4.608918 0.000000 122.765172 127.374090
-:RTO003: 3 4.608296 0.000000 122.763689 127.371984
-:RTO004: 4 4.606800 0.000000 122.759041 127.365840
-:RTO005: 5 4.605030 0.000000 122.758793 127.363823
-:RTO006: 6 4.605775 0.000000 122.752309 127.358085
-:RTO007: 7 4.610156 0.000000 122.755726 127.365882
-:RTO008: 8 4.610606 0.000000 122.758563 127.369169
-:RTO009: 9 4.604165 0.000000 122.757795 127.361960
-:RTO010: 10 4.607982 0.000000 122.757658 127.365640
-:RTO011: 11 4.610070 0.000000 122.758175 127.368244
-:RTO012: 12 4.601885 0.000000 122.756916 127.358800
-:RTO013: 13 4.590492 0.000000 122.756827 127.347319
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4284088
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8159493
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687853
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705302
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808428
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9818784
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9936059
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873740
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820874
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9840826
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9836996
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9826985
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9860872
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9879569
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4334789
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217357
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693070
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704462
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808145
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813069
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928199
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872428
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819439
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834336
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835660
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825624
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853819
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869895
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069647
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006209
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001718
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000603
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0006895
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009456
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001544
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001667
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007773
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001557
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001579
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008436
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011571
-
-:DIS : CHARGE DISTANCE ( 0.0069647 for atom 1 spin 1) 0.0008443
-:BIG check (qbig,qrms,qtot) 0.232D-02 0.128D-02 0.844D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 36 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70134 DISTAN 1.058E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.606E-02 %
- Step History
- 1 1.5918E-01 1.0212E+00 7.5416E-03 1.0000E+00
- 2 1.5665E-01 9.5541E-01 3.6540E-03 1.0000E+00
- 3 1.5893E-01 1.0158E+00 2.8340E-03 1.0000E+00
- 4 1.5876E-01 9.9302E-01 1.7815E-03 1.0000E+00
- 5 1.5926E-01 9.5463E-01 1.4579E-03 1.0000E+00
- 6 1.6320E-01 1.0084E+00 2.0776E-03 1.0000E+00
- 7 1.6452E-01 1.0097E+00 1.7583E-03 1.0000E+00
- 8 1.6436E-01 1.0097E+00 1.4061E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 28
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 1.405347E+00 0.000000E+00 2.894946E-01 7.858192E+00 9.269624E+00 0.000000E+00
- 2 9.490030E-02 0.000000E+00 2.873469E-01 1.227021E-01 2.197820E-01 0.000000E+00
- 3 4.266524E-03 0.000000E+00 4.264819E-03 1.490971E-02 1.209331E-02 0.000000E+00
- 4 1.219278E-03 0.000000E+00 9.241791E-03 2.735761E-03 4.378980E-03 0.000000E+00
- 5 7.565515E-05 0.000000E+00 7.108259E-03 1.292002E-03 -2.709959E-05 8.144938E-04
- 6 1.585865E-05 0.000000E+00 2.643056E-01 1.677733E-04 -2.709959E-05 -8.144938E-04
- 7 2.731491E-09 0.000000E+00 3.425200E-01 2.195748E-07 3.088347E-07 0.000000E+00
- 8 4.064028E-08 0.000000E+00 3.015429E-01 4.550817E-08 7.384958E-08 0.000000E+00
-
-:INFO : <Y>/<S> 0.353D+01 0.559D+01
-:INFO : Ratio Explained 1.902E-06
-Expected diagonalization 1.1921E-07 2.5000E-04
-:INFO : Singular value 9.332E+00 Weight 1.000E+00 Projections -9.518E-04 2.444E-02
-:INFO : Singular value 2.204E-01 Weight 1.000E+00 Projections 6.668E-04 -7.997E-03
-:INFO : Singular value 1.709E-02 Weight 9.998E-01 Projections 2.024E-02 -1.859E-02
-:INFO : Singular value 4.931E-03 Weight 9.974E-01 Projections 2.046E-02 4.980E-04
-:INFO : Singular value 1.194E-03 Weight 9.580E-01 Projections 2.057E-02 1.032E-02
-:INFO : Singular value 3.468E-04 Weight 6.581E-01 Projections -4.742E-04 1.390E-02
-:INFO : Singular value 3.101E-07 Weight 1.539E-06 Projections -9.139E-05 2.478E-07
-:INFO : Singular value 7.342E-08 Weight 8.625E-08 Projections -7.378E-03 -1.873E-09
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 13.11 3.207E+01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.10 5.519E+02
-:INFOA : Angle MSEC to MSR1 Cauchy 0.97
-:INFO : Bounds 0.165D+00 0.200D+00 0.442D+02 0.165D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 0.987 PRED 0.001 NEXT 0.003 COND 1.17E+00
-:INFOA : Angle MSEC to MSR1 Full 0.18
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 2.115E-03 |PRATT|= 4.846E-02 ANGLE= 31.8 DEGREES
-:DIRQ : |MSR1|= 2.301E-03 |PRATT|= 4.847E-02 ANGLE= 33.1 DEGREES
-:DIR : |MSR1|= 3.125E-03 |PRATT|= 6.854E-02 ANGLE= 32.6 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.165 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4340127
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216664
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692840
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704374
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808047
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813067
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928258
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872329
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819326
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834371
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835552
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825571
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853824
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869950
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707301
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.611 0.000 0.000 -25.611 partial forces
-:FOR002: 2.ATOM 50.675 -50.478 4.455 0.000 partial forces
-:FOR003: 3.ATOM 10.759 -0.005 10.759 0.000 partial forces
-:FOR004: 4.ATOM 6.467 -5.346 -3.639 0.000 partial forces
-:FOR005: 5.ATOM 4.003 0.000 0.000 4.003 partial forces
-:FOR006: 6.ATOM 34.490 0.000 0.000 34.490 partial forces
-:FOR007: 7.ATOM 2.678 0.000 0.000 -2.678 partial forces
-:FOR008: 8.ATOM 9.029 0.000 0.000 -9.029 partial forces
-:FOR009: 9.ATOM 4.808 0.000 0.000 4.808 partial forces
-:FOR010: 10.ATOM 0.711 0.000 0.000 0.711 partial forces
-:FOR011: 11.ATOM 1.823 0.000 0.000 1.823 partial forces
-:FOR012: 12.ATOM 3.338 1.855 2.775 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.805 22.180 0.000 partial forces
-:FCA002: 2.ATOM -50.478 4.455 0.000 partial forces
-:FCA003: 3.ATOM -0.005 10.759 0.000 partial forces
-:FCA004: 4.ATOM -5.346 -3.639 0.000 partial forces
-:FCA005: 5.ATOM 2.001 3.466 0.000 partial forces
-:FCA006: 6.ATOM 17.245 29.870 0.000 partial forces
-:FCA007: 7.ATOM -2.678 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.515 -7.819 0.000 partial forces
-:FCA009: 9.ATOM 4.808 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.355 0.615 0.000 partial forces
-:FCA011: 11.ATOM 1.823 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.855 2.775 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.786428032 14.786428032 0.000000000 partial forces
-:FGL002: 2.ATOM -58.287483063 -24.688391796 0.000000000 partial forces
-:FGL003: 3.ATOM -0.005980941 10.755698838 0.000000000 partial forces
-:FGL004: 4.ATOM -6.172714672 -6.725183693 0.000000000 partial forces
-:FGL005: 5.ATOM 2.310962903 4.621925806 0.000000000 partial forces
-:FGL006: 6.ATOM 19.913077517 39.826155035 0.000000000 partial forces
-:FGL007: 7.ATOM -3.092313900 -1.546156950 0.000000000 partial forces
-:FGL008: 8.ATOM -5.212924523 -10.425849046 0.000000000 partial forces
-:FGL009: 9.ATOM 5.551755843 2.775877922 0.000000000 partial forces
-:FGL010: 10.ATOM 0.410234467 0.820468933 0.000000000 partial forces
-:FGL011: 11.ATOM 2.104730330 1.052365165 0.000000000 partial forces
-:FGL012: 12.ATOM 2.142311321 3.846431651 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE038: 38. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11499E+01
-:EFG001: EFG = 4.76932 *10**21 V / m**2
- V20 TOT/SRF= 4.13036 0.19458
- V22 TOT/SRF= 1.25384 -1.00322
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.13083 0.00000 0.00000 -1.13083 0.00000 0.00000
- 0.00000 -3.63850 0.00000 0.00000 -3.63850 0.00000
- 0.00000 0.00000 4.76932 0.00000 0.00000 4.76932
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52579
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11751E+01
-:EFG002: EFG = 2.22187 *10**21 V / m**2
- V20 TOT/SRF= 1.92419 -1.05281
- V22 TOT/SRF= 0.36893 -0.09775
- V22M TOT/SRF= -0.54524 -0.04474
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74200 -0.54524 0.00000 -0.45261 0.00000 0.00000
- -0.54524 -1.47986 0.00000 0.00000 -1.76926 0.00000
- 0.00000 0.00000 2.22187 0.00000 0.00000 2.22187
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5308 0.0000
- -0.5308 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 28.0
-
-:ETA002: ASYMM. ETA = 0.59259
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.30977 *10**21 V / m**2
- V20 TOT/SRF= 2.00032 -1.00585
- V22 TOT/SRF= 0.54434 -0.00438
- V22M TOT/SRF= -0.09179 0.02151
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61054 -0.09179 0.00000 -0.60286 0.00000 0.00000
- -0.09179 -1.69923 0.00000 0.00000 -1.70691 0.00000
- 0.00000 0.00000 2.30977 0.00000 0.00000 2.30977
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0837 0.0000
- -0.0837 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47799
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.69985 *10**21 V / m**2
- V20 TOT/SRF= 2.33814 -0.99704
- V22 TOT/SRF= 0.03092 -0.01047
- V22M TOT/SRF= -0.18148 -0.00031
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31901 -0.18148 0.00000 -1.16583 0.00000 0.00000
- -0.18148 -1.38084 0.00000 0.00000 -1.53402 0.00000
- 0.00000 0.00000 2.69985 0.00000 0.00000 2.69985
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8441 0.0000
- -0.8441 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.2
-
-:ETA004: ASYMM. ETA = 0.13638
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11641E+01
-:EFG005: EFG = 2.63432 *10**21 V / m**2
- V20 TOT/SRF= -1.21699 0.50203
- V22 TOT/SRF= 1.93169 -0.86210
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63432 0.00000 0.00000 2.63432 0.00000 0.00000
- 0.00000 -1.22907 0.00000 0.00000 -1.22907 0.00000
- 0.00000 0.00000 -1.40526 0.00000 0.00000 -1.40526
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06688
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90325 *10**21 V / m**2
- V20 TOT/SRF= -1.16059 0.53941
- V22 TOT/SRF= 1.23318 -0.95301
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90325 0.00000 0.00000 1.90325 0.00000 0.00000
- 0.00000 -0.56311 0.00000 0.00000 -0.56311 0.00000
- 0.00000 0.00000 -1.34014 0.00000 0.00000 -1.34014
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40826
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77939 *10**21 V / m**2
- V20 TOT/SRF= -1.21845 0.48675
- V22 TOT/SRF= 2.07592 -0.88583
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77939 0.00000 0.00000 2.77939 0.00000 0.00000
- 0.00000 -1.37245 0.00000 0.00000 -1.37245 0.00000
- 0.00000 0.00000 -1.40694 0.00000 0.00000 -1.40694
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01241
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91618 *10**21 V / m**2
- V20 TOT/SRF= -1.30506 0.50419
- V22 TOT/SRF= 2.16270 -0.84690
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91618 0.00000 0.00000 2.91618 0.00000 0.00000
- 0.00000 -1.40922 0.00000 0.00000 -1.40922 0.00000
- 0.00000 0.00000 -1.50696 0.00000 0.00000 -1.50696
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03351
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66292 *10**21 V / m**2
- V20 TOT/SRF= -1.09735 0.50150
- V22 TOT/SRF= 2.02936 -0.86354
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66292 0.00000 0.00000 2.66292 0.00000 0.00000
- 0.00000 -1.39581 0.00000 0.00000 -1.39581 0.00000
- 0.00000 0.00000 -1.26711 0.00000 0.00000 -1.26711
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04833
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81702 *10**21 V / m**2
- V20 TOT/SRF= -1.22283 0.49598
- V22 TOT/SRF= 2.11102 -0.85693
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81702 0.00000 0.00000 2.81702 0.00000 0.00000
- 0.00000 -1.40502 0.00000 0.00000 -1.40502 0.00000
- 0.00000 0.00000 -1.41201 0.00000 0.00000 -1.41201
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90269 *10**21 V / m**2
- V20 TOT/SRF= -1.29124 0.48536
- V22 TOT/SRF= 2.15719 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90269 0.00000 0.00000 2.90269 0.00000 0.00000
- 0.00000 -1.41170 0.00000 0.00000 -1.41170 0.00000
- 0.00000 0.00000 -1.49099 0.00000 0.00000 -1.49099
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02732
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61232 *10**21 V / m**2
- V20 TOT/SRF= 2.26234 -1.00634
- V22 TOT/SRF= 0.02303 0.01017
- V22M TOT/SRF= -0.04281 0.00485
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28313 -0.04281 0.00000 -1.25755 0.00000 0.00000
- -0.04281 -1.32919 0.00000 0.00000 -1.35477 0.00000
- 0.00000 0.00000 2.61232 0.00000 0.00000 2.61232
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5975 0.0000
- -0.5975 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03721
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11490E+01
-:EFG013: EFG = 2.38463 *10**21 V / m**2
- V20 TOT/SRF= 2.06515 -1.02362
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19232 0.00000 0.00000 -1.19232 0.00000 0.00000
- 0.00000 -1.19232 0.00000 0.00000 -1.19232 0.00000
- 0.00000 0.00000 2.38463 0.00000 0.00000 2.38463
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 189.258008100 0.000000000 0.000000000 -189.258008100
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.470954789 -52.844820799 -16.865697137 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.423008511 35.380592998 14.984699602 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.910501532 -4.403542325 -17.360728099 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.211286988 0.000000000 0.000000000 9.211286988
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.178120651 0.000000000 0.000000000 48.178120651
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.000208487 0.000000000 0.000000000 -4.000208487
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.241736408 0.000000000 0.000000000 -15.241736408
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.381317336 0.000000000 0.000000000 11.381317336
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.029923496 0.000000000 0.000000000 1.029923496
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.320773274 0.000000000 0.000000000 6.320773274
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.621586634 5.132631729 6.927326152 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707907E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8707907E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903564E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7903564E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907516E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907516E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866931E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866931E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894202E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894202E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146633E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146633E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893031E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893031E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884173E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884173E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912433E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912433E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889988E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889988E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887296E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887296E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955360E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955360E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977399E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977399E-03
-:DEN : DENSITY INTEGRAL = -1608.20264604 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69373 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83355 -2.69373 -1.13982 v5,v5c,v5x -0.00894 0.12968 -0.13862
-:VZERY:v0,v0c,v0x -0.17543 0.00000 -0.17543 v5,v5c,v5x -0.17543 0.00000 -0.17543
-:VZERX:v0,v0c,v0x -0.27552 -0.08303 -0.19249 v5,v5c,v5x -0.12032 0.04147 -0.16179
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1790
- APW+lo
-:E1_0001: E( 1)= -0.6460
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2760
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7210
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4050
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7050
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642759 -1.6011606 -1.6011606 -1.5965177 -1.5965177
-:EIG00006: -1.5954858 -1.5630897 -1.4624919 -1.4616629 -1.4616629
-:EIG00011: -1.4551704 -1.4551704 -1.4313758 -1.3947954 -1.3947954
-:EIG00016: -1.3932435 -1.3868291 -1.3868291 -1.3284532 -1.2344352
-:EIG00021: -1.2327852 -1.2327852 -1.2292521 -1.2292521 -1.1866140
-:EIG00026: -1.1573382 -1.1571187 -1.1571187 -1.1371046 -1.1371046
-:EIG00031: -1.0990682 -1.0580248 -1.0569644 -1.0569644 -1.0364818
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-:EIG01196: 2.2446973 2.2448592 2.2448592 2.2491317 2.2491317
-
-:EIG01201: 2.2500437 2.2527345 2.2527345 2.2545211 2.2558469
-:EIG01206: 2.2558469 2.2566874 2.2577338 2.2604427 2.2604427
-:EIG01211: 2.2718149 2.2718149 2.2723601 2.2739491 2.2739491
-:EIG01216: 2.2751701 2.2932280 2.3049763 2.3049763 2.3067126
-:EIG01221: 2.3104069 2.3104069 2.3370048 2.3411012 2.3411012
-:EIG01226: 2.3436482 2.3436482 2.3443333 2.3465567 2.3486247
-:EIG01231: 2.3490005 2.3490005 2.3511542 2.3512187 2.3512187
-:EIG01236: 2.3547446 2.3560363 2.3560363 2.3565726 2.3565726
-:EIG01241: 2.3611136 2.3789586 2.3789586 2.3793812 2.3810311
-:EIG01246: 2.3810311 2.3868646 2.3945604 2.3948239 2.3948239
-
-:EIG01251: 2.3955431 2.3955431 2.3970224 2.3970224 2.3983061
-:EIG01256: 2.3985343 2.3989225 2.3992319 2.3992319 2.3997748
-:EIG01261: 2.3998612 2.3998612 2.4021765 2.4021765 2.4046194
-:EIG01266: 2.4046194 2.4100507 2.4100507 2.4101349 2.4127985
-:EIG01271: 2.4130602 2.4130602 2.4133189 2.4135320 2.4135320
-:EIG01276: 2.4143641 2.4161157 2.4161157 2.4165872 2.4178314
-:EIG01281: 2.4180004 2.4180004 2.4186628 2.4186628 2.4199190
-:EIG01286: 2.4199190 2.4203926 2.4208944 2.4208944 2.4216659
-:EIG01291: 2.4216659 2.4232316 2.4243846 2.4279170 2.4279170
-:EIG01296: 2.4319055 2.4360555 2.4400351 2.4403422 2.4403422
-
-:EIG01301: 2.4411417 2.4423189 2.4423189 2.4424673 2.4424673
-:EIG01306: 2.4433090 2.4433090 2.4453350 2.4510331 2.4510331
-:EIG01311: 2.4521927 2.4524166 2.4524166 2.4542509 2.4559352
-:EIG01316: 2.4559352 2.4607551 2.4620325 2.4620742 2.4620742
-:EIG01321: 2.4672868 2.4679559 2.4679559 2.4690330 2.4690330
-:EIG01326: 2.4696845 2.4713381 2.4713381 2.4726052 2.4729859
-:EIG01331: 2.4729859 2.4751934 2.4751934 2.4781240 2.4804799
-:EIG01336: 2.4830615 2.4830615 2.4838960 2.4889513 2.4906540
-:EIG01341: 2.4906540 2.4912518 2.4912518 2.4971722
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454898 -0.398947 2.00000000
-:BAN00090: 90 -0.437564 -0.396892 2.00000000
-:BAN00091: 91 -0.433552 -0.390956 2.00000000
-:BAN00092: 92 -0.395752 -0.369702 2.00000000
-:BAN00093: 93 -0.383145 -0.307571 2.00000000
-:BAN00094: 94 -0.382645 -0.307571 2.00000000
-:BAN00095: 95 -0.375961 -0.307272 2.00000000
-:BAN00096: 96 -0.340196 -0.299915 2.00000000
-:BAN00097: 97 -0.305825 -0.268475 2.00000000
-:BAN00098: 98 -0.221774 -0.204812 1.89900698
-:BAN00099: 99 -0.205326 -0.193562 0.10099302
-:BAN00100: 100 -0.197740 -0.193562 0.00000000
-:BAN00101: 101 -0.156421 -0.100100 0.00000000
-:BAN00102: 102 -0.099445 -0.071657 0.00000000
-:BAN00103: 103 -0.098576 -0.058633 0.00000000
-:BAN00104: 104 -0.090799 -0.043047 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2052822532
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.828157
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1462 0.0208 0.0030 0.3751 0.4869 0.2842 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1748 1.1462 -0.6431 0.0208 -0.8145 0.0030 -0.8276
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45229 -5.10181 4.64951 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970099
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2799 1.2893 -0.7361 0.0303 -0.7446 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53570 -0.50798 -2.55061 4.08629 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970597
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7287 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48392 -0.12203 -2.64818 4.13209 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981023
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21184 -0.19205 -2.30304 4.51488 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980938
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7223 0.0307 -0.7569 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46486 -2.13427 -2.33058 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992221
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2663 1.3106 -0.7132 0.0309 -0.7649 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83872 -1.51977 -2.31897 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987341
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4810 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61800 -2.31744 -2.30056 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982027
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72901 -2.29399 -2.43502 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.982983
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49733 -2.31469 -2.18267 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983661
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3421 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62988 -2.31010 -2.31980 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982658
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71168 -2.32200 -2.38968 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984869
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7524 0.0042 -0.8478
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21620 -0.05213 -2.23996 4.45618 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986194
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3513 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2591 1.3071 -0.7061 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.245600 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.883061724
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.589721626 0.000000000 0.000000000 163.589721626
-
-:1S 001: 1S -19.801671768 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.327230086 2.236950424 21.209592074 0.000000000
-
-:1S 002: 1S -19.739771871 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.587225011 -35.339280159 -4.193550033 0.000000000
-
-:1S 003: 1S -19.734696026 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.733518389 -0.967489626 13.699397474 0.000000000
-
-:1S 004: 1S -19.721547695 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.180106470 0.000000000 0.000000000 -5.180106470
-
-:1S 005: 1S -19.719918164 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.675131569 0.000000000 0.000000000 -13.675131569
-
-:1S 006: 1S -19.705260634 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.324114158 0.000000000 0.000000000 1.324114158
-
-:1S 007: 1S -19.720645567 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.253172070 0.000000000 0.000000000 6.253172070
-
-:1S 008: 1S -19.714720051 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.574227112 0.000000000 0.000000000 -6.574227112
-
-:1S 009: 1S -19.718055306 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.340283329 0.000000000 0.000000000 -0.340283329
-
-:1S 010: 1S -19.718100851 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.485852520 0.000000000 0.000000000 -4.485852520
-
-:1S 011: 1S -19.711733884 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.291465033 -3.265899483 -4.163352347 0.000000000
-
-:1S 012: 1S -19.710573286 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700836450 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.778367 0.000000 122.811091 127.589458
-:RTO002: 2 4.611258 0.000000 122.765187 127.376445
-:RTO003: 3 4.610190 0.000000 122.763697 127.373886
-:RTO004: 4 4.607476 0.000000 122.759048 127.366524
-:RTO005: 5 4.605629 0.000000 122.758795 127.364424
-:RTO006: 6 4.606396 0.000000 122.752315 127.358711
-:RTO007: 7 4.610186 0.000000 122.755732 127.365918
-:RTO008: 8 4.610602 0.000000 122.758569 127.369172
-:RTO009: 9 4.604245 0.000000 122.757795 127.362040
-:RTO010: 10 4.607990 0.000000 122.757664 127.365654
-:RTO011: 11 4.610077 0.000000 122.758176 127.368254
-:RTO012: 12 4.601865 0.000000 122.756918 127.358783
-:RTO013: 13 4.590445 0.000000 122.756825 127.347270
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4143322
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8279164
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698531
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703506
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807764
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9806927
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9919741
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9870950
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817809
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827381
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834144
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824119
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846226
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859473
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4340127
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216664
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692840
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704374
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808047
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813067
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928258
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872329
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819326
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834371
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835552
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825571
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853824
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869950
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0075208
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006762
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001760
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000571
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007396
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0010234
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001613
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001754
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008362
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001633
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001677
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0009080
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0012520
-
-:DIS : CHARGE DISTANCE ( 0.0075208 for atom 1 spin 1) 0.0009085
-:BIG check (qbig,qrms,qtot) 0.251D-02 0.138D-02 0.909D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 37 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70132 DISTAN 1.144E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33950 DISTAN 3.896E-02 %
- Step History
- 1 1.5665E-01 9.5541E-01 3.6540E-03 1.0000E+00
- 2 1.5893E-01 1.0158E+00 2.8340E-03 1.0000E+00
- 3 1.5876E-01 9.9302E-01 1.7815E-03 1.0000E+00
- 4 1.5926E-01 9.5463E-01 1.4579E-03 1.0000E+00
- 5 1.6320E-01 1.0084E+00 2.0776E-03 1.0000E+00
- 6 1.6452E-01 1.0097E+00 1.7583E-03 1.0000E+00
- 7 1.6436E-01 9.8742E-01 1.4061E-03 1.0000E+00
- 8 1.6532E-01 9.8742E-01 3.3945E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 29
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 1.971302E+00 0.000000E+00 2.875230E-02 7.992106E+00 9.956154E+00 0.000000E+00
- 2 1.279191E-03 0.000000E+00 6.319277E-01 5.739517E-03 1.148608E-02 0.000000E+00
- 3 2.625263E-04 0.000000E+00 6.200633E-01 1.832314E-03 4.660142E-03 0.000000E+00
- 4 6.691448E-05 0.000000E+00 6.168223E-01 3.199696E-04 6.085340E-04 0.000000E+00
- 5 1.339767E-06 0.000000E+00 1.781831E-02 2.522999E-06 3.075930E-06 0.000000E+00
- 6 3.853020E-08 0.000000E+00 1.885342E-02 1.013843E-07 1.000547E-07 0.000000E+00
- 7 3.640447E-09 0.000000E+00 2.020277E-02 2.447488E-08 8.526894E-10 0.000000E+00
- 8 1.674036E-10 0.000000E+00 1.847195E-02 6.045399E-10 3.716409E-08 0.000000E+00
-
-:INFO : <Y>/<S> 0.222D+01 0.405D+01
-:INFO : Ratio Explained 1.312E-07
-Expected diagonalization 2.5000E-04 2.5000E-04
-:INFO : Singular value 1.022E+01 Weight 1.000E+00 Projections 1.497E-02 -2.618E-02
-:INFO : Singular value 1.432E-02 Weight 9.997E-01 Projections 5.530E-04 1.700E-02
-:INFO : Singular value 3.652E-03 Weight 9.953E-01 Projections -1.910E-03 9.967E-03
-:INFO : Singular value 6.070E-04 Weight 8.550E-01 Projections 2.354E-03 -2.022E-03
-:INFO : Singular value 3.102E-06 Weight 1.540E-04 Projections 1.446E-02 -1.577E-06
-:INFO : Singular value 1.072E-07 Weight 1.838E-07 Projections 1.460E-02 4.845E-09
-:INFO : Singular value 3.443E-08 Weight 1.897E-08 Projections 1.452E-02 6.427E-09
-:INFO : Singular value 8.513E-10 Weight 1.160E-11 Projections 1.453E-02 1.595E-11
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 0.00 2.532E+01
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.16 2.339E+02
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.159D+00 0.200D+00 0.150D+03 0.159D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 1.081 PRED 0.003 NEXT 0.001 COND 1.28E+00
-:INFOA : Angle MSEC to MSR1 Full 0.86
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.719E-03 |PRATT|= 5.239E-02 ANGLE= 31.9 DEGREES
-:DIRQ : |MSR1|= 1.866E-03 |PRATT|= 5.237E-02 ANGLE= 33.2 DEGREES
-:DIR : |MSR1|= 2.537E-03 |PRATT|= 7.407E-02 ANGLE= 32.6 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.159 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4336017
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217208
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693024
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704443
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808124
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813064
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928200
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872407
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819415
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834338
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835638
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825611
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853815
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869901
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22708455
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.668 0.000 0.000 -25.668 partial forces
-:FOR002: 2.ATOM 50.794 -50.608 4.344 0.000 partial forces
-:FOR003: 3.ATOM 10.791 0.041 10.791 0.000 partial forces
-:FOR004: 4.ATOM 6.500 -5.371 -3.661 0.000 partial forces
-:FOR005: 5.ATOM 4.031 0.000 0.000 4.031 partial forces
-:FOR006: 6.ATOM 34.503 0.000 0.000 34.503 partial forces
-:FOR007: 7.ATOM 2.676 0.000 0.000 -2.676 partial forces
-:FOR008: 8.ATOM 8.989 0.000 0.000 -8.989 partial forces
-:FOR009: 9.ATOM 4.807 0.000 0.000 4.807 partial forces
-:FOR010: 10.ATOM 0.690 0.000 0.000 0.690 partial forces
-:FOR011: 11.ATOM 1.835 0.000 0.000 1.835 partial forces
-:FOR012: 12.ATOM 3.335 1.867 2.764 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.834 22.229 0.000 partial forces
-:FCA002: 2.ATOM -50.608 4.344 0.000 partial forces
-:FCA003: 3.ATOM 0.041 10.791 0.000 partial forces
-:FCA004: 4.ATOM -5.371 -3.661 0.000 partial forces
-:FCA005: 5.ATOM 2.016 3.491 0.000 partial forces
-:FCA006: 6.ATOM 17.251 29.880 0.000 partial forces
-:FCA007: 7.ATOM -2.676 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.494 -7.784 0.000 partial forces
-:FCA009: 9.ATOM 4.807 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.345 0.597 0.000 partial forces
-:FCA011: 11.ATOM 1.835 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.867 2.764 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.819592105 14.819592105 0.000000000 partial forces
-:FGL002: 2.ATOM -58.436935168 -24.874572647 0.000000000 partial forces
-:FGL003: 3.ATOM 0.047703957 10.815001548 0.000000000 partial forces
-:FGL004: 4.ATOM -6.201933485 -6.762297368 0.000000000 partial forces
-:FGL005: 5.ATOM 2.327403157 4.654806314 0.000000000 partial forces
-:FGL006: 6.ATOM 19.920310034 39.840620069 0.000000000 partial forces
-:FGL007: 7.ATOM -3.090087562 -1.545043781 0.000000000 partial forces
-:FGL008: 8.ATOM -5.189550040 -10.379100080 0.000000000 partial forces
-:FGL009: 9.ATOM 5.550749670 2.775374835 0.000000000 partial forces
-:FGL010: 10.ATOM 0.398163936 0.796327872 0.000000000 partial forces
-:FGL011: 11.ATOM 2.118783983 1.059391991 0.000000000 partial forces
-:FGL012: 12.ATOM 2.155516729 3.841732170 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE039: 39. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11497E+01
-:EFG001: EFG = 4.75750 *10**21 V / m**2
- V20 TOT/SRF= 4.12012 0.19360
- V22 TOT/SRF= 1.25701 -1.00287
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.12174 0.00000 0.00000 -1.12174 0.00000 0.00000
- 0.00000 -3.63576 0.00000 0.00000 -3.63576 0.00000
- 0.00000 0.00000 4.75750 0.00000 0.00000 4.75750
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.52843
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22300 *10**21 V / m**2
- V20 TOT/SRF= 1.92517 -1.05263
- V22 TOT/SRF= 0.36906 -0.09772
- V22M TOT/SRF= -0.54408 -0.04465
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74244 -0.54408 0.00000 -0.45406 0.00000 0.00000
- -0.54408 -1.48056 0.00000 0.00000 -1.76894 0.00000
- 0.00000 0.00000 2.22300 0.00000 0.00000 2.22300
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5300 0.0000
- -0.5300 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59149
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31132 *10**21 V / m**2
- V20 TOT/SRF= 2.00167 -1.00570
- V22 TOT/SRF= 0.54327 -0.00449
- V22M TOT/SRF= -0.09181 0.02150
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61239 -0.09181 0.00000 -0.60469 0.00000 0.00000
- -0.09181 -1.69893 0.00000 0.00000 -1.70663 0.00000
- 0.00000 0.00000 2.31132 0.00000 0.00000 2.31132
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0839 0.0000
- -0.0839 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47676
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70005 *10**21 V / m**2
- V20 TOT/SRF= 2.33832 -0.99700
- V22 TOT/SRF= 0.03098 -0.01046
- V22M TOT/SRF= -0.18115 -0.00028
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31905 -0.18115 0.00000 -1.16625 0.00000 0.00000
- -0.18115 -1.38101 0.00000 0.00000 -1.53381 0.00000
- 0.00000 0.00000 2.70005 0.00000 0.00000 2.70005
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8435 0.0000
- -0.8435 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13613
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63507 *10**21 V / m**2
- V20 TOT/SRF= -1.21721 0.50200
- V22 TOT/SRF= 1.93232 -0.86203
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63507 0.00000 0.00000 2.63507 0.00000 0.00000
- 0.00000 -1.22956 0.00000 0.00000 -1.22956 0.00000
- 0.00000 0.00000 -1.40551 0.00000 0.00000 -1.40551
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06677
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90547 *10**21 V / m**2
- V20 TOT/SRF= -1.16092 0.53934
- V22 TOT/SRF= 1.23521 -0.95279
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90547 0.00000 0.00000 1.90547 0.00000 0.00000
- 0.00000 -0.56495 0.00000 0.00000 -0.56495 0.00000
- 0.00000 0.00000 -1.34052 0.00000 0.00000 -1.34052
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40703
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77921 *10**21 V / m**2
- V20 TOT/SRF= -1.21823 0.48676
- V22 TOT/SRF= 2.07586 -0.88582
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77921 0.00000 0.00000 2.77921 0.00000 0.00000
- 0.00000 -1.37251 0.00000 0.00000 -1.37251 0.00000
- 0.00000 0.00000 -1.40669 0.00000 0.00000 -1.40669
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01230
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91606 *10**21 V / m**2
- V20 TOT/SRF= -1.30519 0.50417
- V22 TOT/SRF= 2.16250 -0.84691
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91606 0.00000 0.00000 2.91606 0.00000 0.00000
- 0.00000 -1.40895 0.00000 0.00000 -1.40895 0.00000
- 0.00000 0.00000 -1.50711 0.00000 0.00000 -1.50711
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03366
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66382 *10**21 V / m**2
- V20 TOT/SRF= -1.09789 0.50145
- V22 TOT/SRF= 2.02995 -0.86348
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66382 0.00000 0.00000 2.66382 0.00000 0.00000
- 0.00000 -1.39608 0.00000 0.00000 -1.39608 0.00000
- 0.00000 0.00000 -1.26774 0.00000 0.00000 -1.26774
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04818
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81672 *10**21 V / m**2
- V20 TOT/SRF= -1.22271 0.49599
- V22 TOT/SRF= 2.11079 -0.85695
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81672 0.00000 0.00000 2.81672 0.00000 0.00000
- 0.00000 -1.40486 0.00000 0.00000 -1.40486 0.00000
- 0.00000 0.00000 -1.41186 0.00000 0.00000 -1.41186
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90261 *10**21 V / m**2
- V20 TOT/SRF= -1.29113 0.48537
- V22 TOT/SRF= 2.15717 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90261 0.00000 0.00000 2.90261 0.00000 0.00000
- 0.00000 -1.41174 0.00000 0.00000 -1.41174 0.00000
- 0.00000 0.00000 -1.49087 0.00000 0.00000 -1.49087
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02726
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61288 *10**21 V / m**2
- V20 TOT/SRF= 2.26282 -1.00628
- V22 TOT/SRF= 0.02297 0.01016
- V22M TOT/SRF= -0.04271 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28347 -0.04271 0.00000 -1.25794 0.00000 0.00000
- -0.04271 -1.32941 0.00000 0.00000 -1.35493 0.00000
- 0.00000 0.00000 2.61288 0.00000 0.00000 2.61288
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5977 0.0000
- -0.5977 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03712
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38537 *10**21 V / m**2
- V20 TOT/SRF= 2.06579 -1.02355
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19268 0.00000 0.00000 -1.19268 0.00000 0.00000
- 0.00000 -1.19268 0.00000 0.00000 -1.19268 0.00000
- 0.00000 0.00000 2.38537 0.00000 0.00000 2.38537
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.623501199 0.000000000 0.000000000 -188.623501199
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.341102355 -52.776981039 -16.650161628 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.280243399 35.238823699 14.953338725 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.853652753 -4.390500114 -17.305387178 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.164501866 0.000000000 0.000000000 9.164501866
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.117816351 0.000000000 0.000000000 48.117816351
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.024582953 0.000000000 0.000000000 -4.024582953
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.309539910 0.000000000 0.000000000 -15.309539910
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.364833888 0.000000000 0.000000000 11.364833888
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.055201464 0.000000000 0.000000000 1.055201464
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.301437516 0.000000000 0.000000000 6.301437516
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.615245654 5.114170801 6.933088395 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708063E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708063E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904199E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904199E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907164E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7907164E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866909E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866909E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894082E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7894082E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146419E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146419E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893074E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893074E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884319E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884319E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912394E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912394E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889969E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889969E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887351E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887351E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955303E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955303E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977340E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977340E-03
-:DEN : DENSITY INTEGRAL = -1608.20703536 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69370 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83347 -2.69370 -1.13977 v5,v5c,v5x -0.00885 0.12968 -0.13853
-:VZERY:v0,v0c,v0x -0.17551 0.00000 -0.17551 v5,v5c,v5x -0.17551 0.00000 -0.17551
-:VZERX:v0,v0c,v0x -0.27547 -0.08304 -0.19243 v5,v5c,v5x -0.12045 0.04148 -0.16192
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4053
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642742 -1.6011453 -1.6011453 -1.5965143 -1.5965143
-:EIG00006: -1.5955066 -1.5630488 -1.4624820 -1.4616544 -1.4616544
-:EIG00011: -1.4551581 -1.4551581 -1.4313803 -1.3947793 -1.3947793
-:EIG00016: -1.3932435 -1.3868154 -1.3868154 -1.3284190 -1.2344138
-:EIG00021: -1.2327855 -1.2327855 -1.2292329 -1.2292329 -1.1866090
-:EIG00026: -1.1573304 -1.1571091 -1.1571091 -1.1370940 -1.1370940
-:EIG00031: -1.0990524 -1.0580177 -1.0569522 -1.0569522 -1.0364603
-:EIG00036: -1.0364603 -0.9591686 -0.8804926 -0.8804926 -0.8804266
-:EIG00041: -0.8739419 -0.8739419 -0.8673637 -0.8658388 -0.8631947
-:EIG00046: -0.8631947 -0.8283189 -0.8283189 -0.7741927 -0.7624639
-
-:EIG00051: -0.7587026 -0.7568599 -0.7568599 -0.7294296 -0.7294296
-:EIG00056: -0.7132320 -0.6844094 -0.6844094 -0.6806276 -0.6806276
-:EIG00061: -0.6804070 -0.6698493 -0.6688540 -0.6688540 -0.6653747
-:EIG00066: -0.6653747 -0.6652941 -0.6650312 -0.6626120 -0.6626120
-:EIG00071: -0.6467462 -0.5840164 -0.5840164 -0.5427070 -0.5360951
-:EIG00076: -0.5360951 -0.5323472 -0.5256715 -0.5245105 -0.5245105
-:EIG00081: -0.5217640 -0.5217640 -0.5117911 -0.4979043 -0.4566887
-:EIG00086: -0.4566887 -0.4563121 -0.4548897 -0.4548897 -0.4335466
-:EIG00091: -0.4335466 -0.3957307 -0.3075703 -0.3075703 -0.3072603
-:EIG00096: -0.3058152 -0.3058152 -0.2210599 -0.1933687 -0.1933687
-
-:EIG00101: -0.1000901 -0.0985818 -0.0985818 -0.0907824 -0.0907824
-:EIG00106: -0.0374346 0.0420612 0.0420612 0.0468426 0.0489775
-:EIG00111: 0.0525013 0.0525013 0.1019740 0.1090065 0.1093012
-:EIG00116: 0.1411083 0.1411352 0.1411352 0.1441378 0.1441378
-:EIG00121: 0.1535192 0.1722711 0.1792895 0.1792895 0.1855585
-:EIG00126: 0.1855585 0.1886529 0.1977026 0.1984226 0.1984226
-:EIG00131: 0.2001771 0.2001771 0.2012144 0.2039441 0.2064274
-:EIG00136: 0.2064274 0.2067500 0.2067500 0.2087113 0.2133764
-:EIG00141: 0.2819979 0.2826166 0.2845336 0.2845336 0.2851180
-:EIG00146: 0.2851180 0.3069166 0.3078113 0.3078113 0.3099299
-
-:EIG00151: 0.3099299 0.3130420 0.3251568 0.3307940 0.3313960
-:EIG00156: 0.3313960 0.3332553 0.3332553 0.3383279 0.3393314
-:EIG00161: 0.3393314 0.3402096 0.3431192 0.3465959 0.3465959
-:EIG00166: 0.3669622 0.3870367 0.3893497 0.3893497 0.3894142
-:EIG00171: 0.3897555 0.3897555 0.3927722 0.3995532 0.3995532
-:EIG00176: 0.4007445 0.4007445 0.4010791 0.4023180 0.4059400
-:EIG00181: 0.4059400 0.4064887 0.4100354 0.4100354 0.4247972
-:EIG00186: 0.4263393 0.4263393 0.4281462 0.4281462 0.4285735
-:EIG00191: 0.4338526 0.4338526 0.4344355 0.4344355 0.4347759
-:EIG00196: 0.4389523 0.4419803 0.4501235 0.4501235 0.4618722
-
-:EIG00201: 0.4618722 0.4654766 0.4654766 0.4656255 0.4731185
-:EIG00206: 0.4731185 0.4739187 0.4739187 0.4741254 0.4744736
-:EIG00211: 0.4811720 0.4825536 0.4825536 0.4850330 0.4850330
-:EIG00216: 0.4875642 0.4876250 0.4876250 0.4880473 0.4880473
-:EIG00221: 0.4882768 0.4885408 0.4958757 0.4973419 0.4973419
-:EIG00226: 0.4988295 0.4988295 0.4990913 0.5006006 0.5006006
-:EIG00231: 0.5017993 0.5023297 0.5023297 0.5062450 0.5571927
-:EIG00236: 0.5692342 0.5713522 0.5713522 0.5714413 0.5721088
-:EIG00241: 0.5721088 0.5939317 0.5969431 0.5972814 0.5972814
-:EIG00246: 0.5987618 0.5987618 0.5997067 0.6014206 0.6014206
-
-:EIG00251: 0.6051846 0.6051846 0.6056446 0.6067266 0.6070671
-:EIG00256: 0.6184939 0.6184939 0.6191399 0.6193386 0.6193386
-:EIG00261: 0.6193450 0.6241826 0.6264838 0.6264838 0.6307659
-:EIG00266: 0.6312016 0.6312016 0.6325345 0.6358317 0.6358317
-:EIG00271: 0.6462616 0.6473642 0.6473642 0.6508183 0.6508183
-:EIG00276: 0.6511233 0.6522420 0.6522420 0.6664183 0.6747177
-:EIG00281: 0.6747177 0.6751236 0.6751236 0.6756460 0.6757918
-:EIG00286: 0.6818742 0.6870586 0.6870586 0.6882100 0.6882100
-:EIG00291: 0.6890398 0.6895745 0.6895745 0.6921077 0.6935046
-:EIG00296: 0.6935046 0.6956924 0.7000728 0.7002130 0.7007665
-
-:EIG00301: 0.7012346 0.7012346 0.7022355 0.7022355 0.7060492
-:EIG00306: 0.7123287 0.7132577 0.7132577 0.7143968 0.7143968
-:EIG00311: 0.7144293 0.7173496 0.7173496 0.7176443 0.7181314
-:EIG00316: 0.7181314 0.7185385 0.7185385 0.7246700 0.7669908
-:EIG00321: 0.7677147 0.7677147 0.7685320 0.7690543 0.7690543
-:EIG00326: 0.7747855 0.7751013 0.7768580 0.7768580 0.7781427
-:EIG00331: 0.7781427 0.7785052 0.7847543 0.7869527 0.7876748
-:EIG00336: 0.7876748 0.7877238 0.7877238 0.7885705 0.7885705
-:EIG00341: 0.7888641 0.7893550 0.7894447 0.7894447 0.7998254
-:EIG00346: 0.8076474 0.8081585 0.8081585 0.8086507 0.8086507
-
-:EIG00351: 0.8097435 0.8097435 0.8097821 0.8101545 0.8114309
-:EIG00356: 0.8114309 0.8146126 0.8146126 0.8365897 0.8549900
-:EIG00361: 0.8588186 0.8588186 0.8626038 0.8626038 0.8631904
-:EIG00366: 0.8633642 0.8634147 0.8634147 0.8650383 0.8650383
-:EIG00371: 0.8691068 0.8691068 0.8694001 0.8719333 0.8758288
-:EIG00376: 0.8758288 0.8768111 0.8768111 0.8778569 0.8778986
-:EIG00381: 0.8782676 0.8800830 0.8805515 0.8805515 0.8822180
-:EIG00386: 0.8825466 0.8825466 0.9019790 0.9019790 0.9027161
-:EIG00391: 0.9027161 0.9030345 0.9030345 0.9035757 0.9038521
-:EIG00396: 0.9046229 0.9052174 0.9052174 0.9072037 0.9076830
-
-:EIG00401: 0.9087184 0.9087184 0.9109286 0.9109286 0.9114642
-:EIG00406: 0.9208774 0.9208774 0.9223335 0.9276120 0.9276120
-:EIG00411: 0.9283606 0.9290748 0.9290748 0.9512918 0.9574998
-:EIG00416: 0.9574998 0.9582924 0.9583410 0.9587197 0.9587197
-:EIG00421: 0.9603936 0.9603936 0.9630888 0.9698980 0.9698980
-:EIG00426: 0.9800988 0.9803688 0.9803688 0.9808422 0.9832150
-:EIG00431: 0.9832150 0.9936108 0.9953556 0.9963055 0.9963055
-:EIG00436: 0.9963461 0.9974659 0.9974659 0.9979065 0.9994780
-:EIG00441: 0.9994780 1.0017215 1.0017215 1.0039075 1.0113892
-:EIG00446: 1.0113892 1.0115460 1.0134022 1.0134022 1.0163132
-
-:EIG00451: 1.0220801 1.0220801 1.0240168 1.0269494 1.0326230
-:EIG00456: 1.0326230 1.0331949 1.0331949 1.0351643 1.0351643
-:EIG00461: 1.0355391 1.0369769 1.0372493 1.0411134 1.0411134
-:EIG00466: 1.0465273 1.0465273 1.0496801 1.0579435 1.0609876
-:EIG00471: 1.0611694 1.0611694 1.0623321 1.0623321 1.0643121
-:EIG00476: 1.0643550 1.0643550 1.0713059 1.0713059 1.0803905
-:EIG00481: 1.0975439 1.1297752 1.1298278 1.1298278 1.1339772
-:EIG00486: 1.1339772 1.1493237 1.1526725 1.1526725 1.1557761
-:EIG00491: 1.1562971 1.1562971 1.1573033 1.1584868 1.1584868
-:EIG00496: 1.1594232 1.1594232 1.1663578 1.1755241 1.1821304
-
-:EIG00501: 1.1840762 1.1840762 1.1846188 1.1849169 1.1849169
-:EIG00506: 1.1887045 1.1937126 1.1997005 1.1997005 1.2015627
-:EIG00511: 1.2039902 1.2039902 1.2081383 1.2081383 1.2093094
-:EIG00516: 1.2093094 1.2094132 1.2119308 1.2123673 1.2132198
-:EIG00521: 1.2132198 1.2146720 1.2146915 1.2146915 1.2150958
-:EIG00526: 1.2150958 1.2165327 1.2165327 1.2184565 1.2231683
-:EIG00531: 1.2231683 1.2237151 1.2239175 1.2272868 1.2273383
-:EIG00536: 1.2273383 1.2286124 1.2286124 1.2310811 1.2378539
-:EIG00541: 1.2378539 1.2391810 1.2402529 1.2404166 1.2404166
-:EIG00546: 1.2404556 1.2410766 1.2410766 1.2412401 1.2412401
-
-:EIG00551: 1.2416596 1.2432281 1.2433876 1.2433876 1.2508610
-:EIG00556: 1.2508610 1.2545383 1.2589218 1.2714126 1.2714126
-:EIG00561: 1.2729952 1.2739595 1.2739595 1.2775450 1.2779674
-:EIG00566: 1.2779674 1.2799270 1.2807469 1.2807469 1.2820814
-:EIG00571: 1.2950030 1.2957291 1.2976284 1.2976284 1.2998910
-:EIG00576: 1.2998910 1.3016543 1.3016543 1.3037275 1.3155046
-:EIG00581: 1.3159775 1.3159775 1.3170674 1.3197189 1.3197189
-:EIG00586: 1.3226301 1.3226301 1.3242376 1.3242376 1.3249290
-:EIG00591: 1.3263131 1.3270765 1.3270765 1.3311499 1.3341603
-:EIG00596: 1.3361583 1.3361583 1.3478246 1.3481901 1.3482004
-
-:EIG00601: 1.3482004 1.3488559 1.3488559 1.3496607 1.3496607
-:EIG00606: 1.3501481 1.3501481 1.3508644 1.3508644 1.3512801
-:EIG00611: 1.3584459 1.3584459 1.3589220 1.3607397 1.3622494
-:EIG00616: 1.3622494 1.3631948 1.3645818 1.3707652 1.3707652
-:EIG00621: 1.3710918 1.3720266 1.3720266 1.3732105 1.3732105
-:EIG00626: 1.3740869 1.3759361 1.3759361 1.3764390 1.3767717
-:EIG00631: 1.3783662 1.3783662 1.3792916 1.3818888 1.3819546
-:EIG00636: 1.3819546 1.3840249 1.3840249 1.3846612 1.3847193
-:EIG00641: 1.3847193 1.3848522 1.3848522 1.3850414 1.3904666
-:EIG00646: 1.3963790 1.3963790 1.3969597 1.4167083 1.4171451
-
-:EIG00651: 1.4171451 1.4173796 1.4200918 1.4264746 1.4264746
-:EIG00656: 1.4274008 1.4274008 1.4320715 1.4320715 1.4327255
-:EIG00661: 1.4346313 1.4346313 1.4352106 1.4352106 1.4357400
-:EIG00666: 1.4369759 1.4374218 1.4422228 1.4445027 1.4445027
-:EIG00671: 1.4473651 1.4509546 1.4509546 1.4515299 1.4515299
-:EIG00676: 1.4530254 1.4530585 1.4530585 1.4618782 1.4618782
-:EIG00681: 1.4629333 1.4651032 1.4697057 1.4697057 1.4719571
-:EIG00686: 1.4735416 1.4735416 1.4739597 1.4739597 1.4742243
-:EIG00691: 1.4754390 1.4801026 1.4801026 1.4806565 1.4901003
-:EIG00696: 1.4905159 1.4905159 1.4925134 1.4925134 1.4963117
-
-:EIG00701: 1.4963117 1.4964352 1.4985090 1.5022190 1.5022190
-:EIG00706: 1.5041820 1.5041820 1.5044869 1.5049950 1.5056589
-:EIG00711: 1.5056589 1.5066790 1.5066790 1.5067673 1.5071664
-:EIG00716: 1.5071664 1.5073090 1.5245477 1.5245477 1.5257045
-:EIG00721: 1.5262253 1.5262253 1.5262516 1.5277233 1.5277233
-:EIG00726: 1.5301517 1.5416329 1.5416329 1.5426589 1.5473382
-:EIG00731: 1.5550810 1.5550810 1.5553204 1.5567353 1.5567353
-:EIG00736: 1.5581202 1.5592432 1.5692762 1.5692762 1.5725548
-:EIG00741: 1.5725548 1.5748495 1.5748495 1.5761998 1.5769339
-:EIG00746: 1.5769339 1.5771209 1.5776011 1.5776011 1.5776430
-
-:EIG00751: 1.5819716 1.5829598 1.5845292 1.5845292 1.5845753
-:EIG00756: 1.5860679 1.5860679 1.5886768 1.5965824 1.6006461
-:EIG00761: 1.6006461 1.6037946 1.6037946 1.6040061 1.6051476
-:EIG00766: 1.6051476 1.6051726 1.6066276 1.6091241 1.6091241
-:EIG00771: 1.6098311 1.6098311 1.6106996 1.6166919 1.6183115
-:EIG00776: 1.6183115 1.6292333 1.6348820 1.6348820 1.6393719
-:EIG00781: 1.6393719 1.6400278 1.6400958 1.6423530 1.6423530
-:EIG00786: 1.6482045 1.6482045 1.6483162 1.6490858 1.6505384
-:EIG00791: 1.6505384 1.6512539 1.6515686 1.6515686 1.6527999
-:EIG00796: 1.6533095 1.6533095 1.6538815 1.6538815 1.6552478
-
-:EIG00801: 1.6591047 1.6600061 1.6600061 1.6614666 1.6614666
-:EIG00806: 1.6623494 1.6626319 1.6626319 1.6630477 1.6640332
-:EIG00811: 1.6640332 1.6647700 1.6648018 1.6648018 1.6679535
-:EIG00816: 1.6718873 1.6767568 1.6767568 1.6790550 1.6924076
-:EIG00821: 1.6966826 1.6976943 1.6976943 1.6979123 1.6979123
-:EIG00826: 1.6991636 1.6991636 1.7017409 1.7017409 1.7033012
-:EIG00831: 1.7047678 1.7240980 1.7255514 1.7255514 1.7259147
-:EIG00836: 1.7259147 1.7297662 1.7388312 1.7555381 1.7555381
-:EIG00841: 1.7555593 1.7562432 1.7562432 1.7578698 1.7578698
-:EIG00846: 1.7581684 1.7595704 1.7595704 1.7605878 1.7605878
-
-:EIG00851: 1.7609844 1.7636530 1.7686396 1.7686396 1.7706924
-:EIG00856: 1.7716350 1.7716350 1.7745498 1.7759824 1.7759824
-:EIG00861: 1.7809325 1.7862269 1.7866796 1.7870040 1.7870040
-:EIG00866: 1.7870172 1.7870172 1.7880556 1.7887821 1.7887821
-:EIG00871: 1.7889607 1.7889607 1.7890827 1.7903655 1.7903655
-:EIG00876: 1.7942820 1.7942820 1.7952629 1.7952629 1.7966237
-:EIG00881: 1.7973617 1.8008255 1.8015211 1.8015211 1.8075120
-:EIG00886: 1.8120499 1.8288932 1.8289335 1.8289335 1.8296668
-:EIG00891: 1.8296668 1.8331644 1.8372130 1.8372130 1.8378608
-:EIG00896: 1.8392771 1.8392771 1.8448267 1.8448267 1.8454923
-
-:EIG00901: 1.8490795 1.8527389 1.8527389 1.8584738 1.8623797
-:EIG00906: 1.8623797 1.8681995 1.8681995 1.8709691 1.8716305
-:EIG00911: 1.8716547 1.8716547 1.8727746 1.8727746 1.8814883
-:EIG00916: 1.8866681 1.8866681 1.8893734 1.8895147 1.8895147
-:EIG00921: 1.8935839 1.8960561 1.8960561 1.9016060 1.9016060
-:EIG00926: 1.9029990 1.9037210 1.9037210 1.9037919 1.9040558
-:EIG00931: 1.9040558 1.9052991 1.9065683 1.9108001 1.9111438
-:EIG00936: 1.9111438 1.9215714 1.9215714 1.9241588 1.9250013
-:EIG00941: 1.9251029 1.9251029 1.9256146 1.9256146 1.9280126
-:EIG00946: 1.9280126 1.9286229 1.9312661 1.9395447 1.9395447
-
-:EIG00951: 1.9395935 1.9409488 1.9409488 1.9445819 1.9445819
-:EIG00956: 1.9459828 1.9472266 1.9472266 1.9474152 1.9489129
-:EIG00961: 1.9527773 1.9527773 1.9536169 1.9537666 1.9537666
-:EIG00966: 1.9561352 1.9561474 1.9561474 1.9573714 1.9576473
-:EIG00971: 1.9577553 1.9577553 1.9607340 1.9623854 1.9635988
-:EIG00976: 1.9635988 1.9654161 1.9658054 1.9658054 1.9678032
-:EIG00981: 1.9681982 1.9681982 1.9695868 1.9701005 1.9701005
-:EIG00986: 1.9705814 1.9711588 1.9711588 1.9741483 1.9741483
-:EIG00991: 1.9746353 1.9746353 1.9765179 1.9765179 1.9766723
-:EIG00996: 1.9814281 1.9818149 1.9888651 1.9888651 1.9920687
-
-:EIG01001: 1.9962223 1.9962223 1.9978747 1.9978747 2.0090389
-:EIG01006: 2.0090389 2.0091525 2.0094104 2.0182559 2.0217090
-:EIG01011: 2.0217090 2.0222124 2.0223894 2.0231092 2.0231092
-:EIG01016: 2.0235905 2.0246445 2.0246445 2.0263443 2.0263443
-:EIG01021: 2.0350196 2.0452271 2.0452271 2.0466483 2.0476098
-:EIG01026: 2.0477211 2.0477211 2.0481218 2.0486409 2.0487021
-:EIG01031: 2.0487021 2.0507466 2.0507466 2.0515613 2.0530182
-:EIG01036: 2.0530182 2.0545526 2.0545526 2.0587997 2.0587997
-:EIG01041: 2.0588550 2.0612226 2.0613013 2.0613013 2.0624620
-:EIG01046: 2.0624620 2.0644225 2.0649727 2.0649727 2.0649958
-
-:EIG01051: 2.0715315 2.0724409 2.0724409 2.0739408 2.0742366
-:EIG01056: 2.0742366 2.0921339 2.0935044 2.0935044 2.0969558
-:EIG01061: 2.0993666 2.0993666 2.1066605 2.1085607 2.1085607
-:EIG01066: 2.1093506 2.1102148 2.1102148 2.1103658 2.1111295
-:EIG01071: 2.1117121 2.1117121 2.1158299 2.1158299 2.1165824
-:EIG01076: 2.1170823 2.1170823 2.1174595 2.1174595 2.1181091
-:EIG01081: 2.1214048 2.1218543 2.1218543 2.1228820 2.1228820
-:EIG01086: 2.1232003 2.1276926 2.1400402 2.1400402 2.1504163
-:EIG01091: 2.1504163 2.1510013 2.1518648 2.1518648 2.1535828
-:EIG01096: 2.1538623 2.1539227 2.1568368 2.1568368 2.1589345
-
-:EIG01101: 2.1589345 2.1597338 2.1620647 2.1620647 2.1627090
-:EIG01106: 2.1627090 2.1628612 2.1632306 2.1632306 2.1634772
-:EIG01111: 2.1637071 2.1650589 2.1650589 2.1655262 2.1655262
-:EIG01116: 2.1698730 2.1701929 2.1703714 2.1703714 2.1705146
-:EIG01121: 2.1722868 2.1722868 2.1757258 2.1763321 2.1763321
-:EIG01126: 2.1820646 2.1840884 2.1840884 2.1846162 2.1856498
-:EIG01131: 2.1858257 2.1863641 2.1863641 2.1864046 2.1864046
-:EIG01136: 2.1871482 2.1871482 2.1877733 2.1877733 2.1903252
-:EIG01141: 2.1909648 2.1930212 2.1930212 2.1980962 2.1999829
-:EIG01146: 2.2003410 2.2003410 2.2018455 2.2018455 2.2023299
-
-:EIG01151: 2.2067989 2.2078809 2.2078809 2.2085873 2.2088690
-:EIG01156: 2.2088690 2.2089249 2.2089249 2.2099506 2.2099506
-:EIG01161: 2.2100908 2.2111373 2.2117844 2.2117844 2.2120480
-:EIG01166: 2.2126731 2.2137273 2.2137273 2.2149651 2.2167424
-:EIG01171: 2.2167519 2.2167519 2.2183083 2.2183083 2.2199935
-:EIG01176: 2.2203064 2.2203064 2.2206829 2.2206829 2.2211025
-:EIG01181: 2.2216103 2.2216103 2.2223452 2.2223452 2.2231926
-:EIG01186: 2.2247200 2.2252836 2.2252836 2.2286767 2.2307326
-:EIG01191: 2.2431858 2.2433065 2.2433065 2.2433878 2.2433878
-:EIG01196: 2.2446934 2.2448082 2.2448082 2.2488863 2.2488863
-
-:EIG01201: 2.2495365 2.2526610 2.2526610 2.2543419 2.2557468
-:EIG01206: 2.2557468 2.2566067 2.2576944 2.2602815 2.2602815
-:EIG01211: 2.2717532 2.2717532 2.2722666 2.2738955 2.2738955
-:EIG01216: 2.2748981 2.2928654 2.3050054 2.3050054 2.3064331
-:EIG01221: 2.3103310 2.3103310 2.3369236 2.3410589 2.3410589
-:EIG01226: 2.3436533 2.3436533 2.3443586 2.3464520 2.3484346
-:EIG01231: 2.3489656 2.3489656 2.3509100 2.3510864 2.3510864
-:EIG01236: 2.3547788 2.3560333 2.3560333 2.3566424 2.3566424
-:EIG01241: 2.3608558 2.3788684 2.3788684 2.3792652 2.3810213
-:EIG01246: 2.3810213 2.3866560 2.3947170 2.3947656 2.3947656
-
-:EIG01251: 2.3955125 2.3955125 2.3969519 2.3969519 2.3979268
-:EIG01256: 2.3984517 2.3984679 2.3992206 2.3992206 2.3996223
-:EIG01261: 2.3996896 2.3996896 2.4020803 2.4020803 2.4045853
-:EIG01266: 2.4045853 2.4098571 2.4098571 2.4100579 2.4127753
-:EIG01271: 2.4129496 2.4129496 2.4132964 2.4135188 2.4135188
-:EIG01276: 2.4143663 2.4160913 2.4160913 2.4163821 2.4177482
-:EIG01281: 2.4179015 2.4179015 2.4186409 2.4186409 2.4198480
-:EIG01286: 2.4198480 2.4203575 2.4207967 2.4207967 2.4215745
-:EIG01291: 2.4215745 2.4231571 2.4244103 2.4277817 2.4277817
-:EIG01296: 2.4316276 2.4360215 2.4399254 2.4403279 2.4403279
-
-:EIG01301: 2.4408976 2.4422761 2.4422761 2.4424439 2.4424439
-:EIG01306: 2.4430972 2.4430972 2.4448132 2.4510170 2.4510170
-:EIG01311: 2.4520887 2.4521707 2.4521707 2.4541863 2.4558044
-:EIG01316: 2.4558044 2.4606146 2.4620066 2.4620369 2.4620369
-:EIG01321: 2.4672299 2.4679349 2.4679349 2.4689903 2.4689903
-:EIG01326: 2.4696744 2.4713138 2.4713138 2.4725403 2.4729747
-:EIG01331: 2.4729747 2.4752160 2.4752160 2.4780540 2.4804795
-:EIG01336: 2.4830583 2.4830583 2.4838879 2.4889319 2.4906447
-:EIG01341: 2.4906447 2.4912108 2.4912108 2.4971396
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454890 -0.398943 2.00000000
-:BAN00090: 90 -0.437559 -0.396886 2.00000000
-:BAN00091: 91 -0.433547 -0.390948 2.00000000
-:BAN00092: 92 -0.395731 -0.369701 2.00000000
-:BAN00093: 93 -0.383148 -0.307570 2.00000000
-:BAN00094: 94 -0.382633 -0.307570 2.00000000
-:BAN00095: 95 -0.375958 -0.307260 2.00000000
-:BAN00096: 96 -0.340192 -0.299905 2.00000000
-:BAN00097: 97 -0.305815 -0.268433 2.00000000
-:BAN00098: 98 -0.221740 -0.204614 1.89903966
-:BAN00099: 99 -0.205127 -0.193369 0.10096034
-:BAN00100: 100 -0.197544 -0.193369 0.00000000
-:BAN00101: 101 -0.156405 -0.100090 0.00000000
-:BAN00102: 102 -0.099440 -0.071652 0.00000000
-:BAN00103: 103 -0.098582 -0.058628 0.00000000
-:BAN00104: 104 -0.090782 -0.043054 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2050839945
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.827917
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6575 1.1461 0.0208 0.0030 0.3749 0.4869 0.2841 0.0023 0.0046 0.0029 0.0011 0.0100
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6575 -1.1746 1.1461 -0.6430 0.0208 -0.8144 0.0030 -0.8275
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.45435 -5.10289 4.64853 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.970083
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6460 1.2893 0.0303 0.0043 0.4599 0.4803 0.3488 0.0031 0.0097 0.0114 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6460 -1.2798 1.2893 -0.7360 0.0303 -0.7445 0.0043 -0.8341
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.53593 -0.50731 -2.55083 4.08678 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970604
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6457 1.2901 0.0300 0.0041 0.4593 0.4828 0.3480 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6457 -1.2753 1.2901 -0.7286 0.0300 -0.7636 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.48460 -0.12203 -2.64775 4.13236 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981029
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6458 1.3000 0.0305 0.0042 0.4772 0.4793 0.3437 0.0031 0.0107 0.0109 0.0027 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6458 -1.2718 1.3000 -0.7238 0.0305 -0.7561 0.0042 -0.8508
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.21181 -0.19175 -2.30302 4.51482 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.980962
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6457 1.3003 0.0307 0.0042 0.3448 0.4757 0.4797 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6457 -1.2709 1.3003 -0.7223 0.0307 -0.7570 0.0042 -0.8520
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.46463 -2.13428 -2.33036 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.992257
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6462 1.3106 0.0309 0.0043 0.3606 0.4672 0.4831 0.0087 0.0052 0.0027 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6462 -1.2662 1.3106 -0.7132 0.0309 -0.7648 0.0043 -0.8540
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.83883 -1.52029 -2.31852 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987353
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3056 0.0308 0.0043 0.3435 0.4811 0.4809 0.0087 0.0052 0.0027 0.0027 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3056 -0.7278 0.0308 -0.7624 0.0043 -0.8517
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.61768 -2.31742 -2.30027 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982039
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3002 0.0308 0.0043 0.3394 0.4789 0.4818 0.0093 0.0051 0.0023 0.0029 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3002 -0.7184 0.0308 -0.7439 0.0043 -0.8415
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72874 -2.29365 -2.43510 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.983012
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6457 1.3023 0.0307 0.0042 0.3446 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6457 -1.2711 1.3023 -0.7217 0.0307 -0.7572 0.0042 -0.8527
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.49722 -2.31446 -2.18278 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983673
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3025 0.0307 0.0043 0.3422 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3025 -0.7224 0.0307 -0.7547 0.0043 -0.8496
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62939 -2.30988 -2.31953 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982668
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3009 0.0307 0.0043 0.3400 0.4800 0.4810 0.0087 0.0051 0.0026 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3009 -0.7155 0.0307 -0.7424 0.0043 -0.8404
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.71148 -2.32199 -2.38949 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.984899
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3042 0.0307 0.0042 0.4789 0.4793 0.3463 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3042 -0.7153 0.0307 -0.7525 0.0042 -0.8479
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.21601 -0.05204 -2.23966 4.45565 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.986243
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3071 0.0307 0.0042 0.3514 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3071 -0.7062 0.0307 -0.7479 0.0042 -0.8442
-:VZZ013: EFG INSIDE SPHERE 13 = 4.244747 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000000
-
-:SUM : SUM OF EIGENVALUES = -172.880719492
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 163.026262132 0.000000000 0.000000000 163.026262132
-
-:1S 001: 1S -19.801427776 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.204718997 2.275323699 21.082291380 0.000000000
-
-:1S 002: 1S -19.739683965 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.483605692 -35.235462017 -4.189091707 0.000000000
-
-:1S 003: 1S -19.734669184 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.696679554 -0.960733651 13.662943375 0.000000000
-
-:1S 004: 1S -19.721547526 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.156383787 0.000000000 0.000000000 -5.156383787
-
-:1S 005: 1S -19.719935493 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.625131113 0.000000000 0.000000000 -13.625131113
-
-:1S 006: 1S -19.705256129 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.346543274 0.000000000 0.000000000 1.346543274
-
-:1S 007: 1S -19.720631520 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.288298017 0.000000000 0.000000000 6.288298017
-
-:1S 008: 1S -19.714725744 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.557264435 0.000000000 0.000000000 -6.557264435
-
-:1S 009: 1S -19.718076176 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.348310803 0.000000000 0.000000000 -0.348310803
-
-:1S 010: 1S -19.718106478 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.475895898 0.000000000 0.000000000 -4.475895898
-
-:1S 011: 1S -19.711762655 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.283496108 -3.257107689 -4.160117862 0.000000000
-
-:1S 012: 1S -19.710600646 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700886989 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.777971 0.000000 122.811049 127.589020
-:RTO002: 2 4.611218 0.000000 122.765175 127.376393
-:RTO003: 3 4.610190 0.000000 122.763691 127.373881
-:RTO004: 4 4.607477 0.000000 122.759043 127.366520
-:RTO005: 5 4.605653 0.000000 122.758794 127.364447
-:RTO006: 6 4.606468 0.000000 122.752312 127.358780
-:RTO007: 7 4.610181 0.000000 122.755728 127.365909
-:RTO008: 8 4.610607 0.000000 122.758564 127.369172
-:RTO009: 9 4.604280 0.000000 122.757795 127.362075
-:RTO010: 10 4.607984 0.000000 122.757660 127.365644
-:RTO011: 11 4.610081 0.000000 122.758175 127.368256
-:RTO012: 12 4.601890 0.000000 122.756917 127.358807
-:RTO013: 13 4.590484 0.000000 122.756828 127.347311
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4144196
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8276776
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9698380
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9703588
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807846
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9807164
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9920101
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9871043
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9817931
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9827641
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9834266
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9824236
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9846526
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9859954
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4336017
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217208
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693024
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704443
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808124
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813064
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928200
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872407
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819415
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834338
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835638
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825611
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853815
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869901
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071685
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006361
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001702
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000547
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007106
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009731
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001597
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001716
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008013
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001592
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001588
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008711
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011888
-
-:DIS : CHARGE DISTANCE ( 0.0071685 for atom 1 spin 1) 0.0008672
-:BIG check (qbig,qrms,qtot) 0.239D-02 0.131D-02 0.867D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 38 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70133 DISTAN 1.090E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.714E-02 %
- Step History
- 1 1.5893E-01 1.0158E+00 2.8340E-03 1.0000E+00
- 2 1.5876E-01 9.9302E-01 1.7815E-03 1.0000E+00
- 3 1.5926E-01 9.5463E-01 1.4579E-03 1.0000E+00
- 4 1.6320E-01 1.0084E+00 2.0776E-03 1.0000E+00
- 5 1.6452E-01 1.0097E+00 1.7583E-03 1.0000E+00
- 6 1.6436E-01 9.8742E-01 1.4061E-03 1.0000E+00
- 7 1.6532E-01 1.0807E+00 3.3945E-03 1.0000E+00
- 8 1.5939E-01 1.0807E+00 8.3104E-04 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 30
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 2.075664E+00 0.000000E+00 4.673704E-01 7.659534E+00 9.757766E+00 0.000000E+00
- 2 2.115392E-01 0.000000E+00 5.997011E-01 3.257565E-01 5.065041E-01 0.000000E+00
- 3 3.044496E-03 0.000000E+00 5.959741E-01 1.227946E-02 2.083949E-02 0.000000E+00
- 4 5.070571E-04 0.000000E+00 2.867915E-03 1.990455E-03 5.199708E-03 0.000000E+00
- 5 7.722815E-06 0.000000E+00 3.993345E-03 4.393988E-04 4.521493E-04 0.000000E+00
- 6 8.837269E-10 0.000000E+00 5.446119E-03 1.456929E-09 4.721337E-07 0.000000E+00
- 7 3.795874E-08 6.389300E-10 3.578991E-03 9.653153E-08 2.009179E-09 0.000000E+00
- 8 3.795874E-08 -6.389300E-10 6.118304E-01 1.789750E-07 1.089049E-07 0.000000E+00
-
-:INFO : <Y>/<S> 0.205D+01 0.369D+01
-:INFO : Ratio Explained 4.579E-07
-Expected diagonalization 2.5000E-04 2.5000E-04
-:INFO : Singular value 1.000E+01 Weight 1.000E+00 Projections 8.129E-07 2.551E-02
-:INFO : Singular value 5.388E-01 Weight 1.000E+00 Projections 1.900E-03 9.246E-03
-:INFO : Singular value 1.985E-02 Weight 9.998E-01 Projections -1.960E-03 -2.018E-02
-:INFO : Singular value 5.427E-03 Weight 9.979E-01 Projections 1.707E-02 -5.509E-03
-:INFO : Singular value 4.174E-04 Weight 7.360E-01 Projections 1.736E-02 4.552E-03
-:INFO : Singular value 5.108E-07 Weight 4.175E-06 Projections 1.719E-02 -3.022E-07
-:INFO : Singular value 1.006E-07 Weight 1.621E-07 Projections 1.721E-02 -2.734E-09
-:INFO : Singular value 2.008E-09 Weight 6.453E-11 Projections -1.714E-03 -2.977E-11
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 178.46 1.876E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.92 2.433E+02
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.160D+00 0.200D+00 0.896D+02 0.160D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 0.953 PRED 0.001 NEXT 0.002 COND 1.25E+00
-:INFOA : Angle MSEC to MSR1 Full 0.88
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 1.083E-03 |PRATT|= 4.991E-02 ANGLE= 31.5 DEGREES
-:DIRQ : |MSR1|= 1.186E-03 |PRATT|= 4.992E-02 ANGLE= 33.1 DEGREES
-:DIR : |MSR1|= 1.606E-03 |PRATT|= 7.059E-02 ANGLE= 32.4 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.160 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4333617
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217551
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693125
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704491
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808174
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813057
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928164
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872444
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819459
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834312
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835686
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825652
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853798
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869880
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707651
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.597 0.000 0.000 -25.597 partial forces
-:FOR002: 2.ATOM 50.696 -50.502 4.432 0.000 partial forces
-:FOR003: 3.ATOM 10.764 0.003 10.764 0.000 partial forces
-:FOR004: 4.ATOM 6.473 -5.351 -3.642 0.000 partial forces
-:FOR005: 5.ATOM 4.008 0.000 0.000 4.008 partial forces
-:FOR006: 6.ATOM 34.493 0.000 0.000 34.493 partial forces
-:FOR007: 7.ATOM 2.678 0.000 0.000 -2.678 partial forces
-:FOR008: 8.ATOM 9.021 0.000 0.000 -9.021 partial forces
-:FOR009: 9.ATOM 4.808 0.000 0.000 4.808 partial forces
-:FOR010: 10.ATOM 0.707 0.000 0.000 0.707 partial forces
-:FOR011: 11.ATOM 1.826 0.000 0.000 1.826 partial forces
-:FOR012: 12.ATOM 3.337 1.857 2.773 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.799 22.168 0.000 partial forces
-:FCA002: 2.ATOM -50.502 4.432 0.000 partial forces
-:FCA003: 3.ATOM 0.003 10.764 0.000 partial forces
-:FCA004: 4.ATOM -5.351 -3.642 0.000 partial forces
-:FCA005: 5.ATOM 2.004 3.471 0.000 partial forces
-:FCA006: 6.ATOM 17.246 29.872 0.000 partial forces
-:FCA007: 7.ATOM -2.678 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.511 -7.813 0.000 partial forces
-:FCA009: 9.ATOM 4.808 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.353 0.612 0.000 partial forces
-:FCA011: 11.ATOM 1.826 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.857 2.773 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.778572866 14.778572866 0.000000000 partial forces
-:FGL002: 2.ATOM -58.314290920 -24.725015708 0.000000000 partial forces
-:FGL003: 3.ATOM 0.003881736 10.766187886 0.000000000 partial forces
-:FGL004: 4.ATOM -6.179072509 -6.731980058 0.000000000 partial forces
-:FGL005: 5.ATOM 2.314088052 4.628176104 0.000000000 partial forces
-:FGL006: 6.ATOM 19.914361107 39.828722214 0.000000000 partial forces
-:FGL007: 7.ATOM -3.092333859 -1.546166930 0.000000000 partial forces
-:FGL008: 8.ATOM -5.208416435 -10.416832871 0.000000000 partial forces
-:FGL009: 9.ATOM 5.551303036 2.775651518 0.000000000 partial forces
-:FGL010: 10.ATOM 0.408123513 0.816247027 0.000000000 partial forces
-:FGL011: 11.ATOM 2.107953889 1.053976945 0.000000000 partial forces
-:FGL012: 12.ATOM 2.144351775 3.845146421 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
-
-
- ---------
-:ITE040: 40. ITERATION
- ---------
-
-:NATO : 13 INDEPENDENT AND 49 TOTAL ATOMS IN UNITCELL
- SUBSTANCE: graphene
-
- LATTICE = H
-:POT : POTENTIAL OPTION 19
-:LAT : LATTICE CONSTANTS= 23.23903 23.23903 37.79454
-:VOL : UNIT CELL VOLUME = 17676.47510
- MODE OF CALCULATION IS = RELA
- NON-SPINPOLARIZED CALCULATION
-:IFFT : FFT-parameters: 240 240 400 Factor: 2.00
- ATOMNUMBER= 1 C 1 VCOUL-ZERO = -0.11495E+01
-:EFG001: EFG = 4.74999 *10**21 V / m**2
- V20 TOT/SRF= 4.11361 0.19298
- V22 TOT/SRF= 1.25927 -1.00264
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.11572 0.00000 0.00000 -1.11572 0.00000 0.00000
- 0.00000 -3.63426 0.00000 0.00000 -3.63426 0.00000
- 0.00000 0.00000 4.74999 0.00000 0.00000 4.74999
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG001: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA001: ASYMM. ETA = 0.53022
-
-
- ATOMNUMBER= 2 C 2 VCOUL-ZERO = -0.11750E+01
-:EFG002: EFG = 2.22372 *10**21 V / m**2
- V20 TOT/SRF= 1.92580 -1.05252
- V22 TOT/SRF= 0.36912 -0.09770
- V22M TOT/SRF= -0.54334 -0.04459
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.74274 -0.54334 0.00000 -0.45500 0.00000 0.00000
- -0.54334 -1.48098 0.00000 0.00000 -1.76873 0.00000
- 0.00000 0.00000 2.22372 0.00000 0.00000 2.22372
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5296 0.0000
- -0.5296 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG002: ANGLE WITH OLD X-AXIS = 27.9
-
-:ETA002: ASYMM. ETA = 0.59078
-
-
- ATOMNUMBER= 3 C 3 VCOUL-ZERO = -0.11716E+01
-:EFG003: EFG = 2.31231 *10**21 V / m**2
- V20 TOT/SRF= 2.00252 -1.00560
- V22 TOT/SRF= 0.54259 -0.00456
- V22M TOT/SRF= -0.09183 0.02149
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -0.61357 -0.09183 0.00000 -0.60585 0.00000 0.00000
- -0.09183 -1.69875 0.00000 0.00000 -1.70646 0.00000
- 0.00000 0.00000 2.31231 0.00000 0.00000 2.31231
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0840 0.0000
- -0.0840 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG003: ANGLE WITH OLD X-AXIS = 4.8
-
-:ETA003: ASYMM. ETA = 0.47598
-
-
- ATOMNUMBER= 4 C 4 VCOUL-ZERO = -0.11653E+01
-:EFG004: EFG = 2.70016 *10**21 V / m**2
- V20 TOT/SRF= 2.33841 -0.99698
- V22 TOT/SRF= 0.03101 -0.01045
- V22M TOT/SRF= -0.18094 -0.00026
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.31907 -0.18094 0.00000 -1.16650 0.00000 0.00000
- -0.18094 -1.38109 0.00000 0.00000 -1.53366 0.00000
- 0.00000 0.00000 2.70016 0.00000 0.00000 2.70016
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.8432 0.0000
- -0.8432 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG004: ANGLE WITH OLD X-AXIS = 40.1
-
-:ETA004: ASYMM. ETA = 0.13598
-
-
- ATOMNUMBER= 5 C 5 VCOUL-ZERO = -0.11642E+01
-:EFG005: EFG = 2.63561 *10**21 V / m**2
- V20 TOT/SRF= -1.21738 0.50198
- V22 TOT/SRF= 1.93276 -0.86198
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.63561 0.00000 0.00000 2.63561 0.00000 0.00000
- 0.00000 -1.22990 0.00000 0.00000 -1.22990 0.00000
- 0.00000 0.00000 -1.40571 0.00000 0.00000 -1.40571
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG005: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA005: ASYMM. ETA = 0.06670
-
-
- ATOMNUMBER= 6 C 6 VCOUL-ZERO = -0.11579E+01
-:EFG006: EFG = 1.90693 *10**21 V / m**2
- V20 TOT/SRF= -1.16115 0.53928
- V22 TOT/SRF= 1.23653 -0.95265
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 1.90693 0.00000 0.00000 1.90693 0.00000 0.00000
- 0.00000 -0.56614 0.00000 0.00000 -0.56614 0.00000
- 0.00000 0.00000 -1.34079 0.00000 0.00000 -1.34079
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG006: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA006: ASYMM. ETA = 0.40623
-
-
- ATOMNUMBER= 7 C 7 VCOUL-ZERO = -0.11688E+01
-:EFG007: EFG = 2.77913 *10**21 V / m**2
- V20 TOT/SRF= -1.21812 0.48676
- V22 TOT/SRF= 2.07585 -0.88581
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.77913 0.00000 0.00000 2.77913 0.00000 0.00000
- 0.00000 -1.37257 0.00000 0.00000 -1.37257 0.00000
- 0.00000 0.00000 -1.40656 0.00000 0.00000 -1.40656
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG007: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA007: ASYMM. ETA = 0.01223
-
-
- ATOMNUMBER= 8 C 8 VCOUL-ZERO = -0.11591E+01
-:EFG008: EFG = 2.91602 *10**21 V / m**2
- V20 TOT/SRF= -1.30529 0.50416
- V22 TOT/SRF= 2.16241 -0.84691
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.91602 0.00000 0.00000 2.91602 0.00000 0.00000
- 0.00000 -1.40880 0.00000 0.00000 -1.40880 0.00000
- 0.00000 0.00000 -1.50722 0.00000 0.00000 -1.50722
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG008: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA008: ASYMM. ETA = 0.03375
-
-
- ATOMNUMBER= 9 C 9 VCOUL-ZERO = -0.11638E+01
-:EFG009: EFG = 2.66437 *10**21 V / m**2
- V20 TOT/SRF= -1.09823 0.50141
- V22 TOT/SRF= 2.03031 -0.86344
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.66437 0.00000 0.00000 2.66437 0.00000 0.00000
- 0.00000 -1.39625 0.00000 0.00000 -1.39625 0.00000
- 0.00000 0.00000 -1.26813 0.00000 0.00000 -1.26813
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG009: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA009: ASYMM. ETA = 0.04809
-
-
- ATOMNUMBER= 10 C 10 VCOUL-ZERO = -0.11638E+01
-:EFG010: EFG = 2.81653 *10**21 V / m**2
- V20 TOT/SRF= -1.22261 0.49600
- V22 TOT/SRF= 2.11065 -0.85696
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.81653 0.00000 0.00000 2.81653 0.00000 0.00000
- 0.00000 -1.40478 0.00000 0.00000 -1.40478 0.00000
- 0.00000 0.00000 -1.41175 0.00000 0.00000 -1.41175
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG010: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA010: ASYMM. ETA = 0.00248
-
-
- ATOMNUMBER= 11 C 11 VCOUL-ZERO = -0.11566E+01
-:EFG011: EFG = 2.90250 *10**21 V / m**2
- V20 TOT/SRF= -1.29104 0.48537
- V22 TOT/SRF= 2.15712 -0.85548
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- 2.90250 0.00000 0.00000 2.90250 0.00000 0.00000
- 0.00000 -1.41175 0.00000 0.00000 -1.41175 0.00000
- 0.00000 0.00000 -1.49076 0.00000 0.00000 -1.49076
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG011: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA011: ASYMM. ETA = 0.02722
-
-
- ATOMNUMBER= 12 C 12 VCOUL-ZERO = -0.11577E+01
-:EFG012: EFG = 2.61330 *10**21 V / m**2
- V20 TOT/SRF= 2.26319 -1.00624
- V22 TOT/SRF= 0.02293 0.01016
- V22M TOT/SRF= -0.04265 0.00486
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.28372 -0.04265 0.00000 -1.25823 0.00000 0.00000
- -0.04265 -1.32958 0.00000 0.00000 -1.35508 0.00000
- 0.00000 0.00000 2.61330 0.00000 0.00000 2.61330
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.5978 0.0000
- -0.5978 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG012: ANGLE WITH OLD X-AXIS = 30.9
-
-:ETA012: ASYMM. ETA = 0.03706
-
-
- ATOMNUMBER= 13 C 13 VCOUL-ZERO = -0.11491E+01
-:EFG013: EFG = 2.38584 *10**21 V / m**2
- V20 TOT/SRF= 2.06620 -1.02350
- V22 TOT/SRF= 0.00000 0.00000
- V22M TOT/SRF= 0.00000 0.00000
- V21 TOT/SRF= 0.00000 0.00000
- V21M TOT/SRF= 0.00000 0.00000
-
- -1.19292 0.00000 0.00000 -1.19292 0.00000 0.00000
- 0.00000 -1.19292 0.00000 0.00000 -1.19292 0.00000
- 0.00000 0.00000 2.38584 0.00000 0.00000 2.38584
-
- MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
- 0.0000 1.0000 0.0000
- 0.0000 0.0000 1.0000
-:ANG013: ANGLE WITH OLD X-AXIS = 0.0
-
-:ETA013: ASYMM. ETA = 0.00000
-
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF001: 1.ATOM 188.183446635 0.000000000 0.000000000 -188.183446635
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF002: 2.ATOM 55.269730363 -52.742784021 -16.520951187 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF003: 3.ATOM 38.192902097 35.153988801 14.929663156 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF004: 4.ATOM 17.820411699 -4.386390073 -17.272135226 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF005: 5.ATOM 9.137959437 0.000000000 0.000000000 9.137959437
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF006: 6.ATOM 48.070462939 0.000000000 0.000000000 48.070462939
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF007: 7.ATOM 4.038579286 0.000000000 0.000000000 -4.038579286
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF008: 8.ATOM 15.353525908 0.000000000 0.000000000 -15.353525908
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF009: 9.ATOM 11.353731127 0.000000000 0.000000000 11.353731127
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF010: 10.ATOM 1.062153708 0.000000000 0.000000000 1.062153708
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF011: 11.ATOM 6.290656339 0.000000000 0.000000000 6.290656339
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF012: 12.ATOM 8.605445861 5.098652373 6.932347543 0.000000000
-
- HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz
-:FHF013: 13.ATOM 0.000000000 0.000000000 0.000000000 0.000000000
-
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708706E-03
-:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8708706E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904582E-03
-:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.7904582E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906945E-03
-:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.7906945E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866904E-03
-:FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.7866904E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893982E-03
-:FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.7893982E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146259E-03
-:FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.8146259E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893104E-03
-:FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.7893104E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884383E-03
-:FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.7884383E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912272E-03
-:FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.7912272E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889963E-03
-:FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.7889963E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887290E-03
-:FIT011: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 11 0.7887290E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955219E-03
-:FIT012: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 12 0.7955219E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977245E-03
-:FIT013: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 13 0.7977245E-03
-:DEN : DENSITY INTEGRAL = -1608.21042074 (Ry)
- ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.69367 0.12968
- ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
-:VZERO:v0,v0c,v0x -3.83346 -2.69367 -1.13979 v5,v5c,v5x -0.00891 0.12968 -0.13859
-:VZERY:v0,v0c,v0x -0.17551 0.00000 -0.17551 v5,v5c,v5x -0.17551 0.00000 -0.17551
-:VZERX:v0,v0c,v0x -0.27544 -0.08304 -0.19240 v5,v5c,v5x -0.12054 0.04148 -0.16202
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 1
-:e__0001: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0001: E( 0)= -1.1750
- APW+lo
-:E1_0001: E( 1)= -0.6430
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 2
-:e__0002: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0002: E( 0)= -1.2800
- APW+lo
-:E1_0002: E( 1)= -0.7360
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 3
-:e__0003: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0003: E( 0)= -1.2750
- APW+lo
-:E1_0003: E( 1)= -0.7290
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 4
-:e__0004: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0004: E( 0)= -1.2720
- APW+lo
-:E1_0004: E( 1)= -0.7240
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 5
-:e__0005: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0005: E( 0)= -1.2710
- APW+lo
-:E1_0005: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 6
-:e__0006: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0006: E( 0)= -1.2660
- APW+lo
-:E1_0006: E( 1)= -0.7130
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 7
-:e__0007: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0007: E( 0)= -1.2760
- APW+lo
-:E1_0007: E( 1)= -0.7280
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 8
-:e__0008: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0008: E( 0)= -1.2660
- APW+lo
-:E1_0008: E( 1)= -0.7180
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 9
-:e__0009: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0009: E( 0)= -1.2710
- APW+lo
-:E1_0009: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 10
-:e__0010: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0010: E( 0)= -1.2710
- APW+lo
-:E1_0010: E( 1)= -0.7220
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 11
-:e__0011: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0011: E( 0)= -1.2630
- APW+lo
-:E1_0011: E( 1)= -0.7160
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 12
-:e__0012: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0012: E( 0)= -1.2660
- APW+lo
-:E1_0012: E( 1)= -0.7150
- APW+lo
-
- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C 13
-:e__0013: OVERALL ENERGY PARAMETER IS -0.4051
- OVERALL BASIS SET ON ATOM IS LAPW
-:E0_0013: E( 0)= -1.2590
- APW+lo
-:E1_0013: E( 1)= -0.7060
- APW+lo
-
- K= 0.00000 0.00000 0.00000 1
-:RKM : MATRIX SIZE 9173LOs: 196 RKM= 4.10 WEIGHT= 1.00 PGR:
- EIGENVALUES ARE:
-:EIG00001: -1.6642709 -1.6011336 -1.6011336 -1.5965100 -1.5965100
-:EIG00006: -1.5955176 -1.5630206 -1.4624732 -1.4616472 -1.4616472
-:EIG00011: -1.4551483 -1.4551483 -1.4313805 -1.3947670 -1.3947670
-:EIG00016: -1.3932411 -1.3868044 -1.3868044 -1.3283953 -1.2343983
-:EIG00021: -1.2327836 -1.2327836 -1.2292184 -1.2292184 -1.1866032
-:EIG00026: -1.1573234 -1.1571007 -1.1571007 -1.1370851 -1.1370851
-:EIG00031: -1.0990406 -1.0580110 -1.0569426 -1.0569426 -1.0364444
-:EIG00036: -1.0364444 -0.9591448 -0.8804817 -0.8804817 -0.8804119
-:EIG00041: -0.8739326 -0.8739326 -0.8673655 -0.8658290 -0.8631884
-:EIG00046: -0.8631884 -0.8283092 -0.8283092 -0.7741758 -0.7624636
-
-:EIG00051: -0.7586910 -0.7568458 -0.7568458 -0.7294239 -0.7294239
-:EIG00056: -0.7132143 -0.6844034 -0.6844034 -0.6806255 -0.6806255
-:EIG00061: -0.6804188 -0.6698245 -0.6688379 -0.6688379 -0.6653761
-:EIG00066: -0.6653761 -0.6652948 -0.6650294 -0.6626027 -0.6626027
-:EIG00071: -0.6467231 -0.5840089 -0.5840089 -0.5426930 -0.5360878
-:EIG00076: -0.5360878 -0.5323441 -0.5256668 -0.5245089 -0.5245089
-:EIG00081: -0.5217546 -0.5217546 -0.5116753 -0.4979063 -0.4566806
-:EIG00086: -0.4566806 -0.4563152 -0.4548822 -0.4548822 -0.4335408
-:EIG00091: -0.4335408 -0.3957147 -0.3075674 -0.3075674 -0.3072513
-:EIG00096: -0.3058063 -0.3058063 -0.2210371 -0.1932443 -0.1932443
-
-:EIG00101: -0.1000821 -0.0985831 -0.0985831 -0.0907693 -0.0907693
-:EIG00106: -0.0374262 0.0420658 0.0420658 0.0468410 0.0489754
-:EIG00111: 0.0525132 0.0525132 0.1019694 0.1090068 0.1092992
-:EIG00116: 0.1410946 0.1411319 0.1411319 0.1441414 0.1441414
-:EIG00121: 0.1535259 0.1722760 0.1792917 0.1792917 0.1855736
-:EIG00126: 0.1855736 0.1886448 0.1976521 0.1984197 0.1984197
-:EIG00131: 0.2001886 0.2001886 0.2012105 0.2038841 0.2064282
-:EIG00136: 0.2064282 0.2067777 0.2067777 0.2087044 0.2133734
-:EIG00141: 0.2819046 0.2825906 0.2845413 0.2845413 0.2851439
-:EIG00146: 0.2851439 0.3068696 0.3078070 0.3078070 0.3099443
-
-:EIG00151: 0.3099443 0.3130376 0.3251744 0.3307952 0.3313953
-:EIG00156: 0.3313953 0.3332550 0.3332550 0.3383230 0.3393294
-:EIG00161: 0.3393294 0.3402058 0.3431251 0.3466115 0.3466115
-:EIG00166: 0.3669673 0.3870081 0.3893485 0.3893485 0.3894265
-:EIG00171: 0.3897517 0.3897517 0.3927383 0.3995550 0.3995550
-:EIG00176: 0.4007455 0.4007455 0.4010414 0.4023577 0.4059435
-:EIG00181: 0.4059435 0.4064995 0.4100344 0.4100344 0.4247996
-:EIG00186: 0.4263396 0.4263396 0.4281481 0.4281481 0.4285713
-:EIG00191: 0.4338557 0.4338557 0.4344401 0.4344401 0.4347760
-:EIG00196: 0.4389593 0.4419840 0.4501503 0.4501503 0.4618730
-
-:EIG00201: 0.4618730 0.4654884 0.4654884 0.4656160 0.4731150
-:EIG00206: 0.4731150 0.4739162 0.4739162 0.4740325 0.4745276
-:EIG00211: 0.4810830 0.4825460 0.4825460 0.4850686 0.4850686
-:EIG00216: 0.4875513 0.4876251 0.4876251 0.4880504 0.4880504
-:EIG00221: 0.4882599 0.4885133 0.4958373 0.4973606 0.4973606
-:EIG00226: 0.4988358 0.4988358 0.4990578 0.5006015 0.5006015
-:EIG00231: 0.5018154 0.5023286 0.5023286 0.5062096 0.5571837
-:EIG00236: 0.5692130 0.5713583 0.5713699 0.5713699 0.5721172
-:EIG00241: 0.5721172 0.5939438 0.5969196 0.5972846 0.5972846
-:EIG00246: 0.5987632 0.5987632 0.5996983 0.6014175 0.6014175
-
-:EIG00251: 0.6051841 0.6051841 0.6056564 0.6067342 0.6070667
-:EIG00256: 0.6184941 0.6184941 0.6191479 0.6193437 0.6193437
-:EIG00261: 0.6193467 0.6241794 0.6265061 0.6265061 0.6307641
-:EIG00266: 0.6312114 0.6312114 0.6325439 0.6358278 0.6358278
-:EIG00271: 0.6462055 0.6473798 0.6473798 0.6508167 0.6508167
-:EIG00276: 0.6510983 0.6522643 0.6522643 0.6664023 0.6747192
-:EIG00281: 0.6747192 0.6751161 0.6751161 0.6755500 0.6758407
-:EIG00286: 0.6818865 0.6870604 0.6870604 0.6882114 0.6882114
-:EIG00291: 0.6890399 0.6895823 0.6895823 0.6921096 0.6935042
-:EIG00296: 0.6935042 0.6956855 0.7000799 0.7002199 0.7007792
-
-:EIG00301: 0.7012348 0.7012348 0.7022426 0.7022426 0.7060517
-:EIG00306: 0.7123261 0.7132639 0.7132639 0.7144018 0.7144018
-:EIG00311: 0.7144342 0.7173556 0.7173556 0.7176442 0.7181436
-:EIG00316: 0.7181436 0.7185447 0.7185447 0.7246769 0.7669563
-:EIG00321: 0.7677307 0.7677307 0.7684884 0.7690593 0.7690593
-:EIG00326: 0.7747864 0.7750781 0.7768520 0.7768520 0.7781383
-:EIG00331: 0.7781383 0.7785077 0.7846402 0.7869756 0.7876677
-:EIG00336: 0.7876677 0.7877595 0.7877595 0.7885740 0.7885740
-:EIG00341: 0.7888766 0.7893531 0.7894504 0.7894504 0.7997661
-:EIG00346: 0.8076485 0.8081870 0.8081870 0.8086538 0.8086538
-
-:EIG00351: 0.8096345 0.8097341 0.8097341 0.8102007 0.8114604
-:EIG00356: 0.8114604 0.8146136 0.8146136 0.8365771 0.8549995
-:EIG00361: 0.8588260 0.8588260 0.8625895 0.8625895 0.8631989
-:EIG00366: 0.8633570 0.8633984 0.8633984 0.8650404 0.8650404
-:EIG00371: 0.8691088 0.8691088 0.8694007 0.8719337 0.8758308
-:EIG00376: 0.8758308 0.8768155 0.8768155 0.8778253 0.8778974
-:EIG00381: 0.8782773 0.8800787 0.8805551 0.8805551 0.8821769
-:EIG00386: 0.8825491 0.8825491 0.9019842 0.9019842 0.9027176
-:EIG00391: 0.9027176 0.9030288 0.9030288 0.9035028 0.9038495
-:EIG00396: 0.9046327 0.9052320 0.9052320 0.9071194 0.9077151
-
-:EIG00401: 0.9087553 0.9087553 0.9109272 0.9109272 0.9114579
-:EIG00406: 0.9208974 0.9208974 0.9223205 0.9276177 0.9276177
-:EIG00411: 0.9283442 0.9291131 0.9291131 0.9512318 0.9574939
-:EIG00416: 0.9574939 0.9582811 0.9583662 0.9587164 0.9587164
-:EIG00421: 0.9604003 0.9604003 0.9630698 0.9699045 0.9699045
-:EIG00426: 0.9800739 0.9803666 0.9803666 0.9808330 0.9832217
-:EIG00431: 0.9832217 0.9936216 0.9953617 0.9963196 0.9963196
-:EIG00436: 0.9963349 0.9974711 0.9974711 0.9978300 0.9994707
-:EIG00441: 0.9994707 1.0017267 1.0017267 1.0039077 1.0113869
-:EIG00446: 1.0113869 1.0115539 1.0134041 1.0134041 1.0162924
-
-:EIG00451: 1.0220726 1.0220726 1.0240287 1.0268626 1.0326198
-:EIG00456: 1.0326198 1.0331859 1.0331859 1.0351982 1.0351982
-:EIG00461: 1.0354947 1.0368073 1.0372752 1.0411479 1.0411479
-:EIG00466: 1.0465359 1.0465359 1.0496735 1.0579300 1.0609894
-:EIG00471: 1.0611719 1.0611719 1.0623356 1.0623356 1.0643104
-:EIG00476: 1.0643562 1.0643562 1.0713144 1.0713144 1.0803829
-:EIG00481: 1.0975661 1.1297788 1.1298211 1.1298211 1.1339779
-:EIG00486: 1.1339779 1.1493179 1.1526675 1.1526675 1.1557852
-:EIG00491: 1.1563068 1.1563068 1.1573442 1.1584935 1.1584935
-:EIG00496: 1.1594257 1.1594257 1.1663449 1.1755028 1.1821269
-
-:EIG00501: 1.1840673 1.1840673 1.1846310 1.1849021 1.1849021
-:EIG00506: 1.1886361 1.1937277 1.1996943 1.1996943 1.2015569
-:EIG00511: 1.2040000 1.2040000 1.2081363 1.2081363 1.2093111
-:EIG00516: 1.2093111 1.2093838 1.2119277 1.2123571 1.2132348
-:EIG00521: 1.2132348 1.2146736 1.2147215 1.2147215 1.2150985
-:EIG00526: 1.2150985 1.2165345 1.2165345 1.2184347 1.2231799
-:EIG00531: 1.2231799 1.2237191 1.2239448 1.2272996 1.2273368
-:EIG00536: 1.2273368 1.2286020 1.2286020 1.2310674 1.2378620
-:EIG00541: 1.2378620 1.2391733 1.2402467 1.2404182 1.2404182
-:EIG00546: 1.2404626 1.2410754 1.2410754 1.2412456 1.2412456
-
-:EIG00551: 1.2416474 1.2432454 1.2434124 1.2434124 1.2508814
-:EIG00556: 1.2508814 1.2545591 1.2588947 1.2714055 1.2714055
-:EIG00561: 1.2729818 1.2739550 1.2739550 1.2774982 1.2779773
-:EIG00566: 1.2779773 1.2799253 1.2807572 1.2807572 1.2820277
-:EIG00571: 1.2949990 1.2955691 1.2976666 1.2976666 1.2999065
-:EIG00576: 1.2999065 1.3016573 1.3016573 1.3036002 1.3155112
-:EIG00581: 1.3159745 1.3159745 1.3170510 1.3197186 1.3197186
-:EIG00586: 1.3226252 1.3226252 1.3242443 1.3242443 1.3249146
-:EIG00591: 1.3263186 1.3270886 1.3270886 1.3311455 1.3341473
-:EIG00596: 1.3361728 1.3361728 1.3477343 1.3481896 1.3481974
-
-:EIG00601: 1.3481974 1.3488558 1.3488558 1.3496560 1.3496560
-:EIG00606: 1.3501527 1.3501527 1.3509035 1.3509035 1.3512959
-:EIG00611: 1.3584511 1.3584511 1.3588681 1.3607626 1.3622448
-:EIG00616: 1.3622448 1.3632035 1.3645730 1.3707521 1.3707521
-:EIG00621: 1.3710941 1.3720231 1.3720231 1.3731958 1.3731958
-:EIG00626: 1.3740961 1.3759279 1.3759279 1.3764691 1.3766805
-:EIG00631: 1.3783771 1.3783771 1.3792813 1.3819018 1.3819576
-:EIG00636: 1.3819576 1.3839982 1.3839982 1.3846997 1.3847108
-:EIG00641: 1.3847108 1.3848544 1.3848544 1.3850390 1.3904196
-:EIG00646: 1.3963812 1.3963812 1.3969734 1.4167054 1.4171403
-
-:EIG00651: 1.4171403 1.4173901 1.4201040 1.4264770 1.4264770
-:EIG00656: 1.4274082 1.4274082 1.4320753 1.4320753 1.4327219
-:EIG00661: 1.4346282 1.4346282 1.4351890 1.4351890 1.4357366
-:EIG00666: 1.4369783 1.4374276 1.4422332 1.4445083 1.4445083
-:EIG00671: 1.4473170 1.4509683 1.4509683 1.4515444 1.4515444
-:EIG00676: 1.4530618 1.4530618 1.4530717 1.4618744 1.4618744
-:EIG00681: 1.4629421 1.4651149 1.4697027 1.4697027 1.4719278
-:EIG00686: 1.4735470 1.4735470 1.4739559 1.4739559 1.4742052
-:EIG00691: 1.4754547 1.4801036 1.4801036 1.4806577 1.4901214
-:EIG00696: 1.4905336 1.4905336 1.4925439 1.4925439 1.4963142
-
-:EIG00701: 1.4963142 1.4964406 1.4984745 1.5022172 1.5022172
-:EIG00706: 1.5041589 1.5041589 1.5045241 1.5049444 1.5056557
-:EIG00711: 1.5056557 1.5066656 1.5066656 1.5067845 1.5071720
-:EIG00716: 1.5071720 1.5073126 1.5245386 1.5245386 1.5256962
-:EIG00721: 1.5262216 1.5262216 1.5263136 1.5277285 1.5277285
-:EIG00726: 1.5300696 1.5416331 1.5416331 1.5426538 1.5473153
-:EIG00731: 1.5551026 1.5551026 1.5553096 1.5567421 1.5567421
-:EIG00736: 1.5579855 1.5592488 1.5692775 1.5692775 1.5725609
-:EIG00741: 1.5725609 1.5748481 1.5748481 1.5762018 1.5769329
-:EIG00746: 1.5769329 1.5771310 1.5775950 1.5775950 1.5776455
-
-:EIG00751: 1.5819613 1.5828803 1.5845480 1.5845480 1.5845965
-:EIG00756: 1.5860767 1.5860767 1.5886707 1.5965651 1.6006419
-:EIG00761: 1.6006419 1.6038025 1.6038025 1.6040150 1.6051626
-:EIG00766: 1.6051626 1.6051769 1.6066289 1.6091435 1.6091435
-:EIG00771: 1.6098370 1.6098370 1.6106844 1.6166893 1.6183120
-:EIG00776: 1.6183120 1.6292376 1.6348895 1.6348895 1.6393686
-:EIG00781: 1.6393686 1.6400394 1.6400742 1.6423329 1.6423329
-:EIG00786: 1.6482012 1.6482012 1.6483073 1.6490939 1.6505302
-:EIG00791: 1.6505302 1.6512362 1.6515733 1.6515733 1.6528089
-:EIG00796: 1.6533075 1.6533075 1.6538898 1.6538898 1.6551609
-
-:EIG00801: 1.6591058 1.6600162 1.6600162 1.6614571 1.6614571
-:EIG00806: 1.6623390 1.6626358 1.6626358 1.6630529 1.6640258
-:EIG00811: 1.6640258 1.6647761 1.6647909 1.6647909 1.6679536
-:EIG00816: 1.6718894 1.6767539 1.6767539 1.6790662 1.6924199
-:EIG00821: 1.6965501 1.6977024 1.6977024 1.6978942 1.6978942
-:EIG00826: 1.6991851 1.6991851 1.7017451 1.7017451 1.7033029
-:EIG00831: 1.7047610 1.7241049 1.7255424 1.7255424 1.7259193
-:EIG00836: 1.7259193 1.7297723 1.7387784 1.7555428 1.7555457
-:EIG00841: 1.7555457 1.7562415 1.7562415 1.7578770 1.7578770
-:EIG00846: 1.7581610 1.7595958 1.7595958 1.7605832 1.7605832
-
-:EIG00851: 1.7609479 1.7636557 1.7686372 1.7686372 1.7707002
-:EIG00856: 1.7716354 1.7716354 1.7745203 1.7759970 1.7759970
-:EIG00861: 1.7809052 1.7862392 1.7866989 1.7870058 1.7870058
-:EIG00866: 1.7870181 1.7870181 1.7880554 1.7887842 1.7887842
-:EIG00871: 1.7889691 1.7889691 1.7890277 1.7903662 1.7903662
-:EIG00876: 1.7942803 1.7942803 1.7952678 1.7952678 1.7966415
-:EIG00881: 1.7973621 1.8008645 1.8015441 1.8015441 1.8075131
-:EIG00886: 1.8120676 1.8288927 1.8289356 1.8289356 1.8296539
-:EIG00891: 1.8296539 1.8331693 1.8372075 1.8372075 1.8378678
-:EIG00896: 1.8392774 1.8392774 1.8448225 1.8448225 1.8454883
-
-:EIG00901: 1.8490855 1.8527460 1.8527460 1.8584694 1.8623834
-:EIG00906: 1.8623834 1.8682219 1.8682219 1.8709801 1.8716164
-:EIG00911: 1.8716622 1.8716622 1.8727709 1.8727709 1.8814936
-:EIG00916: 1.8866676 1.8866676 1.8893788 1.8895090 1.8895090
-:EIG00921: 1.8935277 1.8960522 1.8960522 1.9015962 1.9015962
-:EIG00926: 1.9029960 1.9036877 1.9036877 1.9038034 1.9040508
-:EIG00931: 1.9040508 1.9054093 1.9065755 1.9106481 1.9111317
-:EIG00936: 1.9111317 1.9215774 1.9215774 1.9241561 1.9249994
-:EIG00941: 1.9251054 1.9251054 1.9256232 1.9256232 1.9280244
-:EIG00946: 1.9280244 1.9286262 1.9312763 1.9395425 1.9395425
-
-:EIG00951: 1.9395970 1.9409502 1.9409502 1.9445779 1.9445779
-:EIG00956: 1.9459792 1.9472303 1.9472303 1.9474263 1.9489096
-:EIG00961: 1.9527785 1.9527785 1.9535708 1.9537155 1.9537155
-:EIG00966: 1.9561375 1.9561375 1.9561457 1.9573631 1.9576597
-:EIG00971: 1.9577655 1.9577655 1.9606450 1.9623822 1.9635979
-:EIG00976: 1.9635979 1.9654170 1.9658196 1.9658196 1.9678024
-:EIG00981: 1.9681715 1.9681715 1.9696137 1.9700920 1.9700920
-:EIG00986: 1.9705943 1.9712006 1.9712006 1.9741679 1.9741679
-:EIG00991: 1.9746285 1.9746285 1.9765187 1.9765187 1.9766266
-:EIG00996: 1.9813243 1.9817939 1.9888672 1.9888672 1.9920806
-
-:EIG01001: 1.9962172 1.9962172 1.9978871 1.9978871 2.0090556
-:EIG01006: 2.0090556 2.0091646 2.0094206 2.0182649 2.0217078
-:EIG01011: 2.0217078 2.0220192 2.0223865 2.0231468 2.0231468
-:EIG01016: 2.0235885 2.0246667 2.0246667 2.0263632 2.0263632
-:EIG01021: 2.0350122 2.0452188 2.0452188 2.0466489 2.0476113
-:EIG01026: 2.0477220 2.0477220 2.0481246 2.0486410 2.0487031
-:EIG01031: 2.0487031 2.0507529 2.0507529 2.0515218 2.0530201
-:EIG01036: 2.0530201 2.0545622 2.0545622 2.0587954 2.0587954
-:EIG01041: 2.0588276 2.0612275 2.0613039 2.0613039 2.0624306
-:EIG01046: 2.0624306 2.0644426 2.0649604 2.0649604 2.0649943
-
-:EIG01051: 2.0715235 2.0724345 2.0724345 2.0738900 2.0742339
-:EIG01056: 2.0742339 2.0921040 2.0935130 2.0935130 2.0969386
-:EIG01061: 2.0994023 2.0994023 2.1066668 2.1085673 2.1085673
-:EIG01066: 2.1093468 2.1102095 2.1102095 2.1103526 2.1111421
-:EIG01071: 2.1117180 2.1117180 2.1158269 2.1158269 2.1165542
-:EIG01076: 2.1170907 2.1170907 2.1174557 2.1174557 2.1181052
-:EIG01081: 2.1213459 2.1218566 2.1218566 2.1229131 2.1229131
-:EIG01086: 2.1231975 2.1276862 2.1400424 2.1400424 2.1504175
-:EIG01091: 2.1504175 2.1510074 2.1518487 2.1518487 2.1535830
-:EIG01096: 2.1538280 2.1539250 2.1568267 2.1568267 2.1589471
-
-:EIG01101: 2.1589471 2.1597323 2.1620562 2.1620562 2.1627217
-:EIG01106: 2.1627217 2.1628809 2.1632278 2.1632278 2.1634731
-:EIG01111: 2.1637159 2.1650612 2.1650612 2.1655104 2.1655104
-:EIG01116: 2.1698541 2.1701910 2.1703681 2.1703681 2.1705170
-:EIG01121: 2.1722833 2.1722833 2.1757291 2.1763355 2.1763355
-:EIG01126: 2.1820671 2.1840705 2.1840705 2.1845824 2.1856308
-:EIG01131: 2.1858329 2.1863816 2.1863816 2.1864036 2.1864036
-:EIG01136: 2.1871452 2.1871452 2.1877478 2.1877478 2.1903610
-:EIG01141: 2.1909814 2.1930129 2.1930129 2.1980912 2.1999999
-:EIG01146: 2.2003546 2.2003546 2.2018557 2.2018557 2.2023279
-
-:EIG01151: 2.2067963 2.2078813 2.2078813 2.2085907 2.2088781
-:EIG01156: 2.2088781 2.2088904 2.2088904 2.2099457 2.2099457
-:EIG01161: 2.2100966 2.2111492 2.2117729 2.2117729 2.2120727
-:EIG01166: 2.2126737 2.2137244 2.2137244 2.2149980 2.2166574
-:EIG01171: 2.2167596 2.2167596 2.2182928 2.2182928 2.2199716
-:EIG01176: 2.2203143 2.2203143 2.2206887 2.2206887 2.2211025
-:EIG01181: 2.2215961 2.2215961 2.2223431 2.2223431 2.2231925
-:EIG01186: 2.2247243 2.2252809 2.2252809 2.2286873 2.2307001
-:EIG01191: 2.2431902 2.2433031 2.2433031 2.2433759 2.2433759
-:EIG01196: 2.2446963 2.2448053 2.2448053 2.2488687 2.2488687
-
-:EIG01201: 2.2494244 2.2527060 2.2527060 2.2543161 2.2557440
-:EIG01206: 2.2557440 2.2566044 2.2577026 2.2602834 2.2602834
-:EIG01211: 2.2717462 2.2717462 2.2722404 2.2739130 2.2739130
-:EIG01216: 2.2748433 2.2928384 2.3050262 2.3050262 2.3064068
-:EIG01221: 2.3103476 2.3103476 2.3369382 2.3410532 2.3410532
-:EIG01226: 2.3436560 2.3436560 2.3443692 2.3464581 2.3484327
-:EIG01231: 2.3489666 2.3489666 2.3508098 2.3510916 2.3510916
-:EIG01236: 2.3547974 2.3560540 2.3560540 2.3566615 2.3566615
-:EIG01241: 2.3608556 2.3788707 2.3788707 2.3792394 2.3810390
-:EIG01246: 2.3810390 2.3865963 2.3947451 2.3947801 2.3947801
-
-:EIG01251: 2.3955357 2.3955357 2.3969878 2.3969878 2.3977764
-:EIG01256: 2.3984641 2.3984745 2.3992459 2.3992459 2.3996214
-:EIG01261: 2.3997009 2.3997009 2.4020784 2.4020784 2.4045903
-:EIG01266: 2.4045903 2.4098434 2.4098434 2.4100659 2.4127831
-:EIG01271: 2.4129346 2.4129346 2.4132885 2.4135179 2.4135179
-:EIG01276: 2.4143714 2.4161012 2.4161012 2.4162772 2.4177417
-:EIG01281: 2.4179099 2.4179099 2.4186406 2.4186406 2.4198408
-:EIG01286: 2.4198408 2.4203689 2.4207917 2.4207917 2.4215586
-:EIG01291: 2.4215586 2.4231849 2.4244215 2.4277676 2.4277676
-:EIG01296: 2.4315181 2.4360233 2.4399040 2.4403317 2.4403317
-
-:EIG01301: 2.4408538 2.4422925 2.4422925 2.4424550 2.4424550
-:EIG01306: 2.4430881 2.4430881 2.4447529 2.4510223 2.4510223
-:EIG01311: 2.4520863 2.4521356 2.4521356 2.4542074 2.4557871
-:EIG01316: 2.4557871 2.4606250 2.4620299 2.4620414 2.4620414
-:EIG01321: 2.4672396 2.4679339 2.4679339 2.4689854 2.4689854
-:EIG01326: 2.4696732 2.4713221 2.4713221 2.4725602 2.4729757
-:EIG01331: 2.4729757 2.4752190 2.4752190 2.4780620 2.4804844
-:EIG01336: 2.4830555 2.4830555 2.4838932 2.4889348 2.4906454
-:EIG01341: 2.4906454 2.4912201 2.4912201 2.4971397
- ********************************************************
-
-:KPT : NUMBER OF K-POINTS: 10
-:WARN : WARNING: RKmax reduced due to NMATMAX
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-:GAP : -99999. Ry = -9999. eV ( metallic )
- Bandranges (emin - emax) and occupancy:
-:BAN00089: 89 -0.454882 -0.398938 2.00000000
-:BAN00090: 90 -0.437554 -0.396880 2.00000000
-:BAN00091: 91 -0.433541 -0.390941 2.00000000
-:BAN00092: 92 -0.395715 -0.369697 2.00000000
-:BAN00093: 93 -0.383148 -0.307567 2.00000000
-:BAN00094: 94 -0.382624 -0.307567 2.00000000
-:BAN00095: 95 -0.375954 -0.307251 2.00000000
-:BAN00096: 96 -0.340187 -0.299897 2.00000000
-:BAN00097: 97 -0.305806 -0.268404 2.00000000
-:BAN00098: 98 -0.221715 -0.204570 1.89984527
-:BAN00099: 99 -0.205000 -0.193244 0.10015473
-:BAN00100: 100 -0.197419 -0.193244 0.00000000
-:BAN00101: 101 -0.156393 -0.100082 0.00000000
-:BAN00102: 102 -0.099434 -0.071646 0.00000000
-:BAN00103: 103 -0.098583 -0.058623 0.00000000
-:BAN00104: 104 -0.090769 -0.043056 0.00000000
- Energy to separate low and high energystates: -999.00000
-
-
-:NOE : NUMBER OF ELECTRONS = 196.000
-
-:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2049590813
-:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
-
-
-
-
-:POS001: ATOM -1 POSITION = 0.59987 0.40013 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 1
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 1.815976
-:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL001: 0.6547 1.1370 0.0207 0.0030 0.3773 0.4868 0.2728 0.0023 0.0045 0.0029 0.0011 0.0099
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH001: 0.6547 -1.1786 1.1370 -0.6464 0.0207 -0.8169 0.0030 -0.8290
-
- VXX VYY VZZ UP TO R
-
-:VZZ001: 0.18324 -5.25206 5.06882 1.320
-
-
-
-
-:POS002: ATOM -2 POSITION = 0.86544 0.33290 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 2
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 1.969015
-:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL002: 0.6458 1.2886 0.0302 0.0043 0.4594 0.4798 0.3491 0.0031 0.0096 0.0113 0.0023 0.0036
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH002: 0.6458 -1.2802 1.2886 -0.7363 0.0302 -0.7466 0.0043 -0.8344
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ002: -1.52690 -0.52646 -2.53483 4.06174 1.320
-
-
-
-
-:POS003: ATOM -3 POSITION = 0.00020 0.40034 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 3
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 1.970781
-:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL003: 0.6455 1.2906 0.0300 0.0041 0.4585 0.4826 0.3492 0.0031 0.0107 0.0108 0.0023 0.0027
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL003: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH003: 0.6455 -1.2757 1.2906 -0.7285 0.0300 -0.7638 0.0041 -0.8567
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ003: -1.44004 -0.12033 -2.64085 4.08091 1.320
-
-
-
-
-:POS004: ATOM -4 POSITION = 0.06655 0.33316 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 4
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.981093
-:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL004: 0.6457 1.3002 0.0305 0.0042 0.4772 0.4792 0.3439 0.0031 0.0107 0.0109 0.0027 0.0028
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL004: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH004: 0.6457 -1.2720 1.3002 -0.7237 0.0305 -0.7557 0.0042 -0.8502
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ004: -2.20843 -0.19379 -2.29661 4.50503 1.320
-
-
-
-
-:POS005: ATOM -5 POSITION = 0.20002 0.40005 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 5
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 1.982148
-:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL005: 0.6456 1.3016 0.0307 0.0042 0.3461 0.4757 0.4796 0.0092 0.0051 0.0024 0.0026 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL005: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH005: 0.6456 -1.2710 1.3016 -0.7218 0.0307 -0.7569 0.0042 -0.8519
-
- VXX VYY VZZ UP TO R
-
-:VZZ005: 4.41953 -2.11251 -2.30700 1.320
-
-
-
-
-:POS006: ATOM -6 POSITION = 0.80016 0.60033 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 6
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 1.993880
-:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL006: 0.6461 1.3123 0.0309 0.0043 0.3628 0.4667 0.4831 0.0087 0.0052 0.0028 0.0029 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL006: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH006: 0.6461 -1.2664 1.3123 -0.7125 0.0309 -0.7649 0.0043 -0.8539
-
- VXX VYY VZZ UP TO R
-
-:VZZ006: 3.75557 -1.46757 -2.28799 1.320
-
-
-
-
-:POS007: ATOM -7 POSITION = 0.06661 0.53331 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 7
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 1.987628
-:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL007: 0.6465 1.3058 0.0309 0.0043 0.3438 0.4811 0.4809 0.0087 0.0052 0.0028 0.0028 0.0115
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL007: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH007: 0.6465 -1.2762 1.3058 -0.7277 0.0309 -0.7620 0.0043 -0.8511
-
- VXX VYY VZZ UP TO R
-
-:VZZ007: 4.60845 -2.31251 -2.29594 1.320
-
-
-
-
-:POS008: ATOM -8 POSITION = 0.86659 0.73318 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 8
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 1.982341
-:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL008: 0.6464 1.3004 0.0309 0.0043 0.3397 0.4789 0.4818 0.0093 0.0051 0.0023 0.0030 0.0108
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL008: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH008: 0.6464 -1.2657 1.3004 -0.7184 0.0309 -0.7431 0.0043 -0.8408
-
- VXX VYY VZZ UP TO R
-
-:VZZ008: 4.72001 -2.28904 -2.43096 1.320
-
-
-
-
-:POS009: ATOM -9 POSITION = 0.20004 0.60002 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 9
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 1.984352
-:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL009: 0.6456 1.3036 0.0307 0.0042 0.3460 0.4800 0.4777 0.0093 0.0052 0.0026 0.0023 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL009: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH009: 0.6456 -1.2712 1.3036 -0.7212 0.0307 -0.7571 0.0042 -0.8526
-
- VXX VYY VZZ UP TO R
-
-:VZZ009: 4.45169 -2.29218 -2.15954 1.320
-
-
-
-
-:POS010: ATOM -10 POSITION = 0.26667 0.53334 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 10
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 1.983952
-:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL010: 0.6461 1.3028 0.0308 0.0043 0.3425 0.4800 0.4800 0.0093 0.0051 0.0027 0.0027 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL010: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH010: 0.6461 -1.2707 1.3028 -0.7223 0.0308 -0.7541 0.0043 -0.8490
-
- VXX VYY VZZ UP TO R
-
-:VZZ010: 4.62110 -2.30580 -2.31529 1.320
-
-
-
-
-:POS011: ATOM -11 POSITION = 0.86667 0.93333 0.00000 MULTIPLICITY = 3 ZZ= 6.000 C 11
-
- LMMAX 16
- LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6
-
-:CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 1.982951
-:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL011: 0.6463 1.3012 0.0308 0.0043 0.3402 0.4800 0.4810 0.0087 0.0051 0.0027 0.0028 0.0109
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL011: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH011: 0.6463 -1.2632 1.3012 -0.7154 0.0308 -0.7416 0.0043 -0.8396
-
- VXX VYY VZZ UP TO R
-
-:VZZ011: 4.70376 -2.31811 -2.38563 1.320
-
-
-
-
-:POS012: ATOM -12 POSITION = 0.79998 0.80007 0.00000 MULTIPLICITY = 6 ZZ= 6.000 C 12
-
- LMMAX 28
- LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1
- 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
-
-:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 1.986361
-:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
-:QTL012: 0.6455 1.3057 0.0307 0.0042 0.4789 0.4793 0.3478 0.0031 0.0115 0.0109 0.0023 0.0023
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL012: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH012: 0.6455 -1.2657 1.3057 -0.7148 0.0307 -0.7524 0.0042 -0.8477
-
- QXX QXY QYY QZZ UP TO R
-
-:VZZ012: -2.19092 -0.05252 -2.21530 4.40622 1.320
-
-
-
-
-:POS013: ATOM -13 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 6.000 C 13
-
- LMMAX 7
- LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
-
-:CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 1.988238
-:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
-:QTL013: 0.6441 1.3091 0.0307 0.0042 0.3533 0.9558 0.0000 0.0031 0.0223 0.0053 0.0000 0.0000
- Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
-:EPL013: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000
- Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
-:EPH013: 0.6441 -1.2592 1.3091 -0.7055 0.0307 -0.7479 0.0042 -0.8440
-:VZZ013: EFG INSIDE SPHERE 13 = 4.179409 UP TO R = 1.32000
-
-:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 196.000001
-
-:SUM : SUM OF EIGENVALUES = -172.878814924
-
-
- 1.ATOM C 1 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO001: 1.ATOM 162.669642063 0.000000000 0.000000000 162.669642063
-
-:1S 001: 1S -19.801272119 Ry
-
- 2.ATOM C 2 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO002: 2.ATOM 21.130334783 2.302433654 21.004519687 0.000000000
-
-:1S 002: 1S -19.739628024 Ry
-
- 3.ATOM C 3 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO003: 3.ATOM 35.420355119 -35.172246808 -4.185046151 0.000000000
-
-:1S 003: 1S -19.734648814 Ry
-
- 4.ATOM C 4 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO004: 4.ATOM 13.673593356 -0.955115308 13.640194648 0.000000000
-
-:1S 004: 1S -19.721544190 Ry
-
- 5.ATOM C 5 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO005: 5.ATOM 5.143045286 0.000000000 0.000000000 -5.143045286
-
-:1S 005: 1S -19.719944615 Ry
-
- 6.ATOM C 6 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO006: 6.ATOM 13.589930804 0.000000000 0.000000000 -13.589930804
-
-:1S 006: 1S -19.705250019 Ry
-
- 7.ATOM C 7 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO007: 7.ATOM 1.359609786 0.000000000 0.000000000 1.359609786
-
-:1S 007: 1S -19.720622521 Ry
-
- 8.ATOM C 8 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO008: 8.ATOM 6.311647432 0.000000000 0.000000000 6.311647432
-
-:1S 008: 1S -19.714729210 Ry
-
- 9.ATOM C 9 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO009: 9.ATOM 6.547104304 0.000000000 0.000000000 -6.547104304
-
-:1S 009: 1S -19.718088811 Ry
-
- 10.ATOM C 10 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO010: 10.ATOM 0.350266289 0.000000000 0.000000000 -0.350266289
-
-:1S 010: 1S -19.718109180 Ry
-
- 11.ATOM C 11 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO011: 11.ATOM 4.469117530 0.000000000 0.000000000 -4.469117530
-
-:1S 011: 1S -19.711775462 Ry
-
- 12.ATOM C 12 1 CORE STATES
- CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
-:FCO012: 12.ATOM 5.275516518 -3.249696056 -4.155785133 0.000000000
-
-:1S 012: 1S -19.710617394 Ry
-
- 13.ATOM C 13 1 CORE STATES
-:1S 013: 1S -19.700913149 Ry
-:CINT Core integral, Spin Up atom 1 1.99975932
-:CINT Core integral, Spin Up atom 2 1.99975452
-:CINT Core integral, Spin Up atom 3 1.99975444
-:CINT Core integral, Spin Up atom 4 1.99975407
-:CINT Core integral, Spin Up atom 5 1.99975405
-:CINT Core integral, Spin Up atom 6 1.99975357
-:CINT Core integral, Spin Up atom 7 1.99975385
-:CINT Core integral, Spin Up atom 8 1.99975404
-:CINT Core integral, Spin Up atom 9 1.99975397
-:CINT Core integral, Spin Up atom 10 1.99975397
-:CINT Core integral, Spin Up atom 11 1.99975401
-:CINT Core integral, Spin Up atom 12 1.99975389
-:CINT Core integral, Spin Up atom 13 1.99975381
-
- DENSITY AT NUCLEUS
- JATOM VALENCE SEMI-CORE CORE TOTAL
-:RTO001: 1 4.754971 0.000000 122.811022 127.565993
-:RTO002: 2 4.608880 0.000000 122.765168 127.374047
-:RTO003: 3 4.608275 0.000000 122.763684 127.371959
-:RTO004: 4 4.606790 0.000000 122.759037 127.365827
-:RTO005: 5 4.605034 0.000000 122.758790 127.363824
-:RTO006: 6 4.605795 0.000000 122.752308 127.358103
-:RTO007: 7 4.610156 0.000000 122.755724 127.365880
-:RTO008: 8 4.610608 0.000000 122.758560 127.369168
-:RTO009: 9 4.604179 0.000000 122.757793 127.361972
-:RTO010: 10 4.607977 0.000000 122.757655 127.365632
-:RTO011: 11 4.610069 0.000000 122.758170 127.368239
-:RTO012: 12 4.601897 0.000000 122.756915 127.358812
-:RTO013: 13 4.590505 0.000000 122.756825 127.347330
-
- CHARGES OF NEW CHARGE DENSITY
-:NTO : TOTAL INTERSTITIAL CHARGE= 99.4285735
-:NTO001: TOTAL CHARGE IN SPHERE 1 = 3.8157358
-:NTO002: TOTAL CHARGE IN SPHERE 2 = 3.9687705
-:NTO003: TOTAL CHARGE IN SPHERE 3 = 3.9705353
-:NTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808458
-:NTO005: TOTAL CHARGE IN SPHERE 5 = 3.9819017
-:NTO006: TOTAL CHARGE IN SPHERE 6 = 3.9936344
-:NTO007: TOTAL CHARGE IN SPHERE 7 = 3.9873814
-:NTO008: TOTAL CHARGE IN SPHERE 8 = 3.9820948
-:NTO009: TOTAL CHARGE IN SPHERE 9 = 3.9841075
-:NTO010: TOTAL CHARGE IN SPHERE 10 = 3.9837060
-:NTO011: TOTAL CHARGE IN SPHERE 11 = 3.9827047
-:NTO012: TOTAL CHARGE IN SPHERE 12 = 3.9861154
-:NTO013: TOTAL CHARGE IN SPHERE 13 = 3.9879910
-
-:NEC01: NUCLEAR AND ELECTRONIC CHARGE 294.00000 293.98797
-
- CHARGES OF OLD CHARGE DENSITY
-:OTO : TOTAL INTERSTITIAL CHARGE= 99.4333617
-:OTO001: TOTAL CHARGE IN SPHERE 1 = 3.8217551
-:OTO002: TOTAL CHARGE IN SPHERE 2 = 3.9693125
-:OTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704491
-:OTO004: TOTAL CHARGE IN SPHERE 4 = 3.9808174
-:OTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813057
-:OTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928164
-:OTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872444
-:OTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819459
-:OTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834312
-:OTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835686
-:OTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825652
-:OTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853798
-:OTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869880
-
-:NEC02: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
- CONVERGENCE TEST
-:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072438
-:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006451
-:DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001781
-:DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000624
-:DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0007188
-:DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0009840
-:DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001611
-:DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001728
-:DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008096
-:DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001601
-:DTO011: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 11 = 0.0001617
-:DTO012: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 12 = 0.0008796
-:DTO013: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 13 = 0.0011994
-
-:DIS : CHARGE DISTANCE ( 0.0072438 for atom 1 spin 1) 0.0008781
-:BIG check (qbig,qrms,qtot) 0.241D-02 0.133D-02 0.878D-03
-
-******************************************************
-* MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS *
-* Unpredicted Step Limit 0.150000 *
-* Plane Wave Dynamic Rescaling *
-* Dynamic Regularization Active *
-* Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 *
-* SQRT Multiplicity/Degeneracy *
-* Trust Region Control Active *
-* Max Number of Memory Steps 8 *
-******************************************************
-
- :WARNING: Number of PWs changed, you may want to restart broyden after iteratio
- n 39 6739 6695
-:PLANE: INTERSTITIAL TOTAL 4.70134 DISTAN 1.102E-01 %
-:CHARG: CLM CHARGE /ATOM 10.33951 DISTAN 3.752E-02 %
- Step History
- 1 1.5876E-01 9.9302E-01 1.7815E-03 1.0000E+00
- 2 1.5926E-01 9.5463E-01 1.4579E-03 1.0000E+00
- 3 1.6320E-01 1.0084E+00 2.0776E-03 1.0000E+00
- 4 1.6452E-01 1.0097E+00 1.7583E-03 1.0000E+00
- 5 1.6436E-01 9.8742E-01 1.4061E-03 1.0000E+00
- 6 1.6532E-01 1.0807E+00 3.3945E-03 1.0000E+00
- 7 1.5939E-01 9.5293E-01 8.3104E-04 1.0000E+00
- 8 1.6014E-01 9.5293E-01 1.6749E-03 1.0000E+00
-:INFO : Number of Memory Steps 8 Skipping 31
-
-SY Eigenvalues and Diagonal & YY Eigenvalues
- # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag
- 1 1.283375E+00 0.000000E+00 1.504546E-02 7.996045E+00 9.280907E+00 0.000000E+00
- 2 8.693788E-04 0.000000E+00 1.297427E-02 3.022765E-03 2.746598E-03 0.000000E+00
- 3 1.661780E-04 0.000000E+00 3.002626E-01 5.834249E-04 1.006039E-03 0.000000E+00
- 4 3.729616E-05 0.000000E+00 3.088526E-01 3.117999E-04 -2.390895E-04 0.000000E+00
- 5 2.876747E-06 0.000000E+00 3.080683E-01 3.673603E-05 3.033560E-05 0.000000E+00
- 6 7.081551E-08 0.000000E+00 3.056869E-01 6.003373E-09 -1.097343E-06 0.000000E+00
- 7 -4.289081E-09 6.428446E-09 2.401130E-02 1.744890E-07 7.878321E-09 0.000000E+00
- 8 -4.289081E-09 -6.428446E-09 9.548943E-03 1.112489E-07 3.348506E-07 0.000000E+00
-
-:INFO : <Y>/<S> 0.388D+01 0.623D+01
-:INFO : Ratio Explained 1.198E-06
-Expected diagonalization 2.5000E-04 2.5000E-04
-:INFO : Singular value 9.354E+00 Weight 1.000E+00 Projections 1.416E-02 -2.523E-02
-:INFO : Singular value 3.265E-03 Weight 9.942E-01 Projections 1.405E-02 -1.330E-02
-:INFO : Singular value 1.977E-03 Weight 9.843E-01 Projections 5.763E-03 -7.244E-03
-:INFO : Singular value 2.093E-04 Weight 4.120E-01 Projections 6.399E-03 8.095E-03
-:INFO : Singular value 1.669E-05 Weight 4.438E-03 Projections -3.418E-03 -4.038E-05
-:INFO : Singular value 2.380E-06 Weight 9.062E-05 Projections 5.502E-03 1.891E-08
-:INFO : Singular value 1.385E-07 Weight 3.069E-07 Projections 1.472E-02 2.353E-08
-:INFO : Singular value 7.747E-09 Weight 9.602E-10 Projections 1.418E-02 9.251E-12
-:INFOA : Angle/Mag Pratt to MSEC Cauchy 179.02 5.239E+00
-:INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.80 1.738E+02
-:INFOA : Angle MSEC to MSR1 Cauchy 1.00
-:INFO : Bounds 0.160D+00 0.200D+00 0.276D+02 0.160D+00
-:DIRM : MEMORY 8/8 RESCALE 9.74 RED 1.011 PRED 0.002 NEXT 0.005 COND 1.17E+00
-:INFOA : Angle MSEC to MSR1 Full 0.55
-Limited by Atoms F by Step F
-:DIRP : |MSR1|= 4.196E-03 |PRATT|= 5.045E-02 ANGLE= 31.8 DEGREES
-:DIRQ : |MSR1|= 4.597E-03 |PRATT|= 5.044E-02 ANGLE= 33.4 DEGREES
-:DIR : |MSR1|= 6.224E-03 |PRATT|= 7.134E-02 ANGLE= 32.7 DEGREES
-:MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.160 Newton 1.000
-
- CHARGES OF MIXED CHARGE DENSITY
-:CTO : TOTAL INTERSTITIAL CHARGE= 99.4342173
-:CTO001: TOTAL CHARGE IN SPHERE 1 = 3.8216275
-:CTO002: TOTAL CHARGE IN SPHERE 2 = 3.9692741
-:CTO003: TOTAL CHARGE IN SPHERE 3 = 3.9704316
-:CTO004: TOTAL CHARGE IN SPHERE 4 = 3.9807977
-:CTO005: TOTAL CHARGE IN SPHERE 5 = 3.9813107
-:CTO006: TOTAL CHARGE IN SPHERE 6 = 3.9928339
-:CTO007: TOTAL CHARGE IN SPHERE 7 = 3.9872310
-:CTO008: TOTAL CHARGE IN SPHERE 8 = 3.9819295
-:CTO009: TOTAL CHARGE IN SPHERE 9 = 3.9834431
-:CTO010: TOTAL CHARGE IN SPHERE 10 = 3.9835506
-:CTO011: TOTAL CHARGE IN SPHERE 11 = 3.9825499
-:CTO012: TOTAL CHARGE IN SPHERE 12 = 3.9853890
-:CTO013: TOTAL CHARGE IN SPHERE 13 = 3.9869995
-
-:NEC03: NUCLEAR AND ELECTRONIC CHARGE 294.00000 294.00000
-
-
-:ENE : *WARNING** TOTAL ENERGY IN Ry = -3714.22707465
-
- TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
-:FOR001: 1.ATOM 25.514 0.000 0.000 -25.514 partial forces
-:FOR002: 2.ATOM 50.639 -50.440 4.484 0.000 partial forces
-:FOR003: 3.ATOM 10.745 -0.018 10.745 0.000 partial forces
-:FOR004: 4.ATOM 6.459 -5.342 -3.632 0.000 partial forces
-:FOR005: 5.ATOM 3.995 0.000 0.000 3.995 partial forces
-:FOR006: 6.ATOM 34.481 0.000 0.000 34.481 partial forces
-:FOR007: 7.ATOM 2.679 0.000 0.000 -2.679 partial forces
-:FOR008: 8.ATOM 9.042 0.000 0.000 -9.042 partial forces
-:FOR009: 9.ATOM 4.807 0.000 0.000 4.807 partial forces
-:FOR010: 10.ATOM 0.712 0.000 0.000 0.712 partial forces
-:FOR011: 11.ATOM 1.822 0.000 0.000 1.822 partial forces
-:FOR012: 12.ATOM 3.336 1.849 2.777 0.000 partial forces
-:FOR013: 13.ATOM 0.000 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
-:FCA001: 1.ATOM -12.757 22.096 0.000 partial forces
-:FCA002: 2.ATOM -50.440 4.484 0.000 partial forces
-:FCA003: 3.ATOM -0.018 10.745 0.000 partial forces
-:FCA004: 4.ATOM -5.342 -3.632 0.000 partial forces
-:FCA005: 5.ATOM 1.997 3.460 0.000 partial forces
-:FCA006: 6.ATOM 17.240 29.861 0.000 partial forces
-:FCA007: 7.ATOM -2.679 0.000 0.000 partial forces
-:FCA008: 8.ATOM -4.521 -7.830 0.000 partial forces
-:FCA009: 9.ATOM 4.807 0.000 0.000 partial forces
-:FCA010: 10.ATOM 0.356 0.617 0.000 partial forces
-:FCA011: 11.ATOM 1.822 0.000 0.000 partial forces
-:FCA012: 12.ATOM 1.849 2.777 0.000 partial forces
-:FCA013: 13.ATOM 0.000 0.000 0.000 partial forces
-
- TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
-:FGL001: 1.ATOM -14.730401938 14.730401938 0.000000000 partial forces
-:FGL002: 2.ATOM -58.243499725 -24.638181362 0.000000000 partial forces
-:FGL003: 3.ATOM -0.021082531 10.734075740 0.000000000 partial forces
-:FGL004: 4.ATOM -6.167839139 -6.715860148 0.000000000 partial forces
-:FGL005: 5.ATOM 2.306464760 4.612929521 0.000000000 partial forces
-:FGL006: 6.ATOM 19.907344510 39.814689020 0.000000000 partial forces
-:FGL007: 7.ATOM -3.093407524 -1.546703762 0.000000000 partial forces
-:FGL008: 8.ATOM -5.220330972 -10.440661944 0.000000000 partial forces
-:FGL009: 9.ATOM 5.550214580 2.775107290 0.000000000 partial forces
-:FGL010: 10.ATOM 0.411008393 0.822016786 0.000000000 partial forces
-:FGL011: 11.ATOM 2.103331843 1.051665922 0.000000000 partial forces
-:FGL012: 12.ATOM 2.134990855 3.844057837 0.000000000 partial forces
-:FGL013: 13.ATOM 0.000000000 0.000000000 0.000000000 partial forces
diff --git a/tests/test_parsing.py b/tests/test_parsing.py
index d93d0292e52faf6fa6c6f2293a8646bd6ce42147..a15b1f839967682e33aa8e48cf828e6fcb3145c4 100644
--- a/tests/test_parsing.py
+++ b/tests/test_parsing.py
@@ -31,11 +31,11 @@ parser_examples = [
('parsers/exciting', 'tests/data/parsers/exciting/GW/INFO.OUT'),
('parsers/vasp', 'tests/data/parsers/vasp/vasp.xml'),
('parsers/vaspoutcar', 'tests/data/parsers/vasp_outcar/OUTCAR'),
- ('parsers/fhi-aims', 'tests/data/parsers/aims.out'),
+ ('parsers/fhi-aims', 'tests/data/parsers/fhi-aims/aims.out'),
('parsers/cp2k', 'tests/data/parsers/cp2k/si_bulk8.out'),
('parsers/crystal', 'tests/data/parsers/crystal/si.out'),
('parsers/cpmd', 'tests/data/parsers/cpmd/geo_output.out'),
- ('parsers/nwchem', 'tests/data/parsers/nwchem/md/output.out'),
+ ('parsers/nwchem', 'tests/data/parsers/nwchem/single_point/output.out'),
('parsers/bigdft', 'tests/data/parsers/bigdft/n2_output.out'),
('parsers/wien2k', 'tests/data/parsers/wien2k/AlN/AlN_ZB.scf'),
]
@@ -44,7 +44,7 @@ faulty_unknown_one_d_matid_example = [
('parsers/template', 'tests/data/normalizers/no_sim_cell_boolean_positions.json')
]
-correct_num_output_files = 22
+correct_num_output_files = 14
class TestLocalBackend(object):