diff --git a/parser/parser-elk/elk_parser_dos.py b/parser/parser-elk/elk_parser_dos.py new file mode 100644 index 0000000000000000000000000000000000000000..8eff71ac33c8df08f329cd89ce3f0b20deb5d841 --- /dev/null +++ b/parser/parser-elk/elk_parser_dos.py @@ -0,0 +1,48 @@ +import xml.sax +import logging + +class DosHandler(xml.sax.handler.ContentHandler): + def __init__(self, backend): + self.backend = backend + self.dosSectionGIndex = -1 + self.inDos = False + + def endDocument(self): + pass + + def startElement(self, name, attrs): + if name == "dos": + self.dosSectionGIndex = self.backend.openSection("x_exciting_section_dos") + self.inDos = True + elif name == "point" and self.inDos: + self.backend.addValue("x_exciting_dos_value",float(attrs.getValue('dos'))) + self.backend.addValue("x_exciting_dos_energy",float(attrs.getValue('e'))) + # attrDict={} + # for name in attrs.getNames(): + # attrDict[name] = attrs.getValue(name) + # logging.error("start element %s attr %s", name, attrDict) + + def endElement(self, name): + if name == 'dos': + self.inDos = False + self.backend.closeSection("x_exciting_section_dos",self.dosSectionGIndex) + self.dosSectionGIndex = -1 + # logging.error("end element %s", name) + + def startElementNS(self, name, qname, attrs): + attrDict={} + for name in attrs.getNames(): + attrDict[name] = attrs.getValue(name) + logging.error("start element %s ns %s attr %s", name, qname, attrDict) + + def endElementNS(self, name, qname): + logging.error("end element %s ns %s", name, qname) + + def characters(self, content): + pass + +def parseDos(inF, backend): + handler = DosHandler(backend) + logging.error("will parse") + xml.sax.parse(inF, handler) + logging.error("did parse") diff --git a/parser/parser-elk/out b/parser/parser-elk/out new file mode 100644 index 0000000000000000000000000000000000000000..0d13ec94cbf504abcfdbe25cd2354d3fc3809a99 --- /dev/null +++ b/parser/parser-elk/out @@ -0,0 +1,2681 @@ +[{ + "type": "nomad_parse_events_1_0", + "mainFileUri": "file://../../test/examples/GaAs/INFO.OUT", + "parserInfo": { + "name":"Elk" +}, + "events": [{ + "event":"openSection", + "gIndex":0, + "metaName":"section_run" +}, { + "event":"openSection", + "gIndex":0, + "metaName":"section_method" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"program_version", + "value":"4.0.15" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"program_basis_set_type", + "value":"(L)APW+lo" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"program_name", + "value":"elk" +}, { + "event":"openSection", + "gIndex":0, + "metaName":"section_system" +}, { + "event":"openSection", + "gIndex":0, + "metaName":"x_elk_section_lattice_vectors" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_lattice_vector_x", + "value":2.827658425215145e-10 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_lattice_vector_y", + "value":2.827658425215145e-10 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_lattice_vector_z", + "value":0.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_lattice_vector_x", + "value":2.827658425215145e-10 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_lattice_vector_y", + "value":0.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_lattice_vector_z", + "value":2.827658425215145e-10 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_lattice_vector_x", + "value":0.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_lattice_vector_y", + "value":2.827658425215145e-10 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_lattice_vector_z", + "value":2.827658425215145e-10 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"simulation_cell", + "value":[ + [ + 2.827658425215145e-10, + 2.827658425215145e-10, + 0.0 + ], + [ + 2.827658425215145e-10, + 0.0, + 2.827658425215145e-10 + ], + [ + 0.0, + 2.827658425215145e-10, + 2.827658425215145e-10 + ] + ] +}, { + "event":"closeSection", + "gIndex":0, + "metaName":"x_elk_section_lattice_vectors" +}, { + "event":"openSection", + "gIndex":0, + "metaName":"x_elk_section_reciprocal_lattice_vectors" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_reciprocal_lattice_vector_x", + "value":11110226841.696657 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_reciprocal_lattice_vector_y", + "value":11110226841.696657 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_reciprocal_lattice_vector_z", + "value":-11110226841.696657 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_reciprocal_lattice_vector_x", + "value":11110226841.696657 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_reciprocal_lattice_vector_y", + "value":-11110226841.696657 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_reciprocal_lattice_vector_z", + "value":11110226841.696657 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_reciprocal_lattice_vector_x", + "value":-11110226841.696657 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_reciprocal_lattice_vector_y", + "value":11110226841.696657 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_reciprocal_lattice_vector_z", + "value":11110226841.696657 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_simulation_reciprocal_cell", + "value":[ + [ + 11110226841.696657, + 11110226841.696657, + -11110226841.696657 + ], + [ + 11110226841.696657, + -11110226841.696657, + 11110226841.696657 + ], + [ + -11110226841.696657, + 11110226841.696657, + 11110226841.696657 + ] + ] +}, { + "event":"closeSection", + "gIndex":0, + "metaName":"x_elk_section_reciprocal_lattice_vectors" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_unit_cell_volume", + "value":4.521794644902194e-29 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_brillouin_zone_volume", + "value":5.485658525754647e+30 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_atom_labels", + "value":"Ga" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_muffin_tin_radius", + "value":1.2111825846962275e-10 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_muffin_tin_points", + "value":497 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_atom_number", + "value":"1" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_atom_positions_x", + "value":0.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_atom_positions_y", + "value":0.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_atom_positions_z", + "value":0.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_atom_labels", + "value":"As" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_muffin_tin_radius", + "value":1.2111825846962275e-10 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_muffin_tin_points", + "value":497 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_atom_number", + "value":"1" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_atom_positions_x", + "value":1.322943026675e-11 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_atom_positions_y", + "value":1.322943026675e-11 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_geometry_atom_positions_z", + "value":1.322943026675e-11 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_number_kpoint_x", + "value":4 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_number_kpoint_y", + "value":4 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_number_kpoint_z", + "value":4 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_kpoint_offset_x", + "value":0.5 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_kpoint_offset_y", + "value":0.5 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_kpoint_offset_z", + "value":0.5 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_number_kpoints", + "value":20 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_rgkmax", + "value":3.70424047469e-10 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_gkmax", + "value":57794754391.024345 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_gmaxvr", + "value":226767135054.9394 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_gvector_size_x", + "value":30 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_gvector_size_y", + "value":30 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_gvector_size_z", + "value":30 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_gvector_total", + "value":8873 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_lmaxapw", + "value":8 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_charge", + "value":-64.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electronic_charge", + "value":64.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_wigner_radius", + "value":1.04411007 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_empty_states", + "value":8 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_states", + "value":23 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_states", + "value":36 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_lo", + "value":29 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_smearing_width", + "value":4.359743940000001e-19 +}, { + "event":"addArrayValues", + "flatValues":[ + true, + true, + true + ], + "gIndex":-1, + "metaName":"configuration_periodic_dimensions", + "valuesShape":[ + 3 + ] +}, { + "event":"closeSection", + "gIndex":0, + "metaName":"section_system" +}, { + "event":"openSection", + "gIndex":0, + "metaName":"section_single_configuration_calculation" +}, { + "event":"openSection", + "gIndex":0, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":4.530334567465577e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0587324815035128e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8699206079776878e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344928741100222e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636366408302897e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8381471017426835e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.054266901804329e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080599000286431e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2172928574315558e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.05059877402612e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.822152812135417e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.361718537796743e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-1.8633973037575367e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8360290469851233e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":3.402698455267535e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.424591884340468e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":3.0857173812961615e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.216153569 +}, { + "event":"closeSection", + "gIndex":0, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":1, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":4.928703345174187e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0584670671110853e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8701675091883265e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344196042228485e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636354965117308e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8381277044048237e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.05426341277101e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.0806785418091345e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2172911129148958e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050687189240846e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.82219764172565e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3618003209253903e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-4.001825220412249e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.835771232668362e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":7.516134653999886e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.355470350202202e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":3.0394956210618907e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.221360424 +}, { + "event":"closeSection", + "gIndex":1, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":2, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":5.459540350719118e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0581077852822756e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.870502694646984e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.734363933318397e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.6363292124804324e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.838103491707983e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.0542361201940996e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080663142408784e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.217277466624261e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050698822127615e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.822179465037618e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3618858036847879e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-9.311751146828175e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8354101982878842e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":1.805306222410851e+17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.2790645964346023e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9878860168948187e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.227315498 +}, { + "event":"closeSection", + "gIndex":2, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":3, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":6.053364193427491e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0577011017233025e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8708830373262707e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7343324861147795e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636289291996755e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.838078220862051e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.054181550072676e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080516646074925e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2172501815679086e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.05059181844704e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.822071705726224e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619493130339056e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-1.8541742293755856e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8349889210441196e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":3.6921203060379736e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.216679206743663e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9450102271623082e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.232445 +}, { + "event":"closeSection", + "gIndex":3, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":4, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":6.639345603873524e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0572981807672214e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8712596809982504e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7343263767402003e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636245259764451e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8380536240499708e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.0541180824201494e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080322291829096e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2172184477372856e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050423771201327e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821921091788603e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619833515385287e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.817428050281377e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.834566773037417e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.703859995502396e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1787542916563866e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9180374553449134e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235761991 +}, { + "event":"closeSection", + "gIndex":4, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":5, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":7.161901041250201e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0569413783160711e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8715914719602756e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.734339770178766e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.6362098345124756e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8380298943866006e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.0540709615795685e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080205335943043e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.217194887319175e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050295588713044e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821804944155481e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619966605811711e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-3.3340296255331306e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8341984086543314e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":6.795499602208289e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1634849843216696e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9061458888379954e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.237167444 +}, { + "event":"closeSection", + "gIndex":5, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":6, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":7.587858651630822e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0566540579498826e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8718563316537624e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7343632626764256e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.6361877489521424e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.838007900537841e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.0540487843076624e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080204418827308e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2171837986854017e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050248906580417e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821754896867298e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3620006710660241e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-3.3702929676881295e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8339109669390304e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":6.8723565517473944e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1625043375258085e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9040770233602725e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.237244671 +}, { + "event":"closeSection", + "gIndex":6, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":7, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":7.906768033879579e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0564406697988078e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8720515343711587e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7343889839972603e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636175112164577e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8379897024914232e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.054041708778948e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.0802600314594226e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2171802609188648e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.05025016767995e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821745302727589e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3620010430698953e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-3.187392937853187e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8337030318684807e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":6.484862062793531e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1675648013105653e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9064556787271656e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.236759883 +}, { + "event":"closeSection", + "gIndex":7, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":8, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.125912420231001e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0562941705569995e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8721851883380865e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344122243622084e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636167219432379e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8379767771018877e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.054038848704088e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080310358032801e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.217178830883615e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050258179276206e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821744484534444e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619995809207715e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.9828204132509804e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.833561475521242e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":6.0525035055155096e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.173581162496784e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.909837768399545e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.236233187 +}, { + "event":"closeSection", + "gIndex":8, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":9, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.263623664227466e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0562021608511079e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8722692974903996e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344303988398503e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636162453787558e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8379688282903037e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.054037266230391e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080342189700438e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2171780396424068e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050263005425552e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821744070838341e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619976920791483e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.829005120350633e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8334725946989422e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.7281809467920264e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1783833650779457e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.912659208952421e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235851505 +}, { + "event":"closeSection", + "gIndex":9, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":10, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.342349161362826e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0561498241654683e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8723173478589067e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344427379571793e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636160054502755e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.837964506428179e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.05403678951419e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080361415430057e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.217177801286486e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050266559619605e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821744596405473e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619962242318393e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.7323263531039443e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.83342214882989e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.524860164149915e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1815345173699256e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9145299288637897e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235622535 +}, { + "event":"closeSection", + "gIndex":10, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":11, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.382787632932275e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0561229887861855e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8723421083488536e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344500614942874e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.6361590051123885e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8379624085368337e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.054036788629162e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.08037190048344e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2171778008461518e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050268859733313e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821745321038513e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619952574499011e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.6780966945087838e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8333963452363273e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.410646676648629e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.183356343624956e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9156087570931793e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235502754 +}, { + "event":"closeSection", + "gIndex":11, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":12, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.401527863733113e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0561106838187307e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8723535085212095e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.734453852461673e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636158612268942e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8379614899213466e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.0540369215577554e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.0803771582038396e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2171778673060886e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050270242208117e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821745956689179e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619946943671724e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.6502559729526335e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8333845580059043e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.35211142469069e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.184304780632588e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9161649810725834e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235446578 +}, { + "event":"closeSection", + "gIndex":12, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":13, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.409366746684313e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0561056797961909e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.872358158672053e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344555635565357e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636158476920691e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.837961129710583e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.054037011072018e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080379406785374e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2171779120675792e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050270875286534e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.82174629975743e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619943907415252e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.637165092964963e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8333797756414662e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.3249183505946904e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.184748600385808e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.916420658691919e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235423197 +}, { + "event":"closeSection", + "gIndex":13, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":14, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.412094122143096e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0561039029781885e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.872359810217173e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.734456222623387e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636158444501635e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8379610010763378e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.0540370748681505e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080380368937264e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.217177943963466e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.05027121212035e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821746520665657e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619942499043569e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.63186378809648e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8333780937394487e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.3137102542769976e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1849322947089247e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9165229517999575e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235414319 +}, { + "event":"closeSection", + "gIndex":14, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":15, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.412920040885369e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0561033519937494e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8723603224086106e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344564465616343e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.6361584284577774e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8379609617863256e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.054037082074807e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080380601442409e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2171779475646144e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.05027126134186e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821746554671658e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619941808678117e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.6299096722345896e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8333775657788174e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.309549755346411e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.185000612332439e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9165590997448874e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235411327 +}, { + "event":"closeSection", + "gIndex":15, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":16, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.413139096742803e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0561032146923335e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8723604473065552e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344564980545703e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636158437251381e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8379609480705714e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.0540371133734087e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080380826535988e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2171779632160957e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050271393180516e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821746655294549e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619941635988659e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.6293018381034347e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8333774506597788e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.308321068507523e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1850208084102665e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9165683642007598e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235410106 +}, { + "event":"closeSection", + "gIndex":16, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":17, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.413188466265194e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0561031726251642e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.872360488174795e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344565196396622e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636158419424388e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8379609483277962e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.0540370774621985e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.08038064569381e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.21717794525831e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.05027124734708e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821746547390886e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619941404137476e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.6290709099962104e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.833377390861531e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.307829535052923e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1850288905035826e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9165722722752276e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235409957 +}, { + "event":"closeSection", + "gIndex":17, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":18, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.413199933961263e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0561031739810445e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.8723604843338604e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.734456522168314e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636158433506361e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.837960944530459e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.054037109423481e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080380824443311e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2171779612411313e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050271378400984e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821746645877501e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619941496171672e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.6291589293200283e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8333774097828198e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.307951913799781e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1850268784817544e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.91657011245808e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235409658 +}, { + "event":"closeSection", + "gIndex":18, + "metaName":"section_scf_iteration" +}, { + "event":"openSection", + "gIndex":19, + "metaName":"section_scf_iteration" +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_fermi_energy_scf_iteration", + "value":8.413199300752054e-19 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_sum_eigenvalues_scf_iteration", + "value":-1.0561031746611647e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"electronic_kinetic_energy_scf_iteration", + "value":1.872360483130571e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_electron_kinetic_energy_scf_iteration", + "value":1.7344565200930758e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_energy_scf_iteration", + "value":-3.636158434012091e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_coulomb_potential_energy_scf_iteration", + "value":-2.8379609439462535e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_nuclear_nuclear_energy_scf_iteration", + "value":-1.9015940652939077e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_nuclear_energy_scf_iteration", + "value":-4.054037111014787e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_hartree_energy_scf_iteration", + "value":6.080380835342671e-15 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_madelung_energy_scf_iteration", + "value":-2.2171779620389644e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_XC_potential_scf_iteration", + "value":-9.050271384199443e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_exchange_energy_scf_iteration", + "value":-6.821746650716818e-16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_correlation_energy_scf_iteration", + "value":-1.3619941464214749e-17 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_electron_entropic_energy_scf_iteration", + "value":-2.629073086829439e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"energy_total_scf_iteration", + "value":-1.8333774115354365e-14 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_dos_fermi_scf_iteration", + "value":5.307768848002573e+16 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_indirect_gap_scf_iteration", + "value":2.1850298884489704e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_direct_gap_scf_iteration", + "value":2.9165720024070782e-18 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_core_charge_scf_iteration", + "value":36.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_valence_charge_scf_iteration", + "value":28.0 +}, { + "event":"addValue", + "gIndex":-1, + "metaName":"x_elk_interstitial_charge_scf_iteration", + "value":3.235409383 +}, { + "event":"closeSection", + "gIndex":19, + "metaName":"section_scf_iteration" +}, { + "event":"closeSection", + "gIndex":0, + "metaName":"section_single_configuration_calculation" +}, { + "event":"closeSection", + "gIndex":0, + "metaName":"section_method" +}, { + "event":"closeSection", + "gIndex":0, + "metaName":"section_run" +}], + "parserStatus": "ParseSuccess" +}] diff --git a/parser/parser-elk/parser_elk.py b/parser/parser-elk/parser_elk.py index 10354a4a1a94aa99dc16066b99fd306dd6928971..188dc8dcf1a8260732d386ebccef8294aa7601c9 100644 --- a/parser/parser-elk/parser_elk.py +++ b/parser/parser-elk/parser_elk.py @@ -4,7 +4,7 @@ import numpy as np from nomadcore.simple_parser import mainFunction, AncillaryParser, CachingLevel from nomadcore.simple_parser import SimpleMatcher as SM from nomadcore.local_meta_info import loadJsonFile, InfoKindEl -import os, sys, json +import os, sys, json, elk_parser_dos class ElkContext(object): """context for elk parser""" @@ -40,6 +40,16 @@ class ElkContext(object): [recLatticeX[2],recLatticeY[2],recLatticeZ[2]]] backend.addValue("x_elk_simulation_reciprocal_cell", recCell) + def onClose_section_single_configuration_calculation(self, backend, gIndex, section): + dirPath = os.path.dirname(self.parser.fIn.name) + dosFile = os.path.join(dirPath, "TDOS.OUT") + if os.path.exists(dosFile): + with open(dosFile) as f: + elk_parser_dos.parseDos(f, backend) + + def onClose_section_system(self, backend, gIndex, section): + backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True])) + # description of the input mainFileDescription = \ SM(name = "root matcher",