Commit b7c3078a authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

removing extra files

parent bad20a99
from builtins import object
import setup_paths
import numpy as np
from nomadcore.simple_parser import SimpleMatcher as SM, mainFunction
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
from nomadcore.caching_backend import CachingLevel
import os, sys, json, exciting_parser_dos,exciting_parser_bandstructure
class ExcitingParserContext(object):
def startedParsing(self, path, parser):
self.parser=parser
def onClose_exciting_section_lattice_vectors(self, backend, gIndex, section):
latticeX = section["exciting_geometry_lattice_vector_x"]
latticeY = section["exciting_geometry_lattice_vector_y"]
latticeZ = section["exciting_geometry_lattice_vector_z"]
cell = [[latticeX[0],latticeY[0],latticeZ[0]],
[latticeX[1],latticeY[1],latticeZ[1]],
[latticeX[2],latticeY[2],latticeZ[2]]]
backend.addValue("simulation_cell", cell)
def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
dirPath = os.path.dirname(self.parser.fIn.name)
dosFile = os.path.join(dirPath, "dos.xml")
bandFile = os.path.join(dirPath, "bandstructure.xml")
if os.path.exists(dosFile):
with open(dosFile) as f:
exciting_parser_dos.parseDos(f, backend)
if os.path.exists(bandFile):
with open(bandFile) as g:
exciting_parser_bandstructure.parseBand(g, backend)
mainFileDescription = \
SM(name = "root matcher",
startReStr = "",
weak = True,
subMatchers = [
SM(name = "header",
startReStr = r"\s*\|\s*EXCITING\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*=",
fixedStartValues={'program_name': 'exciting', 'program_basis_set_type': '(L)APW+lo' },
sections = ["section_run"],
subMatchers = [
SM(name = 'input',
startReStr = r"\|\sStarting initialization",
endReStr = r"\|\sEnding initialization",
sections = ['section_system'],
subMatchers = [
SM(startReStr = r"\sLattice vectors \(cartesian\) :",
sections = ["exciting_section_lattice_vectors"],
subMatchers = [
SM(startReStr = r"\s*(?P<exciting_geometry_lattice_vector_x__bohr>[-+0-9.]+)\s+(?P<exciting_geometry_lattice_vector_y__bohr>[-+0-9.]+)\s+(?P<exciting_geometry_lattice_vector_z__bohr>[-+0-9.]+)", repeats = True)
]),
SM(startReStr = r"\sReciprocal lattice vectors \(cartesian\) :",
sections = ["exciting_section_reciprocal_lattice_vectors"],
subMatchers = [
SM(startReStr = r"\s*(?P<exciting_geometry_reciprocal_lattice_vector_x__bohr_1>[-+0-9.]+)\s+(?P<exciting_geometry_reciprocal_lattice_vector_y__bohr_1>[-+0-9.]+)\s+(?P<exciting_geometry_reciprocal_lattice_vector_z__bohr_1>[-+0-9.]+)", repeats = True)
]),
SM(r"\s*Unit cell volume\s*:\s*(?P<exciting_unit_cell_volume__bohr3>[-0-9.]+)"),
SM(r"\s*Brillouin zone volume\s*:\s*(?P<exciting_brillouin_zone_volume__bohr_3>[-0-9.]+)"),
SM(r"\s*Species\s*:\s*[0-9]\s*\((?P<exciting_geometry_atom_labels>[-a-zA-Z0-9]+)\)", repeats = True,
subMatchers = [
SM(r"\s*muffin-tin radius\s*:\s*(?P<exciting_muffin_tin_radius__bohr>[-0-9.]+)"),
SM(r"\s*# of radial points in muffin-tin\s*:\s*(?P<exciting_muffin_tin_points>[-0-9.]+)"),
SM(startReStr = r"\s*atomic positions\s*\(lattice\)\s*:\s*",
subMatchers = [
SM(r"\s*[0-9]\s*:\s*(?P<exciting_geometry_atom_positions_x__bohr>[-+0-9.]+)\s*(?P<exciting_geometry_atom_positions_y__bohr>[-+0-9.]+)\s*(?P<exciting_geometry_atom_positions_z__bohr>[-+0-9.]+)", repeats = True)
])
]),
SM(r"\s*k-point grid\s*:\s*(?P<exciting_number_kpoint_x>[-0-9.]+)\s+(?P<exciting_number_kpoint_y>[-0-9.]+)\s+(?P<exciting_number_kpoint_z>[-0-9.]+)"),
SM(r"\s*k-point offset\s*:\s*(?P<exciting_kpoint_offset_x>[-0-9.]+)\s+(?P<exciting_kpoint_offset_y>[-0-9.]+)\s+(?P<exciting_kpoint_offset_z>[-0-9.]+)"),
SM(r"\s*Total number of k-points\s*:\s*(?P<exciting_number_kpoints>[-0-9.]+)"),
SM(r"\s*R\^MT_min \* \|G\+k\|_max \(rgkmax\)\s*:\s*(?P<exciting_rgkmax__bohr>[-0-9.]+)"),
SM(r"\s*Maximum \|G\| for potential and density\s*:\s*(?P<exciting_gmaxvr__bohr_1>[-0-9.]+)"),
SM(r"\s*G-vector grid sizes\s*:\s*(?P<exciting_gvector_size_x>[-0-9.]+)\s+(?P<exciting_gvector_size_y>[-0-9.]+)\s+(?P<exciting_gvector_size_z>[-0-9.]+)"),
SM(r"\s*Total number of G-vectors\s*:\s*(?P<exciting_gvector_total>[-0-9.]+)"),
SM(startReStr = r"\s*Maximum angular momentum used for\s*",
subMatchers = [
SM(r"\s*APW functions\s*:\s*(?P<exciting_lmaxapw>[-0-9.]+)")
]),
SM(r"\s*Total nuclear charge\s*:\s*(?P<exciting_nuclear_charge>[-0-9.]+)"),
SM(r"\s*Total electronic charge\s*:\s*(?P<exciting_electronic_charge>[-0-9.]+)"),
SM(r"\s*Total core charge\s*:\s*(?P<exciting_core_charge>[-0-9.]+)"),
SM(r"\s*Total valence charge\s*:\s*(?P<exciting_valence_charge>[-0-9.]+)"),
SM(r"\s*Effective Wigner radius, r_s\s*:\s*(?P<exciting_wigner_radius>[-0-9.]+)"),
SM(r"\s*Number of empty states\s*:\s*(?P<exciting_empty_states>[-0-9.]+)"),
SM(r"\s*Total number of valence states\s*:\s*(?P<exciting_valence_states>[-0-9.]+)"),
SM(r"\s*Maximum Hamiltonian size\s*:\s*(?P<exciting_hamiltonian_size>[-0-9.]+)"),
SM(r"\s*Maximum number of plane-waves\s*:\s*(?P<exciting_pw>[-0-9.]+)"),
SM(r"\s*Total number of local-orbitals\s*:\s*(?P<exciting_lo>[-0-9.]+)"),
SM(r"\s*Smearing scheme\s*:\s*(?P<exciting_smearing_type>[-a-zA-Z0-9]+)"),
SM(r"\s*Smearing width\s*:\s*(?P<exciting_smearing_width__hartree>[-0-9.]+)"),
SM(r"\s*Using\s*(?P<exciting_potential_mixing>[-a-zA-Z\s*]+)\s*potential mixing")
]),
# SM(name = "functionals", sections = ['section_method'],
# subMatchers = [
# SM(startReStr = r"\s*Exchange-correlation type\s*:\s*(?P<exciting_xc_functional>[-0-9.]+)"),
# sections = ['section_XC_functionals']),
# xc_internal_map = {
# 2: 'LDA_C_PZ',
# 3: 'LDA_C_PW',
# 4: 'LDA_C_XALPHA',
# 5: 'LDA_C_VBH',
# 20: 'GGA_C_PBE',
# 21: 'GGA_X_PBE_R',
# 22: 'GGA_C_PBE_SOL',
# 26: 'GGA_X_WC',
# 30: 'GGA_C_AM05',
# 300: 'GGA_C_BGCP',
# 406: 'HYB_GGA_C_PBEH',
# }
# self.XC_functional_name = ExcitingParserContext.xc_internal_map.get('exciting_xc_functional'))
# ]),
SM(name = "single configuration iteration",
startReStr = r"\|\s*Self-consistent loop started\s*\+",
sections = ["section_single_configuration_calculation"],
repeats = True,
subMatchers = [
SM(name = "scfi totE",
startReStr =r"\|\s*SCF iteration number\s*:",
sections = ["section_scf_iteration"],
repeats = True,
subMatchers = [
SM(r"\s*Total energy\s*:\s*(?P<energy_total_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Fermi energy\s*:\s*(?P<exciting_fermi_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Kinetic energy\s*:\s*(?P<electronic_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb energy\s*:\s*(?P<exciting_coulomb_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Exchange energy\s*:\s*(?P<exciting_exchange_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Correlation energy\s*:\s*(?P<exciting_correlation_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Sum of eigenvalues\s*:\s*(?P<energy_sum_eigenvalues_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Effective potential energy\s*:\s*(?P<exciting_effective_potential_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb potential energy\s*:\s*(?P<exciting_coulomb_potential_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*xc potential energy\s*:\s*(?P<energy_XC_potential_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Hartree energy\s*:\s*(?P<exciting_hartree_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Electron-nuclear energy\s*:\s*(?P<exciting_electron_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Nuclear-nuclear energy\s*:\s*(?P<exciting_nuclear_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Madelung energy\s*:\s*(?P<exciting_madelung_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Core-electron kinetic energy\s*:\s*(?P<exciting_core_electron_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Absolute change in total energy (target)\s*:\s*(?P<energy_change_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*DOS at Fermi energy \(states\/Ha\/cell\)\s*:\s*(?P<exciting_dos_fermi_scf_iteration__hartree_1>[-0-9.]+)"),
SM(r"\s*core leakage\s*:\s*(?P<exciting_core_leakage_scf_iteration>[-0-9.]+)"),
SM(r"\s*interstitial\s*:\s*(?P<exciting_interstitial_charge_scf_iteration>[-0-9.]+)"),
SM(r"\s*total charge in muffin-tins\s*:\s*(?P<exciting_total_MT_charge_scf_iteration>[-0-9.]+)"),
SM(r"\s*Estimated fundamental gap\s*:\s*(?P<exciting_gap_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Wall time \(seconds\)\s*:\s*(?P<exciting_time_scf_iteration>[-0-9.]+)"),
SM(r"\s*RMS change in effective potential \(target\)\s*:\s*(?P<exciting_effective_potential_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"),
SM(r"\s*Absolute change in total energy\s*\(target\)\s*:\s*(?P<exciting_energy_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"),
SM(r"\s*Charge distance\s*\(target\)\s*:\s*(?P<exciting_charge_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))")
]),
SM(name="final_quantities",
startReStr = r"\| Convergence targets achieved. Performing final SCF iteration\s*\+",
endReStr = r"\| Self-consistent loop stopped\s*\+",
subMatchers = [
SM(r"\s*Total energy\s*:\s*(?P<energy_total__hartree>[-0-9.]+)"),
SM(r"\s*Fermi energy\s*:\s*(?P<exciting_fermi_energy__hartree>[-0-9.]+)"),
SM(r"\s*Kinetic energy\s*:\s*(?P<electronic_kinetic_energy__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb energy\s*:\s*(?P<exciting_coulomb_energy__hartree>[-0-9.]+)"),
SM(r"\s*Exchange energy\s*:\s*(?P<exciting_exchange_energy__hartree>[-0-9.]+)"),
SM(r"\s*Correlation energy\s*:\s*(?P<exciting_correlation_energy__hartree>[-0-9.]+)"),
SM(r"\s*Sum of eigenvalues\s*:\s*(?P<energy_sum_eigenvalues__hartree>[-0-9.]+)"),
SM(r"\s*Effective potential energy\s*:\s*(?P<exciting_effective_potential_energy__hartree>[-0-9.]+)"),
SM(r"\s*Coulomb potential energy\s*:\s*(?P<exciting_coulomb_potential_energy__hartree>[-0-9.]+)"),
SM(r"\s*xc potential energy\s*:\s*(?P<energy_XC_potential__hartree>[-0-9.]+)"),
SM(r"\s*Hartree energy\s*:\s*(?P<exciting_hartree_energy__hartree>[-0-9.]+)"),
SM(r"\s*Electron-nuclear energy\s*:\s*(?P<exciting_electron_nuclear_energy__hartree>[-0-9.]+)"),
SM(r"\s*Nuclear-nuclear energy\s*:\s*(?P<exciting_nuclear_nuclear_energy__hartree>[-0-9.]+)"),
SM(r"\s*Madelung energy\s*:\s*(?P<exciting_madelung_energy__hartree>[-0-9.]+)"),
SM(r"\s*Core-electron kinetic energy\s*:\s*(?P<exciting_core_electron_kinetic_energy__hartree>[-0-9.]+)"),
SM(r"\s*DOS at Fermi energy \(states\/Ha\/cell\)\s*:\s*(?P<exciting_dos_fermi__hartree_1>[-0-9.]+)"),
SM(r"\s*core leakage\s*:\s*(?P<exciting_core_leakage>[-0-9.]+)"),
SM(r"\s*interstitial\s*:\s*(?P<exciting_interstitial_charge>[-0-9.]+)"),
SM(r"\s*total charge in muffin-tins\s*:\s*(?P<exciting_total_MT_charge>[-0-9.]+)"),
SM(r"\s*Estimated fundamental gap\s*:\s*(?P<exciting_gap__hartree>[-0-9.]+)")
])
]
)
])
])
parserInfo = {
"name": "exciting_parser",
"version": "1.0"
}
metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/exciting.nomadmetainfo.json"))
metaInfoEnv, warnings = loadJsonFile(filePath = metaInfoPath, dependencyLoader = None, extraArgsHandling = InfoKindEl.ADD_EXTRA_ARGS, uri = None)
cachingLevelForMetaName = {
"exciting_geometry_lattice_vector_x":CachingLevel.Cache,
"exciting_geometry_lattice_vector_y":CachingLevel.Cache,
"exciting_geometry_lattice_vector_z":CachingLevel.Cache,
"exciting_section_lattice_vectors": CachingLevel.Ignore
}
if __name__ == "__main__":
# for name in metaInfoEnv.infoKinds:
# print 'nameo', name
mainFunction(mainFileDescription, metaInfoEnv, parserInfo, cachingLevelForMetaName = cachingLevelForMetaName, superContext=ExcitingParserContext())
# this file contains ANSI colors; use 'less -R' to view it
pparser_exciting.py:0192 root matcher no|================================================================================
pparser_exciting.py:0192 header start|| EXCITING BORON-10 started =
pparser_exciting.py:0192 header no|| version hash id: =
pparser_exciting.py:0192 header no|| =
pparser_exciting.py:0192 header no|| Date (DD-MM-YYYY) : 26-05-2016 =
pparser_exciting.py:0192 header no|| Time (hh:mm:ss) : 19:10:23 =
pparser_exciting.py:0192 header no|| =
pparser_exciting.py:0192 header no|| All units are atomic (Hartree, Bohr, etc.) =
pparser_exciting.py:0192 header no|================================================================================
pparser_exciting.py:0192 header no|
pparser_exciting.py:0192 header no|********************************************************************************
pparser_exciting.py:0192 header no|| Ground-state run starting from atomic densities *
pparser_exciting.py:0192 header no|********************************************************************************
pparser_exciting.py:0192 header no|
pparser_exciting.py:0192 header no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0112 input start|| Starting initialization +
pparser_exciting.py:0112 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0112 input no|
pparser_exciting.py:0070 UNNAMED start| Lattice vectors (cartesian) :
pparser_exciting.py:0070 UNNAMED start| 3.8600500000 3.8600500000 0.0000000000
pparser_exciting.py:0070 UNNAMED start| 3.8600500000 0.0000000000 3.8600500000
pparser_exciting.py:0070 UNNAMED start| 0.0000000000 3.8600500000 3.8600500000
pparser_exciting.py:0070 UNNAMED no|
pparser_exciting.py:0076 UNNAMED start| Reciprocal lattice vectors (cartesian) :
pparser_exciting.py:0076 UNNAMED start| 0.8138735647 0.8138735647 -0.8138735647
pparser_exciting.py:0076 UNNAMED start| 0.8138735647 -0.8138735647 0.8138735647
pparser_exciting.py:0076 UNNAMED start| -0.8138735647 0.8138735647 0.8138735647
pparser_exciting.py:0076 UNNAMED no|
pparser_exciting.py:0078 UNNAMED start| Unit cell volume : 115.0293819379
pparser_exciting.py:0079 UNNAMED start| Brillouin zone volume : 2.1564074262
pparser_exciting.py:0079 UNNAMED no|
pparser_exciting.py:0086 UNNAMED start| Species : 1 (Ag)
pparser_exciting.py:0086 UNNAMED no| parameters loaded from : Ag.xml
pparser_exciting.py:0086 UNNAMED no| name : silver
pparser_exciting.py:0086 UNNAMED no| nuclear charge : -47.00000000
pparser_exciting.py:0086 UNNAMED no| electronic charge : 47.00000000
pparser_exciting.py:0086 UNNAMED no| atomic mass : 196631.69970000
pparser_exciting.py:0082 UNNAMED start| muffin-tin radius : 2.00000000
pparser_exciting.py:0083 UNNAMED start| # of radial points in muffin-tin : 400
pparser_exciting.py:0083 UNNAMED no|
pparser_exciting.py:0086 UNNAMED start| atomic positions (lattice) :
 pparser_exciting.py:0086 UNNAMED start| 1 : 0.00000000 0.00000000 0.00000000
pparser_exciting.py:0086 UNNAMED no|
pparser_exciting.py:0086 UNNAMED no| Total number of atoms per unit cell : 1
pparser_exciting.py:0086 UNNAMED no|
pparser_exciting.py:0086 UNNAMED no| Spin treatment : spin-unpolarised
pparser_exciting.py:0086 UNNAMED no|
pparser_exciting.py:0086 UNNAMED no| Number of Bravais lattice symmetries : 48
pparser_exciting.py:0086 UNNAMED no| Number of crystal symmetries : 48
pparser_exciting.py:0086 UNNAMED no|
pparser_exciting.py:0089 UNNAMED start| k-point grid : 4 4 4
pparser_exciting.py:0091 UNNAMED start| Total number of k-points : 8
pparser_exciting.py:0091 UNNAMED no| k-point set is reduced with crystal symmetries
pparser_exciting.py:0091 UNNAMED no|
pparser_exciting.py:0092 UNNAMED start| R^MT_min * |G+k|_max (rgkmax) : 7.00000000
pparser_exciting.py:0092 UNNAMED no| Species with R^MT_min : 1 (Ag)
pparser_exciting.py:0092 UNNAMED no| Maximum |G+k| for APW functions : 3.50000000
pparser_exciting.py:0093 UNNAMED start| Maximum |G| for potential and density : 12.00000000
pparser_exciting.py:0093 UNNAMED no|
pparser_exciting.py:0094 UNNAMED start| G-vector grid sizes : 24 24 24
pparser_exciting.py:0095 UNNAMED start| Total number of G-vectors : 3383
pparser_exciting.py:0095 UNNAMED no|
pparser_exciting.py:0098 UNNAMED start| Maximum angular momentum used for
 pparser_exciting.py:0098 UNNAMED start| APW functions : 8
pparser_exciting.py:0098 UNNAMED no| computing H and O matrix elements : 8
pparser_exciting.py:0098 UNNAMED no| potential and density : 8
pparser_exciting.py:0098 UNNAMED no| inner part of muffin-tin : 2
pparser_exciting.py:0098 UNNAMED no|
pparser_exciting.py:0100 UNNAMED start| Total nuclear charge : -47.00000000
pparser_exciting.py:0101 UNNAMED start| Total electronic charge : 47.00000000
pparser_exciting.py:0102 UNNAMED start| Total core charge : 28.00000000
pparser_exciting.py:0103 UNNAMED start| Total valence charge : 19.00000000
pparser_exciting.py:0103 UNNAMED no|
pparser_exciting.py:0105 UNNAMED start| Number of empty states : 5
pparser_exciting.py:0106 UNNAMED start| Total number of valence states : 15
pparser_exciting.py:0106 UNNAMED no|
pparser_exciting.py:0107 UNNAMED start| Maximum Hamiltonian size : 105
pparser_exciting.py:0108 UNNAMED start| Maximum number of plane-waves : 92
pparser_exciting.py:0109 UNNAMED start| Total number of local-orbitals : 13
pparser_exciting.py:0109 UNNAMED no|
pparser_exciting.py:0109 UNNAMED no| Exchange-correlation type : 20
pparser_exciting.py:0109 UNNAMED no| Perdew-Burke-Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
pparser_exciting.py:0109 UNNAMED no| Generalised gradient approximation (GGA)
pparser_exciting.py:0109 UNNAMED no|
pparser_exciting.py:0110 UNNAMED start| Smearing scheme : Gaussian
pparser_exciting.py:0111 UNNAMED start| Smearing width : 0.00100000
pparser_exciting.py:0111 UNNAMED no|
pparser_exciting.py:0112 UNNAMED start| Using multisecant Broyden potential mixing
pparser_exciting.py:0112 UNNAMED no|
pparser_exciting.py:0112 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0112 input end|| Ending initialization +
pparser_exciting.py:0112 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0112 input no|
pparser_exciting.py:0112 input no|********************************************************************************
pparser_exciting.py:0112 input no|| Groundstate module started *
pparser_exciting.py:0112 input no|********************************************************************************
pparser_exciting.py:0112 input no| Output level for this task is set to normal
pparser_exciting.py:0112 input no|
pparser_exciting.py:0112 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0192 ation iteration start|| Self-consistent loop started +
pparser_exciting.py:0192 ation iteration no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0192 ation iteration no| Density and potential initialised from atomic data
pparser_exciting.py:0192 ation iteration no|
pparser_exciting.py:0192 ation iteration no|
pparser_exciting.py:0192 ation iteration no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 1 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5307.34855605
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED start| Fermi energy : 0.43419082
pparser_exciting.py:0145 UNNAMED start| Kinetic energy : 5570.19132001
pparser_exciting.py:0146 UNNAMED start| Coulomb energy : -10728.28522609
pparser_exciting.py:0147 UNNAMED start| Exchange energy : -146.73394853
pparser_exciting.py:0148 UNNAMED start| Correlation energy : -2.52070144
pparser_exciting.py:0148 UNNAMED no|
pparser_exciting.py:0159 UNNAMED start| DOS at Fermi energy (states/Ha/cell) : 94.47898939
pparser_exciting.py:0159 UNNAMED no|
pparser_exciting.py:0159 UNNAMED no| Electron charges :
pparser_exciting.py:0159 UNNAMED no| core : 28.00000000
pparser_exciting.py:0160 UNNAMED start| core leakage : 0.00000063
pparser_exciting.py:0160 UNNAMED no| valence : 19.00000000
pparser_exciting.py:0161 UNNAMED start| interstitial : 2.87454694
pparser_exciting.py:0161 UNNAMED no| charge in muffin-tin spheres :
pparser_exciting.py:0161 UNNAMED no| atom 1 Ag : 44.12545306
pparser_exciting.py:0162 UNNAMED start| total charge in muffin-tins : 44.12545306
pparser_exciting.py:0162 UNNAMED no| total charge : 47.00000000
pparser_exciting.py:0162 UNNAMED no|
pparser_exciting.py:0164 UNNAMED start| Wall time (seconds) : 3.55
pparser_exciting.py:0164 UNNAMED no|
pparser_exciting.py:0164 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 2 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5313.90710687
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED start| Fermi energy : 0.41345433
pparser_exciting.py:0145 UNNAMED start| Kinetic energy : 5566.33648372
pparser_exciting.py:0146 UNNAMED start| Coulomb energy : -10730.81494423
pparser_exciting.py:0147 UNNAMED start| Exchange energy : -146.90719387
pparser_exciting.py:0148 UNNAMED start| Correlation energy : -2.52145248
pparser_exciting.py:0148 UNNAMED no|
pparser_exciting.py:0159 UNNAMED start| DOS at Fermi energy (states/Ha/cell) : 94.47898939
pparser_exciting.py:0159 UNNAMED no|
pparser_exciting.py:0159 UNNAMED no| Electron charges :
pparser_exciting.py:0159 UNNAMED no| core : 28.00000000
pparser_exciting.py:0160 UNNAMED start| core leakage : 0.00000061
pparser_exciting.py:0160 UNNAMED no| valence : 19.00000000
pparser_exciting.py:0161 UNNAMED start| interstitial : 2.76109845
pparser_exciting.py:0161 UNNAMED no| charge in muffin-tin spheres :
pparser_exciting.py:0161 UNNAMED no| atom 1 Ag : 44.23890155
pparser_exciting.py:0162 UNNAMED start| total charge in muffin-tins : 44.23890155
pparser_exciting.py:0162 UNNAMED no| total charge : 47.00000000
pparser_exciting.py:0162 UNNAMED no|
pparser_exciting.py:0164 UNNAMED start| Wall time (seconds) : 5.32
pparser_exciting.py:0164 UNNAMED no|
pparser_exciting.py:0165 UNNAMED start| RMS change in effective potential (target) : 0.953020E-01 ( 0.100000E-05)
pparser_exciting.py:0166 UNNAMED start| Absolute change in total energy (target) : 6.55855 ( 0.100000E-05)
pparser_exciting.py:0167 UNNAMED start| Charge distance (target) : 0.585737E-02 ( 0.100000E-04)
pparser_exciting.py:0167 UNNAMED no|
pparser_exciting.py:0167 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 3 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5315.97055490
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED start| Fermi energy : 0.40060826
pparser_exciting.py:0145 UNNAMED start| Kinetic energy : 5564.88841930
pparser_exciting.py:0146 UNNAMED start| Coulomb energy : -10731.38212646
pparser_exciting.py:0147 UNNAMED start| Exchange energy : -146.95519086
pparser_exciting.py:0148 UNNAMED start| Correlation energy : -2.52165687
pparser_exciting.py:0148 UNNAMED no|
pparser_exciting.py:0159 UNNAMED start| DOS at Fermi energy (states/Ha/cell) : 94.47898937
pparser_exciting.py:0159 UNNAMED no|
pparser_exciting.py:0159 UNNAMED no| Electron charges :
pparser_exciting.py:0159 UNNAMED no| core : 28.00000000
pparser_exciting.py:0160 UNNAMED start| core leakage : 0.00000061
pparser_exciting.py:0160 UNNAMED no| valence : 19.00000000
pparser_exciting.py:0161 UNNAMED start| interstitial : 2.72611259
pparser_exciting.py:0161 UNNAMED no| charge in muffin-tin spheres :
pparser_exciting.py:0161 UNNAMED no| atom 1 Ag : 44.27388741
pparser_exciting.py:0162 UNNAMED start| total charge in muffin-tins : 44.27388741
pparser_exciting.py:0162 UNNAMED no| total charge : 47.00000000
pparser_exciting.py:0162 UNNAMED no|
pparser_exciting.py:0164 UNNAMED start| Wall time (seconds) : 7.09
pparser_exciting.py:0164 UNNAMED no|
pparser_exciting.py:0165 UNNAMED start| RMS change in effective potential (target) : 0.727740E-01 ( 0.100000E-05)
pparser_exciting.py:0166 UNNAMED start| Absolute change in total energy (target) : 2.06345 ( 0.100000E-05)
pparser_exciting.py:0167 UNNAMED start| Charge distance (target) : 0.178135E-02 ( 0.100000E-04)
pparser_exciting.py:0167 UNNAMED no|
pparser_exciting.py:0167 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 4 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5316.38701749
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED start| Fermi energy : 0.37228631
pparser_exciting.py:0145 UNNAMED start| Kinetic energy : 5563.84832008
pparser_exciting.py:0146 UNNAMED start| Coulomb energy : -10730.77915074
pparser_exciting.py:0147 UNNAMED start| Exchange energy : -146.93478610
pparser_exciting.py:0148 UNNAMED start| Correlation energy : -2.52140072
pparser_exciting.py:0148 UNNAMED no|
pparser_exciting.py:0159 UNNAMED start| DOS at Fermi energy (states/Ha/cell) : 94.47898903
pparser_exciting.py:0159 UNNAMED no|
pparser_exciting.py:0159 UNNAMED no| Electron charges :
pparser_exciting.py:0159 UNNAMED no| core : 28.00000000
pparser_exciting.py:0160 UNNAMED start| core leakage : 0.00000062
pparser_exciting.py:0160 UNNAMED no| valence : 19.00000000
pparser_exciting.py:0161 UNNAMED start| interstitial : 2.72911866
pparser_exciting.py:0161 UNNAMED no| charge in muffin-tin spheres :
pparser_exciting.py:0161 UNNAMED no| atom 1 Ag : 44.27088134
pparser_exciting.py:0162 UNNAMED start| total charge in muffin-tins : 44.27088134
pparser_exciting.py:0162 UNNAMED no| total charge : 47.00000000
pparser_exciting.py:0162 UNNAMED no|
pparser_exciting.py:0164 UNNAMED start| Wall time (seconds) : 8.84
pparser_exciting.py:0164 UNNAMED no|
pparser_exciting.py:0165 UNNAMED start| RMS change in effective potential (target) : 0.773691E-02 ( 0.100000E-05)
pparser_exciting.py:0166 UNNAMED start| Absolute change in total energy (target) : 0.416463 ( 0.100000E-05)
pparser_exciting.py:0167 UNNAMED start| Charge distance (target) : 0.518747E-03 ( 0.100000E-04)
pparser_exciting.py:0167 UNNAMED no|
pparser_exciting.py:0167 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 5 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5317.59994092
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED start| Fermi energy : 0.37036456
pparser_exciting.py:0145 UNNAMED start| Kinetic energy : 5563.11540498
pparser_exciting.py:0146 UNNAMED start| Coulomb energy : -10731.22331385
pparser_exciting.py:0147 UNNAMED start| Exchange energy : -146.97042622
pparser_exciting.py:0148 UNNAMED start| Correlation energy : -2.52160583
pparser_exciting.py:0148 UNNAMED no|
pparser_exciting.py:0159 UNNAMED start| DOS at Fermi energy (states/Ha/cell) : 94.47898915
pparser_exciting.py:0159 UNNAMED no|
pparser_exciting.py:0159 UNNAMED no| Electron charges :
pparser_exciting.py:0159 UNNAMED no| core : 28.00000000
pparser_exciting.py:0160 UNNAMED start| core leakage : 0.00000061
pparser_exciting.py:0160 UNNAMED no| valence : 19.00000000
pparser_exciting.py:0161 UNNAMED start| interstitial : 2.70448897
pparser_exciting.py:0161 UNNAMED no| charge in muffin-tin spheres :
pparser_exciting.py:0161 UNNAMED no| atom 1 Ag : 44.29551103
pparser_exciting.py:0162 UNNAMED start| total charge in muffin-tins : 44.29551103
pparser_exciting.py:0162 UNNAMED no| total charge : 47.00000000
pparser_exciting.py:0162 UNNAMED no|
pparser_exciting.py:0164 UNNAMED start| Wall time (seconds) : 10.58
pparser_exciting.py:0164 UNNAMED no|
pparser_exciting.py:0165 UNNAMED start| RMS change in effective potential (target) : 0.292299E-02 ( 0.100000E-05)
pparser_exciting.py:0166 UNNAMED start| Absolute change in total energy (target) : 1.21292 ( 0.100000E-05)
pparser_exciting.py:0167 UNNAMED start| Charge distance (target) : 0.128470E-02 ( 0.100000E-04)
pparser_exciting.py:0167 UNNAMED no|
pparser_exciting.py:0167 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 6 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5317.26163104
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED start| Fermi energy : 0.37086364
pparser_exciting.py:0145 UNNAMED start| Kinetic energy : 5563.32087847
pparser_exciting.py:0146 UNNAMED start| Coulomb energy : -10731.10047424
pparser_exciting.py:0147 UNNAMED start| Exchange energy : -146.96048901
pparser_exciting.py:0148 UNNAMED start| Correlation energy : -2.52154626
pparser_exciting.py:0148 UNNAMED no|
pparser_exciting.py:0159 UNNAMED start| DOS at Fermi energy (states/Ha/cell) : 94.47898922
pparser_exciting.py:0159 UNNAMED no|
pparser_exciting.py:0159 UNNAMED no| Electron charges :
pparser_exciting.py:0159 UNNAMED no| core : 28.00000000
pparser_exciting.py:0160 UNNAMED start| core leakage : 0.00000061
pparser_exciting.py:0160 UNNAMED no| valence : 19.00000000
pparser_exciting.py:0161 UNNAMED start| interstitial : 2.71134176
pparser_exciting.py:0161 UNNAMED no| charge in muffin-tin spheres :
pparser_exciting.py:0161 UNNAMED no| atom 1 Ag : 44.28865824
pparser_exciting.py:0162 UNNAMED start| total charge in muffin-tins : 44.28865824
pparser_exciting.py:0162 UNNAMED no| total charge : 47.00000000
pparser_exciting.py:0162 UNNAMED no|
pparser_exciting.py:0164 UNNAMED start| Wall time (seconds) : 12.33
pparser_exciting.py:0164 UNNAMED no|
pparser_exciting.py:0165 UNNAMED start| RMS change in effective potential (target) : 0.493285E-04 ( 0.100000E-05)
pparser_exciting.py:0166 UNNAMED start| Absolute change in total energy (target) : 0.338310 ( 0.100000E-05)
pparser_exciting.py:0167 UNNAMED start| Charge distance (target) : 0.360568E-03 ( 0.100000E-04)
pparser_exciting.py:0167 UNNAMED no|
pparser_exciting.py:0167 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 7 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5317.26791647
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED start| Fermi energy : 0.37085534
pparser_exciting.py:0145 UNNAMED start| Kinetic energy : 5563.31718613
pparser_exciting.py:0146 UNNAMED start| Coulomb energy : -10731.10288034
pparser_exciting.py:0147 UNNAMED start| Exchange energy : -146.96067521
pparser_exciting.py:0148 UNNAMED start| Correlation energy : -2.52154705
pparser_exciting.py:0148 UNNAMED no|
pparser_exciting.py:0159 UNNAMED start| DOS at Fermi energy (states/Ha/cell) : 94.47898932
pparser_exciting.py:0159 UNNAMED no|
pparser_exciting.py:0159 UNNAMED no| Electron charges :
pparser_exciting.py:0159 UNNAMED no| core : 28.00000000
pparser_exciting.py:0160 UNNAMED start| core leakage : 0.00000061
pparser_exciting.py:0160 UNNAMED no| valence : 19.00000000
pparser_exciting.py:0161 UNNAMED start| interstitial : 2.71121859
pparser_exciting.py:0161 UNNAMED no| charge in muffin-tin spheres :
pparser_exciting.py:0161 UNNAMED no| atom 1 Ag : 44.28878141
pparser_exciting.py:0162 UNNAMED start| total charge in muffin-tins : 44.28878141
pparser_exciting.py:0162 UNNAMED no| total charge : 47.00000000
pparser_exciting.py:0162 UNNAMED no|
pparser_exciting.py:0164 UNNAMED start| Wall time (seconds) : 14.09
pparser_exciting.py:0164 UNNAMED no|
pparser_exciting.py:0165 UNNAMED start| RMS change in effective potential (target) : 0.624451E-05 ( 0.100000E-05)
pparser_exciting.py:0166 UNNAMED start| Absolute change in total energy (target) : 0.628542E-02 ( 0.100000E-05)
pparser_exciting.py:0167 UNNAMED start| Charge distance (target) : 0.620255E-05 ( 0.100000E-04)
pparser_exciting.py:0167 UNNAMED no|
pparser_exciting.py:0167 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 8 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5317.26750374
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED start| Fermi energy : 0.37085556
pparser_exciting.py:0145 UNNAMED start| Kinetic energy : 5563.31734948
pparser_exciting.py:0146 UNNAMED start| Coulomb energy : -10731.10263944
pparser_exciting.py:0147 UNNAMED start| Exchange energy : -146.96066682
pparser_exciting.py:0148 UNNAMED start| Correlation energy : -2.52154696
pparser_exciting.py:0148 UNNAMED no|
pparser_exciting.py:0159 UNNAMED start| DOS at Fermi energy (states/Ha/cell) : 94.47898941
pparser_exciting.py:0159 UNNAMED no|
pparser_exciting.py:0159 UNNAMED no| Electron charges :
pparser_exciting.py:0159 UNNAMED no| core : 28.00000000
pparser_exciting.py:0160 UNNAMED start| core leakage : 0.00000061
pparser_exciting.py:0160 UNNAMED no| valence : 19.00000000
pparser_exciting.py:0161 UNNAMED start| interstitial : 2.71121830
pparser_exciting.py:0161 UNNAMED no| charge in muffin-tin spheres :
pparser_exciting.py:0161 UNNAMED no| atom 1 Ag : 44.28878170
pparser_exciting.py:0162 UNNAMED start| total charge in muffin-tins : 44.28878170
pparser_exciting.py:0162 UNNAMED no| total charge : 47.00000000
pparser_exciting.py:0162 UNNAMED no|
pparser_exciting.py:0164 UNNAMED start| Wall time (seconds) : 15.84
pparser_exciting.py:0164 UNNAMED no|
pparser_exciting.py:0165 UNNAMED start| RMS change in effective potential (target) : 0.216915E-05 ( 0.100000E-05)
pparser_exciting.py:0166 UNNAMED start| Absolute change in total energy (target) : 0.412723E-03 ( 0.100000E-05)
pparser_exciting.py:0167 UNNAMED start| Charge distance (target) : 0.206674E-06 ( 0.100000E-04)
pparser_exciting.py:0167 UNNAMED no|
pparser_exciting.py:0167 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 9 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5317.26724651
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED start| Fermi energy : 0.37085604
pparser_exciting.py:0145 UNNAMED start| Kinetic energy : 5563.31749341
pparser_exciting.py:0146 UNNAMED start| Coulomb energy : -10731.10253425
pparser_exciting.py:0147 UNNAMED start| Exchange energy : -146.96065874
pparser_exciting.py:0148 UNNAMED start| Correlation energy : -2.52154693
pparser_exciting.py:0148 UNNAMED no|
pparser_exciting.py:0159 UNNAMED start| DOS at Fermi energy (states/Ha/cell) : 94.47898941
pparser_exciting.py:0159 UNNAMED no|
pparser_exciting.py:0159 UNNAMED no| Electron charges :
pparser_exciting.py:0159 UNNAMED no| core : 28.00000000
pparser_exciting.py:0160 UNNAMED start| core leakage : 0.00000061
pparser_exciting.py:0160 UNNAMED no| valence : 19.00000000
pparser_exciting.py:0161 UNNAMED start| interstitial : 2.71122431
pparser_exciting.py:0161 UNNAMED no| charge in muffin-tin spheres :
pparser_exciting.py:0161 UNNAMED no| atom 1 Ag : 44.28877569
pparser_exciting.py:0162 UNNAMED start| total charge in muffin-tins : 44.28877569
pparser_exciting.py:0162 UNNAMED no| total charge : 47.00000000
pparser_exciting.py:0162 UNNAMED no|
pparser_exciting.py:0164 UNNAMED start| Wall time (seconds) : 17.58
pparser_exciting.py:0164 UNNAMED no|
pparser_exciting.py:0165 UNNAMED start| RMS change in effective potential (target) : 0.169375E-06 ( 0.100000E-05)
pparser_exciting.py:0166 UNNAMED start| Absolute change in total energy (target) : 0.257229E-03 ( 0.100000E-05)
pparser_exciting.py:0167 UNNAMED start| Charge distance (target) : 0.290302E-06 ( 0.100000E-04)
pparser_exciting.py:0167 UNNAMED no|
pparser_exciting.py:0167 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 10 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5317.26725951
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED start| Fermi energy : 0.37085603
pparser_exciting.py:0145 UNNAMED start| Kinetic energy : 5563.31748769
pparser_exciting.py:0146 UNNAMED start| Coulomb energy : -10731.10254112
pparser_exciting.py:0147 UNNAMED start| Exchange energy : -146.96065913
pparser_exciting.py:0148 UNNAMED start| Correlation energy : -2.52154693
pparser_exciting.py:0148 UNNAMED no|
pparser_exciting.py:0159 UNNAMED start| DOS at Fermi energy (states/Ha/cell) : 94.47898911
pparser_exciting.py:0159 UNNAMED no|
pparser_exciting.py:0159 UNNAMED no| Electron charges :
pparser_exciting.py:0159 UNNAMED no| core : 28.00000000
pparser_exciting.py:0160 UNNAMED start| core leakage : 0.00000061
pparser_exciting.py:0160 UNNAMED no| valence : 19.00000000
pparser_exciting.py:0161 UNNAMED start| interstitial : 2.71122406
pparser_exciting.py:0161 UNNAMED no| charge in muffin-tin spheres :
pparser_exciting.py:0161 UNNAMED no| atom 1 Ag : 44.28877594
pparser_exciting.py:0162 UNNAMED start| total charge in muffin-tins : 44.28877594
pparser_exciting.py:0162 UNNAMED no| total charge : 47.00000000
pparser_exciting.py:0162 UNNAMED no|
pparser_exciting.py:0164 UNNAMED start| Wall time (seconds) : 19.33
pparser_exciting.py:0164 UNNAMED no|
pparser_exciting.py:0165 UNNAMED start| RMS change in effective potential (target) : 0.184103E-07 ( 0.100000E-05)
pparser_exciting.py:0166 UNNAMED start| Absolute change in total energy (target) : 0.129928E-04 ( 0.100000E-05)
pparser_exciting.py:0167 UNNAMED start| Charge distance (target) : 0.131358E-07 ( 0.100000E-04)
pparser_exciting.py:0167 UNNAMED no|
pparser_exciting.py:0167 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0167 scfi totE start|| SCF iteration number : 11 +
pparser_exciting.py:0167 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
pparser_exciting.py:0143 UNNAMED start| Total energy : -5317.26726114
pparser_exciting.py:0143 UNNAMED no| _______________________________________________________________
pparser_exciting.py:0144 UNNAMED