DBCSR| Multiplication driver SMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Multiplication size stacks 3 DBCSR| Use subcommunicators T DBCSR| Use MPI combined types F DBCSR| Use MPI memory allocation T DBCSR| Use Communication thread T DBCSR| Communication thread load 87 **** **** ****** ** PROGRAM STARTED AT 2016-05-24 14:24:32.592 ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70 ** **** ****** PROGRAM STARTED BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 11296 **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l ab-base/parsers/cp2k/test/unittests/c p2k_2.6.2/input_preprocessing/variabl e_multiple CP2K| version string: CP2K version 2.6.2 CP2K| source code revision number: svn:15893 CP2K| is freely available from http://www.cp2k.org/ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200 CP2K| Program compiled on lauri-Lenovo-Z50-70 CP2K| Program compiled for Linux-x86-64-gfortran_basic CP2K| Input file name main.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ../../BASIS_SET GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name ../../GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name PROJECT GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level HIGH GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 8070360 8070360 8070360 8070360 MEMORY| MemFree 1671928 1671928 1671928 1671928 MEMORY| Buffers 965184 965184 965184 965184 MEMORY| Cached 2519388 2519388 2519388 2519388 MEMORY| Slab 499008 499008 499008 499008 MEMORY| SReclaimable 457692 457692 457692 457692 MEMORY| MemLikelyFree 5614192 5614192 5614192 5614192 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 216.000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000 CELL_TOP| Angle (a,c), beta [degree]: 90.000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000 CELL_TOP| Numerically orthorhombic: YES SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS NUMBER OF SUBCELLS :: 2 2 2 NUMBER OF PERIODIC IMAGES :: 1 1 1 NUMBER OF INTERACTING SUBCELLS :: 1 1 1 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 216.000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 216.000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000 CELL_REF| Angle (b,c), alpha [degree]: 90.000 CELL_REF| Angle (a,c), beta [degree]: 90.000 CELL_REF| Angle (a,b), gamma [degree]: 90.000 CELL_REF| Numerically orthorhombic: YES ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K Developers Group (2000 - 2014) ** ** ** ******************************************************************************* RADII: ORBITAL BASIS in angstrom Kind Label Radius OCE Radius 1 Si 3.133470 3.133470 RADII: SHELL SETS OF ORBITAL BASIS in angstrom Kind Label Set Radius 1 Si 1 3.133470 2 1.871900 RADII: PRIMITIVE GAUSSIANS OF ORBITAL BASIS in anKindomLabel Set Radius 1 Si 1 0.706108 1.174495 1.946185 3.133470 1 Si 2 1.871900 RADII: GEMINAL BASIS in angstrom Kind Label Radius 1 Si no basis RADII: SHELL SETS OF GEMINAL BASIS in angstrom Kind Label Set Radius 1 Si no basis RADII: PRIMITIVE GEMINALS OF GEMINAL BASIS in angKindm Label Set Radius 1 Si no basis RADII: AUXILLIARY BASIS in angstrom Kind Label Radius OCE Radius 1 Si no basis RADII: SHELL SETS OF AUXILLIARY BASIS in angstromKind Label Set Radius 1 Si no basis RADII: PRIMITIVE GAUSSIANS OF AUXILLIARY BASIS inKindstLabel Set Radius 1 Si no basis RADII: LOCAL RI BASIS in angstrom Kind Label Radius OCE Radius 1 Si no basis RADII: SHELL SETS OF LOCAL RI BASIS in angstrom Kind Label Set Radius 1 Si no basis RADII: PRIMITIVE GAUSSIANS OF LOCAL RI BASIS in aKindroLabel Set Radius 1 Si no basis RADII: CORE CHARGE DISTRIBUTIONS in angstrom Kind Label Radius 1 Si 1.169085 RADII: LOCAL PART OF GTH/ELP PP in angstrom Kind Label Radius 1 Si 0.845813 RADII: NON-LOCAL PART OF GTH PP in angstrom Kind Label Radius 1 Si 0.886790 RADII: ONE CENTER PROJECTORS in angstrom Kind Label Radius DISTRIBUTION OF THE MOLECULES Process Number of molecules 0 1 Sum 1 Process Kind Local molecules (global indices) 0 1 1 DISTRIBUTION OF THE PARTICLES Process Number of particles 0 1 Sum 1 Process Kind Local particles (global indices) 0 1 1 DFT| Spin restricted Kohn-Sham (RKS) calculation RKS DFT| Multiplicity 1 DFT| Number of spin states 1 DFT| Charge 0 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 DFT| XC density smoothing NONE DFT| XC derivatives PW FUNCTIONAL| ROUTINE=NEW FUNCTIONAL| PADE: FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) QS| Method: GPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 2 QS| Density cutoff [a.u.]: 140.0 QS| Multi grid cutoff [a.u.]: 1) grid level 140.0 QS| 2) grid level 46.7 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 12.5 QS| Consistent realspace mapping and integration QS| Interaction thresholds: eps_pgf_orb: 3.2E-02 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-05 QS| eps_rho_gspace: 1.0E-03 QS| eps_rho_rspace: 1.0E-03 QS| eps_gvg_rspace: 3.2E-02 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 3.2E-04 ATOMIC KIND INFORMATION 1. Atomic kind: Si Number of atoms: 1 Orbital Basis Set DZVP-GTH-PADE Number of orbital shell sets: 2 Number of orbital shells: 5 Number of primitive Cartesian functions: 5 Number of Cartesian basis functions: 14 Number of spherical basis functions: 13 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 3s 1.203242 0.269412 0.468841 -0.102290 0.167986 -0.147195 0.057562 -0.015996 1 2 4s 1.203242 0.000000 0.468841 0.000000 0.167986 0.000000 0.057562 0.083755 1 3 4px 1.203242 0.085242 0.468841 -0.143473 0.167986 -0.083408 0.057562 -0.014565 1 3 4py 1.203242 0.085242 0.468841 -0.143473 0.167986 -0.083408 0.057562 -0.014565 1 3 4pz 1.203242 0.085242 0.468841 -0.143473 0.167986 -0.083408 0.057562 -0.014565 1 4 5px 1.203242 0.000000 0.468841 0.000000 0.167986 0.000000 0.057562 0.040189 1 4 5py 1.203242 0.000000 0.468841 0.000000 0.167986 0.000000 0.057562 0.040189 1 4 5pz 1.203242 0.000000 0.468841 0.000000 0.167986 0.000000 0.057562 0.040189 2 1 3dx2 0.450000 0.406941 2 1 3dxy 0.450000 0.704842 2 1 3dxz 0.450000 0.704842 2 1 3dy2 0.450000 0.406941 2 1 3dyz 0.450000 0.704842 2 1 3dz2 0.450000 0.406941 Potential information for GTH-PADE-q4 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 2.582645 Electronic configuration (s p d ...): 2 2 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.440000 -7.336103 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.422738 5.906928 -1.261894 -1.261894 3.258196 1 0.484278 2.727013 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 1 - Shell sets: 2 - Shells: 5 - Primitive Cartesian functions: 5 - Cartesian basis functions: 14 - Spherical basis functions: 13 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 0 - Non-local part of the GTH pseudopotential: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855 REQUESTED STRUCTURE DATA SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 140.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -32 31 Points: 64 PW_GRID| Bounds 2 -32 31 Points: 64 PW_GRID| Bounds 3 -32 31 Points: 64 PW_GRID| Volume element (a.u.^3) 0.5560E-02 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 46.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -18 17 Points: 36 PW_GRID| Bounds 2 -18 17 Points: 36 PW_GRID| Bounds 3 -18 17 Points: 36 PW_GRID| Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -32 31 Points: 64 RS_GRID| Bounds 2 -32 31 Points: 64 RS_GRID| Bounds 3 -32 31 Points: 64 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -18 17 Points: 36 RS_GRID| Bounds 2 -18 17 Points: 36 RS_GRID| Bounds 3 -18 17 Points: 36 DISTRIBUTION OF THE PARTICLES (ROWS) Process row Number of particles Number of matrix rows 0 1 -1 Sum 1 -1 DISTRIBUTION OF THE PARTICLES (COLUMNS) Process col Number of particles Number of matrix columns 0 1 -1 Sum 1 -1 { id_nr= 1 ref_count= 1, n_row_distribution= 1, row_distribution= ( 0,), n_col_distribution= 1, col_distribution= ( 0,), n_local_rows= ( 1,), local_rows=( ( 1 ) ), n_local_cols= ( 1,), local_cols=( ( 1 ) ), blacs_env= group= 0, ref_count= 5, mepos=( 0, 0), num_pe=( 1, 1), blacs2mpi= 0 para_env=, my_pid= 0, n_pid= 1 } } DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 7 Total number of matrix elements: 1183 Average number of particle pairs: 7 Maximum number of particle pairs: 7 Average number of matrix element: 1183 Maximum number of matrix elements: 1183 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 1 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 1 Maximum number of blocks per CPU: 1 Average number of matrix elements per CPU: 179 Maximum number of matrix elements per CPU: 179 Initializing the DDAPC Environment Number of electrons: 4 Number of occupied orbitals: 2 Number of molecular orbitals: 2 Number of orbital functions: 13 Number of independent orbital functions: 13 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: Si Electronic structure Total number of core electrons 10.00 Total number of valence electrons 4.00 Total number of electrons 14.00 Multiplicity not specified S [ 2.00 2.00] 2.00 P [ 6.00] 2.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.191310 -3.618313869735 2 0.731569E-01 -3.691159009622 3 0.405574E-02 -3.699900512584 4 0.328704E-02 -3.699908407293 5 0.320845E-02 -3.699909118998 6 0.316809E-02 -3.699909477757 7 0.331859E-05 -3.699923449535 8 0.110258E-06 -3.699923449550 Energy components [Hartree] Total Energy :: -3.699923449550 Band Energy :: -1.012729790251 Kinetic Energy :: 1.397012768229 Potential Energy :: -5.096936217779 Virial (-V/T) :: 3.648453567279 Core Energy :: -5.703543362687 XC Energy :: -0.980691562795 Coulomb Energy :: 2.984311475932 Total Pseudopotential Energy :: -7.145739758818 Local Pseudopotential Energy :: -7.987908627736 Nonlocal Pseudopotential Energy :: 0.842168868918 Confinement :: 0.451836279031 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.378230 -10.292155 1 1 2.000 -0.128135 -3.486734 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 4 3.964 1.009 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9990104815 0.0009895185 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033824072 Total charge density g-space grids: -0.0033824072 Core Hamiltonian energy: 2.0193102260 Hartree energy: 5.4724740726 Exchange-correlation energy: -0.9887724773 Coulomb (electron-electron) energy: 1.1651958770 Maximum deviation from MO S-orthonormality 0.1000E+01 Minimum/Maximum MO magnitude 0.0000E+00 0.0000E+00 1 P_Mix/Diag. 0.40E+00 0.1 0.73593493 -3.7549806068 -3.75E+00 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9990131536 0.0009868464 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033850793 Total charge density g-space grids: -0.0033850793 Core Hamiltonian energy: 1.9753444472 Hartree energy: 5.5142645166 Exchange-correlation energy: -0.9819822589 Coulomb (electron-electron) energy: 1.1402168871 Maximum deviation from MO S-orthonormality 0.2220E-15 Minimum/Maximum MO magnitude 0.9214E+00 0.9953E+00 DIIS | The SCF DIIS buffer was allocated and initialized DIIS | Current SCF DIIS buffer size: 1 DIIS | Maximum SCF DIIS error vector element: 2.954E-02 DIIS | Current SCF convergence: 7.359E-01 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 2 P_Mix/Diag. 0.40E+00 0.1 1.12637451 -3.7503657233 4.61E-03 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9990092806 0.0009907194 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033812063 Total charge density g-space grids: -0.0033812063 Core Hamiltonian energy: 1.9597870456 Hartree energy: 5.5248227500 Exchange-correlation energy: -0.9765414845 Coulomb (electron-electron) energy: 1.1264410580 Maximum deviation from MO S-orthonormality 0.6661E-15 Minimum/Maximum MO magnitude 0.9590E+00 0.1013E+01 DIIS | Current SCF DIIS buffer size: 2 DIIS | Maximum SCF DIIS error vector element: 3.082E-02 DIIS | Current SCF convergence: 1.126E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 3 P_Mix/Diag. 0.40E+00 0.1 1.08809980 -3.7499241170 4.42E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989762690 0.0010237310 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033481947 Total charge density g-space grids: -0.0033481947 Core Hamiltonian energy: 1.9550706747 Hartree energy: 5.5254933744 Exchange-correlation energy: -0.9729614167 Coulomb (electron-electron) energy: 1.1192694234 Maximum deviation from MO S-orthonormality 0.6661E-15 Minimum/Maximum MO magnitude 0.9774E+00 0.1019E+01 DIIS | Current SCF DIIS buffer size: 3 DIIS | Maximum SCF DIIS error vector element: 3.920E-02 DIIS | Current SCF convergence: 1.088E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 4 P_Mix/Diag. 0.40E+00 0.1 0.97958548 -3.7503897958 -4.66E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989953576 0.0010046424 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033672833 Total charge density g-space grids: -0.0033672833 Core Hamiltonian energy: 1.9504675655 Hartree energy: 5.5312139714 Exchange-correlation energy: -0.9729379657 Coulomb (electron-electron) energy: 1.1177533368 Maximum deviation from MO S-orthonormality 0.6661E-15 Minimum/Maximum MO magnitude 0.9681E+00 0.1020E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 3.755E-02 DIIS | Current SCF convergence: 9.796E-01 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 5 P_Mix/Diag. 0.40E+00 0.1 1.29307407 -3.7492488570 1.14E-03 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989967505 0.0010032495 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033686762 Total charge density g-space grids: -0.0033686762 Core Hamiltonian energy: 1.9489092495 Hartree energy: 5.5323898458 Exchange-correlation energy: -0.9723439541 Coulomb (electron-electron) energy: 1.1162974010 Maximum deviation from MO S-orthonormality 0.1554E-14 Minimum/Maximum MO magnitude 0.9723E+00 0.1022E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 3.417E-02 DIIS | Current SCF convergence: 1.293E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 6 P_Mix/Diag. 0.40E+00 0.1 0.96385578 -3.7490372869 2.12E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989715689 0.0010284311 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033434946 Total charge density g-space grids: -0.0033434946 Core Hamiltonian energy: 1.9487633583 Hartree energy: 5.5320052897 Exchange-correlation energy: -0.9719310339 Coulomb (electron-electron) energy: 1.1154831828 Maximum deviation from MO S-orthonormality 0.5551E-15 Minimum/Maximum MO magnitude 0.9757E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 3.749E-02 DIIS | Current SCF convergence: 9.639E-01 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 7 P_Mix/Diag. 0.40E+00 0.1 0.96023045 -3.7491548140 -1.18E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989923940 0.0010076060 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033643197 Total charge density g-space grids: -0.0033643197 Core Hamiltonian energy: 1.9483707420 Hartree energy: 5.5327870546 Exchange-correlation energy: -0.9720334466 Coulomb (electron-electron) energy: 1.1155764763 Maximum deviation from MO S-orthonormality 0.2220E-15 Minimum/Maximum MO magnitude 0.9743E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 3.657E-02 DIIS | Current SCF convergence: 9.602E-01 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 8 P_Mix/Diag. 0.40E+00 0.1 1.37943795 -3.7488680781 2.87E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989929503 0.0010070497 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033648759 Total charge density g-space grids: -0.0033648759 Core Hamiltonian energy: 1.9479712374 Hartree energy: 5.5331112377 Exchange-correlation energy: -0.9718801627 Coulomb (electron-electron) energy: 1.1152388579 Maximum deviation from MO S-orthonormality 0.1554E-14 Minimum/Maximum MO magnitude 0.9733E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 3.678E-02 DIIS | Current SCF convergence: 1.379E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 9 P_Mix/Diag. 0.40E+00 0.1 1.15427471 -3.7487901157 7.80E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989723318 0.0010276682 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033442575 Total charge density g-space grids: -0.0033442575 Core Hamiltonian energy: 1.9479727733 Hartree energy: 5.5329924617 Exchange-correlation energy: -0.9718301660 Coulomb (electron-electron) energy: 1.1150725212 Maximum deviation from MO S-orthonormality 0.6661E-15 Minimum/Maximum MO magnitude 0.9744E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.189E-02 DIIS | Current SCF convergence: 1.154E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 10 P_Mix/Diag. 0.40E+00 0.1 1.16134313 -3.7488573592 -6.72E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989913383 0.0010086617 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033632639 Total charge density g-space grids: -0.0033632639 Core Hamiltonian energy: 1.9480309372 Hartree energy: 5.5330804102 Exchange-correlation energy: -0.9718683076 Coulomb (electron-electron) energy: 1.1152200799 Maximum deviation from MO S-orthonormality 0.7772E-15 Minimum/Maximum MO magnitude 0.9747E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 3.926E-02 DIIS | Current SCF convergence: 1.161E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 11 P_Mix/Diag. 0.40E+00 0.1 1.45602988 -3.7487493883 1.08E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989906314 0.0010093686 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033625571 Total charge density g-space grids: -0.0033625571 Core Hamiltonian energy: 1.9477549876 Hartree energy: 5.5332976257 Exchange-correlation energy: -0.9717747091 Coulomb (electron-electron) energy: 1.1150171499 Maximum deviation from MO S-orthonormality 0.3331E-15 Minimum/Maximum MO magnitude 0.9732E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 3.878E-02 DIIS | Current SCF convergence: 1.456E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 12 P_Mix/Diag. 0.40E+00 0.1 1.33961256 -3.7487145240 3.49E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989747525 0.0010252475 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033466782 Total charge density g-space grids: -0.0033466782 Core Hamiltonian energy: 1.9477041039 Hartree energy: 5.5332938980 Exchange-correlation energy: -0.9717584165 Coulomb (electron-electron) energy: 1.1149266981 Maximum deviation from MO S-orthonormality 0.1998E-14 Minimum/Maximum MO magnitude 0.9737E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.599E-02 DIIS | Current SCF convergence: 1.340E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 13 P_Mix/Diag. 0.40E+00 0.1 1.35766079 -3.7487528428 -3.83E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989899681 0.0010100319 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033618937 Total charge density g-space grids: -0.0033618937 Core Hamiltonian energy: 1.9477477999 Hartree energy: 5.5333125792 Exchange-correlation energy: -0.9717668029 Coulomb (electron-electron) energy: 1.1150036320 Maximum deviation from MO S-orthonormality 0.1554E-14 Minimum/Maximum MO magnitude 0.9740E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.604E-02 DIIS | Current SCF convergence: 1.358E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 14 P_Mix/Diag. 0.40E+00 0.1 1.51801948 -3.7486988520 5.40E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989886757 0.0010113243 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033606014 Total charge density g-space grids: -0.0033606014 Core Hamiltonian energy: 1.9475631850 Hartree energy: 5.5334525897 Exchange-correlation energy: -0.9717067285 Coulomb (electron-electron) energy: 1.1148699688 Maximum deviation from MO S-orthonormality 0.8882E-15 Minimum/Maximum MO magnitude 0.9730E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.023E-02 DIIS | Current SCF convergence: 1.518E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 15 P_Mix/Diag. 0.40E+00 0.1 1.47060670 -3.7486833819 1.55E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989776439 0.0010223561 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033495695 Total charge density g-space grids: -0.0033495695 Core Hamiltonian energy: 1.9475086678 Hartree energy: 5.5334746245 Exchange-correlation energy: -0.9716916787 Coulomb (electron-electron) energy: 1.1148086952 Maximum deviation from MO S-orthonormality 0.1332E-14 Minimum/Maximum MO magnitude 0.9732E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.893E-02 DIIS | Current SCF convergence: 1.471E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 16 P_Mix/Diag. 0.40E+00 0.1 1.48458223 -3.7487008145 -1.74E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989884025 0.0010115975 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033603282 Total charge density g-space grids: -0.0033603282 Core Hamiltonian energy: 1.9475138458 Hartree energy: 5.5334938745 Exchange-correlation energy: -0.9716906505 Coulomb (electron-electron) energy: 1.1148342399 Maximum deviation from MO S-orthonormality 0.1110E-14 Minimum/Maximum MO magnitude 0.9734E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.042E-02 DIIS | Current SCF convergence: 1.485E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 17 P_Mix/Diag. 0.40E+00 0.1 1.55589728 -3.7486753584 2.55E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989871688 0.0010128312 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033590944 Total charge density g-space grids: -0.0033590944 Core Hamiltonian energy: 1.9474160158 Hartree energy: 5.5335661098 Exchange-correlation energy: -0.9716590240 Coulomb (electron-electron) energy: 1.1147623992 Maximum deviation from MO S-orthonormality 0.8882E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.107E-02 DIIS | Current SCF convergence: 1.556E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 18 P_Mix/Diag. 0.40E+00 0.1 1.53940659 -3.7486693265 6.03E-06 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989801326 0.0010198674 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033520583 Total charge density g-space grids: -0.0033520583 Core Hamiltonian energy: 1.9473816839 Hartree energy: 5.5335833394 Exchange-correlation energy: -0.9716485427 Coulomb (electron-electron) energy: 1.1147281477 Maximum deviation from MO S-orthonormality 0.6661E-15 Minimum/Maximum MO magnitude 0.9730E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.052E-02 DIIS | Current SCF convergence: 1.539E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 19 P_Mix/Diag. 0.40E+00 0.1 1.54640513 -3.7486759475 -6.62E-06 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989870948 0.0010129052 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033590204 Total charge density g-space grids: -0.0033590204 Core Hamiltonian energy: 1.9473767062 Hartree energy: 5.5335969347 Exchange-correlation energy: -0.9716468860 Coulomb (electron-electron) energy: 1.1147341745 Maximum deviation from MO S-orthonormality 0.4441E-15 Minimum/Maximum MO magnitude 0.9731E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.254E-02 DIIS | Current SCF convergence: 1.546E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 20 P_Mix/Diag. 0.40E+00 0.1 1.57401686 -3.7486656733 1.03E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989861744 0.0010138256 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033581001 Total charge density g-space grids: -0.0033581001 Core Hamiltonian energy: 1.9473337893 Hartree energy: 5.5336281064 Exchange-correlation energy: -0.9716329698 Coulomb (electron-electron) energy: 1.1147022204 Maximum deviation from MO S-orthonormality 0.1110E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.146E-02 DIIS | Current SCF convergence: 1.574E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 21 P_Mix/Diag. 0.40E+00 0.1 1.56871467 -3.7486635022 2.17E-06 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989818957 0.0010181043 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033538214 Total charge density g-space grids: -0.0033538214 Core Hamiltonian energy: 1.9473173247 Hartree energy: 5.5336369699 Exchange-correlation energy: -0.9716275328 Coulomb (electron-electron) energy: 1.1146864829 Maximum deviation from MO S-orthonormality 0.7772E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.121E-02 DIIS | Current SCF convergence: 1.569E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 22 P_Mix/Diag. 0.40E+00 0.1 1.57158787 -3.7486656664 -2.16E-06 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989861843 0.0010138157 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033581100 Total charge density g-space grids: -0.0033581100 Core Hamiltonian energy: 1.9473136689 Hartree energy: 5.5336435301 Exchange-correlation energy: -0.9716268146 Coulomb (electron-electron) energy: 1.1146876465 Maximum deviation from MO S-orthonormality 0.4441E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.340E-02 DIIS | Current SCF convergence: 1.572E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 23 P_Mix/Diag. 0.40E+00 0.1 1.58148065 -3.7486620437 3.62E-06 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989855737 0.0010144263 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033574994 Total charge density g-space grids: -0.0033574994 Core Hamiltonian energy: 1.9472969139 Hartree energy: 5.5336556011 Exchange-correlation energy: -0.9716213498 Coulomb (electron-electron) energy: 1.1146750644 Maximum deviation from MO S-orthonormality 0.7772E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.162E-02 DIIS | Current SCF convergence: 1.581E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 24 P_Mix/Diag. 0.40E+00 0.1 1.57985892 -3.7486612630 7.81E-07 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989830261 0.0010169739 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033549518 Total charge density g-space grids: -0.0033549518 Core Hamiltonian energy: 1.9472900115 Hartree energy: 5.5336594985 Exchange-correlation energy: -0.9716189175 Coulomb (electron-electron) energy: 1.1146686376 Maximum deviation from MO S-orthonormality 0.2331E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.148E-02 DIIS | Current SCF convergence: 1.580E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 25 P_Mix/Diag. 0.40E+00 0.1 1.58094465 -3.7486618356 -5.73E-07 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989856042 0.0010143958 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033575299 Total charge density g-space grids: -0.0033575299 Core Hamiltonian energy: 1.9472884647 Hartree energy: 5.5336620019 Exchange-correlation energy: -0.9716187607 Coulomb (electron-electron) energy: 1.1146688880 Maximum deviation from MO S-orthonormality 0.1776E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.372E-02 DIIS | Current SCF convergence: 1.581E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 26 P_Mix/Diag. 0.40E+00 0.1 1.58433190 -3.7486607223 1.11E-06 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989852224 0.0010147776 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033571481 Total charge density g-space grids: -0.0033571481 Core Hamiltonian energy: 1.9472823237 Hartree energy: 5.5336664220 Exchange-correlation energy: -0.9716167447 Coulomb (electron-electron) energy: 1.1146642643 Maximum deviation from MO S-orthonormality 0.5551E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.168E-02 DIIS | Current SCF convergence: 1.584E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 27 P_Mix/Diag. 0.40E+00 0.1 1.58387336 -3.7486604271 2.95E-07 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989837181 0.0010162819 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033556438 Total charge density g-space grids: -0.0033556438 Core Hamiltonian energy: 1.9472795661 Hartree energy: 5.5336680677 Exchange-correlation energy: -0.9716157081 Coulomb (electron-electron) energy: 1.1146617722 Maximum deviation from MO S-orthonormality 0.1110E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.158E-02 DIIS | Current SCF convergence: 1.584E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 28 P_Mix/Diag. 0.40E+00 0.1 1.58427163 -3.7486605024 -7.53E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989852497 0.0010147503 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033571754 Total charge density g-space grids: -0.0033571754 Core Hamiltonian energy: 1.9472790862 Hartree energy: 5.5336688522 Exchange-correlation energy: -0.9716157451 Coulomb (electron-electron) energy: 1.1146618748 Maximum deviation from MO S-orthonormality 0.8882E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.384E-02 DIIS | Current SCF convergence: 1.584E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 29 P_Mix/Diag. 0.40E+00 0.1 1.58538735 -3.7486602349 2.68E-07 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989850182 0.0010149818 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033569439 Total charge density g-space grids: -0.0033569439 Core Hamiltonian energy: 1.9472769072 Hartree energy: 5.5336704312 Exchange-correlation energy: -0.9716150250 Coulomb (electron-electron) energy: 1.1146602411 Maximum deviation from MO S-orthonormality 0.1221E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.170E-02 DIIS | Current SCF convergence: 1.585E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 30 P_Mix/Diag. 0.40E+00 0.1 1.58528232 -3.7486601147 1.20E-07 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989841328 0.0010158672 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033560585 Total charge density g-space grids: -0.0033560585 Core Hamiltonian energy: 1.9472757994 Hartree energy: 5.5336711414 Exchange-correlation energy: -0.9716145781 Coulomb (electron-electron) energy: 1.1146592814 Maximum deviation from MO S-orthonormality 0.5551E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.162E-02 DIIS | Current SCF convergence: 1.585E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 31 P_Mix/Diag. 0.40E+00 0.1 1.58542789 -3.7486600655 4.93E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989850373 0.0010149627 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033569630 Total charge density g-space grids: -0.0033569630 Core Hamiltonian energy: 1.9472757135 Hartree energy: 5.5336713179 Exchange-correlation energy: -0.9716146517 Coulomb (electron-electron) energy: 1.1146593498 Maximum deviation from MO S-orthonormality 0.1554E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.388E-02 DIIS | Current SCF convergence: 1.585E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 32 P_Mix/Diag. 0.40E+00 0.1 1.58577604 -3.7486600484 1.71E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989848994 0.0010151006 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033568251 Total charge density g-space grids: -0.0033568251 Core Hamiltonian energy: 1.9472749533 Hartree energy: 5.5336718781 Exchange-correlation energy: -0.9716143986 Coulomb (electron-electron) energy: 1.1146587874 Maximum deviation from MO S-orthonormality 0.2109E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 33 P_Mix/Diag. 0.40E+00 0.1 1.58576962 -3.7486599954 5.31E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989843789 0.0010156211 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033563046 Total charge density g-space grids: -0.0033563046 Core Hamiltonian energy: 1.9472744902 Hartree energy: 5.5336722011 Exchange-correlation energy: -0.9716141969 Coulomb (electron-electron) energy: 1.1146584087 Maximum deviation from MO S-orthonormality 0.2220E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.163E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 34 P_Mix/Diag. 0.40E+00 0.1 1.58582352 -3.7486599337 6.17E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989849114 0.0010150886 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033568371 Total charge density g-space grids: -0.0033568371 Core Hamiltonian energy: 1.9472745171 Hartree energy: 5.5336721973 Exchange-correlation energy: -0.9716142594 Coulomb (electron-electron) energy: 1.1146584566 Maximum deviation from MO S-orthonormality 0.5551E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.389E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 35 P_Mix/Diag. 0.40E+00 0.1 1.58592123 -3.7486599732 -3.95E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989848300 0.0010151700 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033567557 Total charge density g-space grids: -0.0033567557 Core Hamiltonian energy: 1.9472742546 Hartree energy: 5.5336723968 Exchange-correlation energy: -0.9716141711 Coulomb (electron-electron) energy: 1.1146582677 Maximum deviation from MO S-orthonormality 0.5551E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 36 P_Mix/Diag. 0.40E+00 0.1 1.58593622 -3.7486599479 2.53E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989845242 0.0010154758 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033564499 Total charge density g-space grids: -0.0033564499 Core Hamiltonian energy: 1.9472740491 Hartree energy: 5.5336725533 Exchange-correlation energy: -0.9716140746 Coulomb (electron-electron) energy: 1.1146581110 Maximum deviation from MO S-orthonormality 0.8882E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.163E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 37 P_Mix/Diag. 0.40E+00 0.1 1.58595674 -3.7486599003 4.75E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989848372 0.0010151628 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033567628 Total charge density g-space grids: -0.0033567628 Core Hamiltonian energy: 1.9472740935 Hartree energy: 5.5336725121 Exchange-correlation energy: -0.9716141182 Coulomb (electron-electron) energy: 1.1146581428 Maximum deviation from MO S-orthonormality 0.1887E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.389E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 38 P_Mix/Diag. 0.40E+00 0.1 1.58597720 -3.7486599408 -4.04E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847894 0.0010152106 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033567150 Total charge density g-space grids: -0.0033567150 Core Hamiltonian energy: 1.9472740036 Hartree energy: 5.5336725842 Exchange-correlation energy: -0.9716140875 Coulomb (electron-electron) energy: 1.1146580815 Maximum deviation from MO S-orthonormality 0.1110E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 39 P_Mix/Diag. 0.40E+00 0.1 1.58599241 -3.7486599279 1.29E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989846097 0.0010153903 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033565354 Total charge density g-space grids: -0.0033565354 Core Hamiltonian energy: 1.9472739061 Hartree energy: 5.5336726645 Exchange-correlation energy: -0.9716140385 Coulomb (electron-electron) energy: 1.1146580123 Maximum deviation from MO S-orthonormality 0.1110E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.163E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 40 P_Mix/Diag. 0.40E+00 0.1 1.58600057 -3.7486598961 3.18E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847935 0.0010152065 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033567192 Total charge density g-space grids: -0.0033567192 Core Hamiltonian energy: 1.9472739424 Hartree energy: 5.5336726265 Exchange-correlation energy: -0.9716140665 Coulomb (electron-electron) energy: 1.1146580325 Maximum deviation from MO S-orthonormality 0.2331E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.389E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 41 P_Mix/Diag. 0.40E+00 0.1 1.58599985 -3.7486599258 -2.97E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847655 0.0010152345 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566912 Total charge density g-space grids: -0.0033566912 Core Hamiltonian energy: 1.9472739119 Hartree energy: 5.5336726532 Exchange-correlation energy: -0.9716140559 Coulomb (electron-electron) energy: 1.1146580138 Maximum deviation from MO S-orthonormality 0.1332E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 42 P_Mix/Diag. 0.40E+00 0.1 1.58601097 -3.7486599189 6.87E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989846600 0.0010153400 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033565857 Total charge density g-space grids: -0.0033565857 Core Hamiltonian energy: 1.9472738627 Hartree energy: 5.5336726963 Exchange-correlation energy: -0.9716140298 Coulomb (electron-electron) energy: 1.1146579811 Maximum deviation from MO S-orthonormality 0.1665E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 43 P_Mix/Diag. 0.40E+00 0.1 1.58601442 -3.7486598989 2.00E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847679 0.0010152321 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566935 Total charge density g-space grids: -0.0033566935 Core Hamiltonian energy: 1.9472738876 Hartree energy: 5.5336726693 Exchange-correlation energy: -0.9716140471 Coulomb (electron-electron) energy: 1.1146579935 Maximum deviation from MO S-orthonormality 0.7772E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.389E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 44 P_Mix/Diag. 0.40E+00 0.1 1.58600961 -3.7486599184 -1.95E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847515 0.0010152485 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566772 Total charge density g-space grids: -0.0033566772 Core Hamiltonian energy: 1.9472738774 Hartree energy: 5.5336726795 Exchange-correlation energy: -0.9716140434 Coulomb (electron-electron) energy: 1.1146579885 Maximum deviation from MO S-orthonormality 0.1665E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 45 P_Mix/Diag. 0.40E+00 0.1 1.58601689 -3.7486599146 3.79E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989846896 0.0010153104 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566152 Total charge density g-space grids: -0.0033566152 Core Hamiltonian energy: 1.9472738513 Hartree energy: 5.5336727035 Exchange-correlation energy: -0.9716140290 Coulomb (electron-electron) energy: 1.1146579721 Maximum deviation from MO S-orthonormality 0.1221E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 46 P_Mix/Diag. 0.40E+00 0.1 1.58601844 -3.7486599024 1.22E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847528 0.0010152472 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566785 Total charge density g-space grids: -0.0033566785 Core Hamiltonian energy: 1.9472738671 Hartree energy: 5.5336726859 Exchange-correlation energy: -0.9716140394 Coulomb (electron-electron) energy: 1.1146579796 Maximum deviation from MO S-orthonormality 0.1554E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 47 P_Mix/Diag. 0.40E+00 0.1 1.58601411 -3.7486599145 -1.22E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847433 0.0010152567 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566690 Total charge density g-space grids: -0.0033566690 Core Hamiltonian energy: 1.9472738638 Hartree energy: 5.5336726901 Exchange-correlation energy: -0.9716140382 Coulomb (electron-electron) energy: 1.1146579787 Maximum deviation from MO S-orthonormality 0.3331E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 48 P_Mix/Diag. 0.40E+00 0.1 1.58601864 -3.7486599124 2.14E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847069 0.0010152931 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566326 Total charge density g-space grids: -0.0033566326 Core Hamiltonian energy: 1.9472738494 Hartree energy: 5.5336727036 Exchange-correlation energy: -0.9716140300 Coulomb (electron-electron) energy: 1.1146579700 Maximum deviation from MO S-orthonormality 0.2220E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 49 P_Mix/Diag. 0.40E+00 0.1 1.58601940 -3.7486599051 7.33E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847440 0.0010152560 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566697 Total charge density g-space grids: -0.0033566697 Core Hamiltonian energy: 1.9472738592 Hartree energy: 5.5336726928 Exchange-correlation energy: -0.9716140363 Coulomb (electron-electron) energy: 1.1146579744 Maximum deviation from MO S-orthonormality 0.1998E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 50 P_Mix/Diag. 0.40E+00 0.1 1.58601633 -3.7486599125 -7.37E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847385 0.0010152615 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566641 Total charge density g-space grids: -0.0033566641 Core Hamiltonian energy: 1.9472738582 Hartree energy: 5.5336726945 Exchange-correlation energy: -0.9716140358 Coulomb (electron-electron) energy: 1.1146579746 Maximum deviation from MO S-orthonormality 0.3331E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 51 P_Mix/Diag. 0.40E+00 0.1 1.58601908 -3.7486599112 1.22E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847171 0.0010152829 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566428 Total charge density g-space grids: -0.0033566428 Core Hamiltonian energy: 1.9472738500 Hartree energy: 5.5336727024 Exchange-correlation energy: -0.9716140311 Coulomb (electron-electron) energy: 1.1146579699 Maximum deviation from MO S-orthonormality 0.2220E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 52 P_Mix/Diag. 0.40E+00 0.1 1.58601947 -3.7486599069 4.36E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847389 0.0010152611 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566645 Total charge density g-space grids: -0.0033566645 Core Hamiltonian energy: 1.9472738559 Hartree energy: 5.5336726958 Exchange-correlation energy: -0.9716140348 Coulomb (electron-electron) energy: 1.1146579725 Maximum deviation from MO S-orthonormality 0.4441E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 53 P_Mix/Diag. 0.40E+00 0.1 1.58601749 -3.7486599113 -4.41E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847356 0.0010152644 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566613 Total charge density g-space grids: -0.0033566613 Core Hamiltonian energy: 1.9472738556 Hartree energy: 5.5336726966 Exchange-correlation energy: -0.9716140347 Coulomb (electron-electron) energy: 1.1146579729 Maximum deviation from MO S-orthonormality 0.1332E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 54 P_Mix/Diag. 0.40E+00 0.1 1.58601913 -3.7486599106 7.02E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847231 0.0010152769 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566487 Total charge density g-space grids: -0.0033566487 Core Hamiltonian energy: 1.9472738510 Hartree energy: 5.5336727011 Exchange-correlation energy: -0.9716140320 Coulomb (electron-electron) energy: 1.1146579702 Maximum deviation from MO S-orthonormality 0.2220E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 55 P_Mix/Diag. 0.40E+00 0.1 1.58601934 -3.7486599080 2.58E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847358 0.0010152642 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566615 Total charge density g-space grids: -0.0033566615 Core Hamiltonian energy: 1.9472738545 Hartree energy: 5.5336726972 Exchange-correlation energy: -0.9716140342 Coulomb (electron-electron) energy: 1.1146579717 Maximum deviation from MO S-orthonormality 0.2220E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 56 P_Mix/Diag. 0.40E+00 0.1 1.58601812 -3.7486599106 -2.61E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847340 0.0010152660 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566596 Total charge density g-space grids: -0.0033566596 Core Hamiltonian energy: 1.9472738544 Hartree energy: 5.5336726976 Exchange-correlation energy: -0.9716140341 Coulomb (electron-electron) energy: 1.1146579720 Maximum deviation from MO S-orthonormality 0.6661E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 57 P_Mix/Diag. 0.40E+00 0.1 1.58601909 -3.7486599102 4.06E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847266 0.0010152734 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566522 Total charge density g-space grids: -0.0033566522 Core Hamiltonian energy: 1.9472738517 Hartree energy: 5.5336727002 Exchange-correlation energy: -0.9716140325 Coulomb (electron-electron) energy: 1.1146579705 Maximum deviation from MO S-orthonormality 0.1332E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 58 P_Mix/Diag. 0.40E+00 0.1 1.58601921 -3.7486599087 1.52E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847341 0.0010152659 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566597 Total charge density g-space grids: -0.0033566597 Core Hamiltonian energy: 1.9472738538 Hartree energy: 5.5336726979 Exchange-correlation energy: -0.9716140338 Coulomb (electron-electron) energy: 1.1146579714 Maximum deviation from MO S-orthonormality 0.4441E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 59 P_Mix/Diag. 0.40E+00 0.1 1.58601847 -3.7486599102 -1.54E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847330 0.0010152670 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566586 Total charge density g-space grids: -0.0033566586 Core Hamiltonian energy: 1.9472738538 Hartree energy: 5.5336726981 Exchange-correlation energy: -0.9716140338 Coulomb (electron-electron) energy: 1.1146579716 Maximum deviation from MO S-orthonormality 0.1776E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 60 P_Mix/Diag. 0.40E+00 0.1 1.58601904 -3.7486599100 2.36E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847286 0.0010152714 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566543 Total charge density g-space grids: -0.0033566543 Core Hamiltonian energy: 1.9472738522 Hartree energy: 5.5336726997 Exchange-correlation energy: -0.9716140329 Coulomb (electron-electron) energy: 1.1146579707 Maximum deviation from MO S-orthonormality 0.1221E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 61 P_Mix/Diag. 0.40E+00 0.1 1.58601911 -3.7486599091 8.96E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847330 0.0010152670 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566587 Total charge density g-space grids: -0.0033566587 Core Hamiltonian energy: 1.9472738535 Hartree energy: 5.5336726983 Exchange-correlation energy: -0.9716140336 Coulomb (electron-electron) energy: 1.1146579713 Maximum deviation from MO S-orthonormality 0.1110E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 62 P_Mix/Diag. 0.40E+00 0.1 1.58601867 -3.7486599100 -9.09E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847324 0.0010152676 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566581 Total charge density g-space grids: -0.0033566581 Core Hamiltonian energy: 1.9472738535 Hartree energy: 5.5336726984 Exchange-correlation energy: -0.9716140336 Coulomb (electron-electron) energy: 1.1146579714 Maximum deviation from MO S-orthonormality 0.7772E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 63 P_Mix/Diag. 0.40E+00 0.1 1.58601901 -3.7486599099 1.37E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847298 0.0010152702 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566555 Total charge density g-space grids: -0.0033566555 Core Hamiltonian energy: 1.9472738526 Hartree energy: 5.5336726993 Exchange-correlation energy: -0.9716140331 Coulomb (electron-electron) energy: 1.1146579709 Maximum deviation from MO S-orthonormality 0.6661E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 64 P_Mix/Diag. 0.40E+00 0.1 1.58601905 -3.7486599093 5.27E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847324 0.0010152676 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566581 Total charge density g-space grids: -0.0033566581 Core Hamiltonian energy: 1.9472738533 Hartree energy: 5.5336726985 Exchange-correlation energy: -0.9716140335 Coulomb (electron-electron) energy: 1.1146579712 Maximum deviation from MO S-orthonormality 0.2220E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 65 P_Mix/Diag. 0.40E+00 0.1 1.58601879 -3.7486599099 -5.34E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847320 0.0010152680 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566577 Total charge density g-space grids: -0.0033566577 Core Hamiltonian energy: 1.9472738533 Hartree energy: 5.5336726986 Exchange-correlation energy: -0.9716140335 Coulomb (electron-electron) energy: 1.1146579713 Maximum deviation from MO S-orthonormality 0.3331E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 66 P_Mix/Diag. 0.40E+00 0.1 1.58601898 -3.7486599098 7.96E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847306 0.0010152694 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566562 Total charge density g-space grids: -0.0033566562 Core Hamiltonian energy: 1.9472738528 Hartree energy: 5.5336726991 Exchange-correlation energy: -0.9716140332 Coulomb (electron-electron) energy: 1.1146579710 Maximum deviation from MO S-orthonormality 0.1332E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 67 P_Mix/Diag. 0.40E+00 0.1 1.58601901 -3.7486599095 3.10E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847321 0.0010152679 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566577 Total charge density g-space grids: -0.0033566577 Core Hamiltonian energy: 1.9472738532 Hartree energy: 5.5336726986 Exchange-correlation energy: -0.9716140335 Coulomb (electron-electron) energy: 1.1146579712 Maximum deviation from MO S-orthonormality 0.1221E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 68 P_Mix/Diag. 0.40E+00 0.1 1.58601885 -3.7486599098 -3.14E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847318 0.0010152682 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566575 Total charge density g-space grids: -0.0033566575 Core Hamiltonian energy: 1.9472738532 Hartree energy: 5.5336726987 Exchange-correlation energy: -0.9716140335 Coulomb (electron-electron) energy: 1.1146579712 Maximum deviation from MO S-orthonormality 0.1110E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 69 P_Mix/Diag. 0.40E+00 0.1 1.58601897 -3.7486599098 4.63E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847310 0.0010152690 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566566 Total charge density g-space grids: -0.0033566566 Core Hamiltonian energy: 1.9472738529 Hartree energy: 5.5336726990 Exchange-correlation energy: -0.9716140333 Coulomb (electron-electron) energy: 1.1146579710 Maximum deviation from MO S-orthonormality 0.1554E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 70 P_Mix/Diag. 0.40E+00 0.1 1.58601898 -3.7486599096 1.82E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847319 0.0010152681 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566575 Total charge density g-space grids: -0.0033566575 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726987 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.5551E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 71 P_Mix/Diag. 0.40E+00 0.1 1.58601889 -3.7486599098 -1.84E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847317 0.0010152683 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566574 Total charge density g-space grids: -0.0033566574 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726987 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579712 Maximum deviation from MO S-orthonormality 0.5551E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 72 P_Mix/Diag. 0.40E+00 0.1 1.58601896 -3.7486599097 2.70E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847312 0.0010152688 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566569 Total charge density g-space grids: -0.0033566569 Core Hamiltonian energy: 1.9472738530 Hartree energy: 5.5336726989 Exchange-correlation energy: -0.9716140333 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1665E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 73 P_Mix/Diag. 0.40E+00 0.1 1.58601897 -3.7486599096 1.07E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847317 0.0010152683 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566574 Total charge density g-space grids: -0.0033566574 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726987 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1776E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 74 P_Mix/Diag. 0.40E+00 0.1 1.58601891 -3.7486599097 -1.08E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847317 0.0010152683 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566573 Total charge density g-space grids: -0.0033566573 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726987 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.9992E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 75 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 1.57E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847314 0.0010152686 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566570 Total charge density g-space grids: -0.0033566570 Core Hamiltonian energy: 1.9472738530 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.6661E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 76 P_Mix/Diag. 0.40E+00 0.1 1.58601896 -3.7486599097 6.28E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847317 0.0010152683 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566573 Total charge density g-space grids: -0.0033566573 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1110E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 77 P_Mix/Diag. 0.40E+00 0.1 1.58601893 -3.7486599097 -6.33E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566573 Total charge density g-space grids: -0.0033566573 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1776E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 78 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 9.15E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847314 0.0010152686 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566571 Total charge density g-space grids: -0.0033566571 Core Hamiltonian energy: 1.9472738530 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.8882E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 79 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 3.69E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566573 Total charge density g-space grids: -0.0033566573 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1443E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 80 P_Mix/Diag. 0.40E+00 0.1 1.58601894 -3.7486599097 -3.71E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566573 Total charge density g-space grids: -0.0033566573 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.5551E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 81 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 5.34E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847315 0.0010152685 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738530 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.2554E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 82 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 2.16E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566573 Total charge density g-space grids: -0.0033566573 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1332E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 83 P_Mix/Diag. 0.40E+00 0.1 1.58601894 -3.7486599097 -2.18E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566573 Total charge density g-space grids: -0.0033566573 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.7772E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 84 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 3.12E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847315 0.0010152685 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738530 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1332E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 85 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 1.27E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566573 Total charge density g-space grids: -0.0033566573 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1998E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 86 P_Mix/Diag. 0.40E+00 0.1 1.58601894 -3.7486599097 -1.28E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1554E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 87 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 1.82E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847315 0.0010152685 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.6661E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 88 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 7.45E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.2220E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 89 P_Mix/Diag. 0.40E+00 0.1 1.58601894 -3.7486599097 -7.49E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.4441E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 90 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 1.07E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847315 0.0010152685 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.8882E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 91 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 4.37E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.4441E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 92 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 -4.39E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1665E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 93 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 6.32E-13 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1443E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 94 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 2.55E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.2220E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 95 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 -2.58E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1443E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 96 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 3.79E-13 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1110E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 97 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 1.49E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.2220E-15 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.390E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 98 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 -1.51E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1665E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 4.171E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 99 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 2.28E-13 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5336726988 Exchange-correlation energy: -0.9716140334 Coulomb (electron-electron) energy: 1.1146579711 Maximum deviation from MO S-orthonormality 0.1776E-14 Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01 DIIS | Current SCF DIIS buffer size: 4 DIIS | Maximum SCF DIIS error vector element: 5.164E-02 DIIS | Current SCF convergence: 1.586E+00 DIIS | Threshold value for a DIIS step: 1.000E-01 DIIS | => The SCF DIIS buffer will be updated DIIS | => No SCF DIIS step will be performed 100 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 8.68E-13 *** SCF run NOT converged *** Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Overlap energy of the core charge distribution: 0.00000000000000 Self energy of the core charge distribution: -10.25799242814102 Core Hamiltonian energy: 1.94727385305640 Hartree energy: 5.53367269878326 Exchange-correlation energy: -0.97161403339092 Coulomb Electron-Electron Interaction Energy - Already included in the total Hartree term 1.11465797110925 Total energy: -3.74865990969229 The electron density is written in cube file format to the file: PROJECT-ELECTRON_DENSITY-1_0.cube MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 Si 1 4.000000 0.000000 # Total charge 4.000000 0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Si 1 4.000 3.441 0.559 Total Charge 0.559 !-----------------------------------------------------------------------------! Electronic kinetic energy: 1.35541390021888 LOWDIN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 Si 1 4.000000 0.000000 # Total charge 4.000000 0.000000 DDAP FULL DENSITY charges: Atom | Charge 1 Si -0.003357 Total -0.003357 ELECTRIC/MAGNETIC MOMENTS Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 Charges Electronic= 4.00000000 Core= -4.00000000 Total= -0.00000000 Dipole vectors are based on the periodic (Berry phase) operator. They are defined modulo integer multiples of the cell matrix [Debye]. [X] [ 28.81922563 0.00000000 0.00000000 ] [i] [Y]=[ 0.00000000 28.81922563 0.00000000 ]*[j] [Z] [ 0.00000000 0.00000000 28.81922563 ] [k] Dipole moment [Debye] X= 0.00009112 Y= -0.00005187 Z= 0.00010145 Total= 0.00014589 Eigenvalues of the occupied subspace spin 1 --------------------------------------------- -0.35645149 -0.11740399 Fermi Energy [eV] : -3.194725 Lowest eigenvalues of the unoccupied subspace spin 1 --------------------------------------------- Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9989847316 0.0010152684 Core density on regular grids: 3.9956280743 -0.0043719257 Total charge density on r-space grids: -0.0033566572 Total charge density g-space grids: -0.0033566572 Core Hamiltonian energy: 1.9472738531 Hartree energy: 5.5847468239 Exchange-correlation energy: -1.0018807883 Coulomb (electron-electron) energy: 1.1657320963 FORCES [a.u.] Atom Kind Component X Y Z 1 1 overlap 0.000000 0.000000 0.000000 1 1 overlap_admm 0.000000 0.000000 0.000000 1 1 kinetic 0.000000 0.000000 0.000000 1 1 gth_ppl 0.000000 0.000000 0.000000 1 1 gth_nlcc 0.000000 0.000000 0.000000 1 1 gth_ppnl 0.000000 0.000000 0.000000 1 1 core_overlap 0.000000 0.000000 0.000000 1 1 rho_core -0.000018 -0.000044 -0.000080 1 1 rho_elec -0.000117 -0.000089 -0.000110 1 1 rho_lri_el 0.000000 0.000000 0.000000 1 1 ch_pulay 0.000000 0.000000 0.000000 1 1 dispersion 0.000000 0.000000 0.000000 1 1 other 0.000000 0.000000 0.000000 1 1 fock_4c 0.000000 0.000000 0.000000 1 1 hfx_ri 0.000000 0.000000 0.000000 1 1 ehrenfest 0.000000 0.000000 0.000000 1 1 efield 0.000000 0.000000 0.000000 1 1 eev 0.000000 0.000000 0.000000 1 1 mp2_non_sep 0.000000 0.000000 0.000000 1 1 mp2_sep 0.000000 0.000000 0.000000 1 1 total -0.000135 -0.000134 -0.000190 Sum of total -0.000135 -0.000134 -0.000190 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.727852539503048 ATOMIC FORCES in [a.u.] # Atom Kind Element X Y Z 1 1 Si 0.00013452 0.00013353 0.00018957 SUM OF ATOMIC FORCES 0.00013452 0.00013353 0.00018957 0.00026808 ************************************************************************* *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) *** ************************************************************************* *** To print the stress tensor switch on the virial evaluation with the *** *** keyword: STRESS_TENSOR *** ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER CPU ACC ACC% number of processed stacks 208 0 0.0 matmuls inhomo. stacks 0 0 0.0 matmuls total 208 0 0.0 flops 13 x 13 x 13 4394 0 0.0 flops 13 x 13 x 2 68276 0 0.0 flops 13 x 2 x 13 71656 0 0.0 flops total 144326 0 0.0 marketing flops 144326 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 0 cutoff [a.u.] 140.00 count for grid 2: 648 cutoff [a.u.] 46.67 total gridlevel count : 648 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] MP_Group 3 0.000 MP_Bcast 104 0.000 4. 1.59 MP_Allreduce 1703 0.001 7. 10.10 MP_Sync 7174 0.001 MP_Alltoall 4035 0.002 355. 668.28 MP_Wait 4992 0.001 MP_ISend 1664 0.003 525. 286.07 MP_IRecv 1664 0.001 525. 1067.00 MP_Memory 4564 0.002 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2.6.2, the CP2K developers group (2015). CP2K is freely available from http://www.cp2k.org/ . Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. http://dx.doi.org/10.1016/j.parco.2014.03.012 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. http://dx.doi.org/10.1002/wcms.1159 Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. http://dx.doi.org/10.1007/s00214-005-0655-y VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. http://dx.doi.org/10.1016/j.cpc.2004.12.014 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. http://dx.doi.org/10.1109/JPROC.2004.840301 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. http://dx.doi.org/10.1103/PhysRevB.58.3641 Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. http://dx.doi.org/10.1080/002689797170220 Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. http://dx.doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.005 8.349 8.349 qs_forces 1 2.0 0.000 0.000 8.237 8.237 qs_energies_scf 1 3.0 0.000 0.000 8.184 8.184 scf_env_do_scf 1 4.0 0.000 0.000 7.769 7.769 scf_env_do_scf_inner_loop 100 5.0 0.008 0.008 7.769 7.769 rebuild_ks_matrix 101 7.0 0.000 0.000 5.248 5.248 qs_ks_build_kohn_sham_matrix 101 8.0 0.019 0.019 5.247 5.247 qs_ks_update_qs_env 100 6.0 0.002 0.002 5.198 5.198 fft_wrap_pw1pw2 617 9.9 0.008 0.008 3.673 3.673 fft_wrap_pw1pw2_140 414 10.7 0.263 0.263 3.322 3.322 qs_rho_update_rho 101 6.0 0.000 0.000 2.401 2.401 calculate_rho_elec 101 7.0 0.349 0.349 2.401 2.401 density_rs2pw 101 8.0 0.002 0.002 2.025 2.025 fft3d_s 618 11.9 1.883 1.883 1.890 1.890 sum_up_and_integrate 101 9.0 0.043 0.043 1.522 1.522 integrate_v_rspace 101 10.0 0.330 0.330 1.479 1.479 qs_vxc_create 101 9.0 0.001 0.001 1.324 1.324 xc_vxc_pw_create 101 10.0 0.135 0.135 1.322 1.322 pw_poisson_solve 202 9.0 0.890 0.890 1.220 1.220 xc_rho_set_and_dset_create 101 11.0 0.002 0.002 1.187 1.187 potential_pw2rs 101 11.0 0.005 0.005 1.143 1.143 xc_functional_eval 101 12.0 1.140 1.140 1.140 1.140 pw_gather_s 309 11.9 0.806 0.806 0.806 0.806 pw_scatter_s 308 11.9 0.687 0.687 0.687 0.687 pw_copy 810 10.6 0.525 0.525 0.525 0.525 scf_post_calculation_gpw 1 4.0 0.000 0.000 0.366 0.366 fft_wrap_pw1pw2_50 203 11.5 0.019 0.019 0.343 0.343 pw_axpy 408 9.0 0.279 0.279 0.279 0.279 write_available_results 1 5.0 0.000 0.000 0.219 0.219 write_mo_free_results 1 6.0 0.003 0.003 0.219 0.219 pw_to_cube 7 6.9 0.197 0.197 0.197 0.197 pw_zero 405 9.0 0.191 0.191 0.191 0.191 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2016-05-24 14:24:41.000 ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70 ** **** ****** PROGRAM RAN BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 11296 **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l ab-base/parsers/cp2k/test/unittests/c p2k_2.6.2/input_preprocessing/variabl e_multiple