diff --git a/parser/parser-elk/elk_parser_dos.py b/parser/parser-elk/elk_parser_dos.py
deleted file mode 100644
index 8eff71ac33c8df08f329cd89ce3f0b20deb5d841..0000000000000000000000000000000000000000
--- a/parser/parser-elk/elk_parser_dos.py
+++ /dev/null
@@ -1,48 +0,0 @@
-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
deleted file mode 100644
index 0d13ec94cbf504abcfdbe25cd2354d3fc3809a99..0000000000000000000000000000000000000000
--- a/parser/parser-elk/out
+++ /dev/null
@@ -1,2681 +0,0 @@
-[{
- "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",
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- "value":-4.054266901804329e-14
-}, {
- "event":"addValue",
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- "metaName":"x_elk_hartree_energy_scf_iteration",
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-}, {
- "event":"addValue",
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- "value":-9.05059877402612e-16
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- "metaName":"energy_total_scf_iteration",
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- "event":"addValue",
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- "metaName":"x_elk_dos_fermi_scf_iteration",
- "value":3.402698455267535e+16
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- "event":"addValue",
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- "metaName":"x_elk_indirect_gap_scf_iteration",
- "value":2.424591884340468e-18
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- "event":"addValue",
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- "metaName":"x_elk_direct_gap_scf_iteration",
- "value":3.0857173812961615e-18
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- "metaName":"x_elk_core_charge_scf_iteration",
- "value":36.0
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- "event":"addValue",
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- "value":28.0
-}, {
- "event":"addValue",
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- "metaName":"x_elk_interstitial_charge_scf_iteration",
- "value":3.216153569
-}, {
- "event":"closeSection",
- "gIndex":0,
- "metaName":"section_scf_iteration"
-}, {
- "event":"openSection",
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-}, {
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- "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 188dc8dcf1a8260732d386ebccef8294aa7601c9..1f14ccbbbb31ea145c3d0a4a609185fcd7395cfe 100644
--- a/parser/parser-elk/parser_elk.py
+++ b/parser/parser-elk/parser_elk.py
@@ -4,7 +4,8 @@ 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, elk_parser_dos
+from nomadcore.unit_conversion import unit_conversion
+import os, sys, json, logging
class ElkContext(object):
"""context for elk parser"""
@@ -44,8 +45,23 @@ class ElkContext(object):
dirPath = os.path.dirname(self.parser.fIn.name)
dosFile = os.path.join(dirPath, "TDOS.OUT")
if os.path.exists(dosFile):
+ dosGIndex=backend.openSection("section_dos")
with open(dosFile) as f:
- elk_parser_dos.parseDos(f, backend)
+ dosE=[]
+ dosV=[]
+ fromH = unit_conversion.convert_unit_function("hartree", "J")
+ while True:
+ line = f.readline()
+ if not line: break
+ nrs = list(map(float,line.split()))
+ if len(nrs) == 2:
+ dosV.append(nrs[1])
+ dosE.append(fromH(nrs[0]))
+ elif len(nrs) != 0:
+ raise Exception("Found more than two values in dos file %s" % dosFile)
+ backend.addArrayValues("dos_values", np.asarray(dosV))
+ backend.addArrayValues("dos_energies", np.asarray(dosE))
+ backend.closeSection("section_dos", dosGIndex)
def onClose_section_system(self, backend, gIndex, section):
backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True]))
diff --git a/src/test/scala/eu/nomad_lab/parsers/ElkParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/ElkParserSpec.scala
index d3b71971e6cee4d3dec40c998138b2e168e1d55b..4ae21a15e3f8657f84dd2416aa98dfa04cb421e0 100644
--- a/src/test/scala/eu/nomad_lab/parsers/ElkParserSpec.scala
+++ b/src/test/scala/eu/nomad_lab/parsers/ElkParserSpec.scala
@@ -4,11 +4,17 @@ import org.specs2.mutable.Specification
object ElkTests extends Specification {
"ElkParserTest" >> {
- "test with json-events" >> {
- ParserRun.parse(ElkParser, "parsers/elk/test/examples/ok/ok.scf", "json-events") must_== ParseResult.ParseSuccess
+ "test with json-events GaAs" >> {
+ ParserRun.parse(ElkParser, "parsers/elk/test/examples/GaAs/INFO.OUT", "json-events") must_== ParseResult.ParseSuccess
}
- "test with json" >> {
- ParserRun.parse(ElkParser, "parsers/elk/test/examples/ok/ok.scf", "json") must_== ParseResult.ParseSuccess
+ "test with json GaAs" >> {
+ ParserRun.parse(ElkParser, "parsers/elk/test/examples/GaAs/INFO.OUT", "json") must_== ParseResult.ParseSuccess
+ }
+ "test with json-events Al" >> {
+ ParserRun.parse(ElkParser, "parsers/elk/test/examples/Al/INFO.OUT", "json-events") must_== ParseResult.ParseSuccess
+ }
+ "test with json Al" >> {
+ ParserRun.parse(ElkParser, "parsers/elk/test/examples/Al/INFO.OUT", "json") must_== ParseResult.ParseSuccess
}
}
}
diff --git a/test/examples/Al/DTOTENERGY.OUT b/test/examples/Al/DTOTENERGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..310d85c2278b24889f6abd217fc007e36c1becc7
--- /dev/null
+++ b/test/examples/Al/DTOTENERGY.OUT
@@ -0,0 +1,17 @@
+ 0.1198769544E-02
+ 0.2799643479E-02
+ 0.1175652643E-01
+ 0.2392171444E-01
+ 0.3584530053E-01
+ 0.4335915746E-01
+ 0.4394082265E-01
+ 0.3804421405E-01
+ 0.2847828394E-01
+ 0.1859043836E-01
+ 0.1066293543E-01
+ 0.5410512229E-02
+ 0.2441357323E-02
+ 0.9817180543E-03
+ 0.3518649715E-03
+ 0.1126689946E-03
+ 0.3257301847E-04
diff --git a/test/examples/Al/EFERMI.OUT b/test/examples/Al/EFERMI.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..80b53d7533b8fcaae5e088dfac52fa55482eba08
--- /dev/null
+++ b/test/examples/Al/EFERMI.OUT
@@ -0,0 +1 @@
+ 0.2674453034
diff --git a/test/examples/Al/EIGVAL.OUT b/test/examples/Al/EIGVAL.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..f24f5a5d85e200945492522b90af54c6b5260951
--- /dev/null
+++ b/test/examples/Al/EIGVAL.OUT
@@ -0,0 +1,132 @@
+ 10 : nkpt
+ 9 : nstsv
+
+ 1 0.1250000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122364679 2.000000000
+ 2 -2.122259438 2.000000000
+ 3 -2.122259438 2.000000000
+ 4 -0.1286748619 2.000000000
+ 5 0.5745589210 0.000000000
+ 6 0.7051658566 0.000000000
+ 7 0.7051658566 0.000000000
+ 8 0.8151136384 0.000000000
+ 9 0.8605767411 0.000000000
+
+
+ 2 0.3750000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122741574 2.000000000
+ 2 -2.122411847 2.000000000
+ 3 -2.122334851 2.000000000
+ 4 -0.4678368645E-01 2.000000000
+ 5 0.3448210862 0.000000000
+ 6 0.5063335941 0.000000000
+ 7 0.6997894076 0.000000000
+ 8 0.7856802707 0.000000000
+ 9 0.8006252452 0.000000000
+
+
+ 3 0.6250000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122993479 2.000000000
+ 2 -2.122438302 2.000000000
+ 3 -2.122380402 2.000000000
+ 4 0.7353923216E-01 2.000000000
+ 5 0.1525458423 2.000000000
+ 6 0.5441924906 0.000000000
+ 7 0.5896331272 0.000000000
+ 8 0.6650293833 0.000000000
+ 9 0.8356862943 0.000000000
+
+
+ 4 0.8750000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122581428 2.000000000
+ 2 -2.122336125 2.000000000
+ 3 -2.122330979 2.000000000
+ 4 -0.8756585904E-01 2.000000000
+ 5 0.4593570587 0.000000000
+ 6 0.5896431645 0.000000000
+ 7 0.6561578100 0.000000000
+ 8 0.6997691538 0.000000000
+ 9 0.7958323137 0.000000000
+
+
+ 5 0.3750000000 0.3750000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122790135 2.000000000
+ 2 -2.122463957 2.000000000
+ 3 -2.122434744 2.000000000
+ 4 -0.6380235792E-02 2.000000000
+ 5 0.3817063939 0.000000000
+ 6 0.4690786282 0.000000000
+ 7 0.5148235813 0.000000000
+ 8 0.5802200862 0.000000000
+ 9 0.7261290494 0.000000000
+
+
+ 6 0.6250000000 0.3750000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122869897 2.000000000
+ 2 -2.122682147 2.000000000
+ 3 -2.122510464 2.000000000
+ 4 0.1507310056 2.000000000
+ 5 0.2285441300 2.000000000
+ 6 0.3154891470 0.2728059484E-20
+ 7 0.3936611581 0.000000000
+ 8 0.7117965260 0.000000000
+ 9 0.8710552053 0.000000000
+
+
+ 7 0.8750000000 0.3750000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122864752 2.000000000
+ 2 -2.122537526 2.000000000
+ 3 -2.122409389 2.000000000
+ 4 0.3373996622E-01 2.000000000
+ 5 0.2674457264 0.9997884984
+ 6 0.4306935410 0.000000000
+ 7 0.5070639965 0.000000000
+ 8 0.7471363675 0.000000000
+ 9 0.8351001601 0.000000000
+
+
+ 8 0.6250000000 0.6250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122963098 2.000000000
+ 2 -2.122576667 2.000000000
+ 3 -2.122517646 2.000000000
+ 4 0.1117263429 2.000000000
+ 5 0.2759063707 0.4230028254E-03
+ 6 0.3436488571 0.000000000
+ 7 0.4781416554 0.000000000
+ 8 0.5396484561 0.000000000
+ 9 0.6904329374 0.000000000
+
+
+ 9 0.3750000000 0.3750000000 0.3750000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122916936 2.000000000
+ 2 -2.122351729 2.000000000
+ 3 -2.122351729 2.000000000
+ 4 -0.6328542043E-02 2.000000000
+ 5 0.2305217279 2.000000000
+ 6 0.6637824424 0.000000000
+ 7 0.6637824424 0.000000000
+ 8 0.7556756622 0.000000000
+ 9 0.7556756622 0.000000000
+
+
+ 10 0.6250000000 0.3750000000 0.3750000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -2.122892972 2.000000000
+ 2 -2.122646630 2.000000000
+ 3 -2.122429945 2.000000000
+ 4 0.1129446001 2.000000000
+ 5 0.1900341612 2.000000000
+ 6 0.3547527304 0.000000000
+ 7 0.5520317928 0.000000000
+ 8 0.6304422575 0.000000000
+ 9 0.9658781777 0.000000000
+
diff --git a/test/examples/Al/EQATOMS.OUT b/test/examples/Al/EQATOMS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..11ba34a160f5867274cc8bd97b04a3fb9a359aa2
--- /dev/null
+++ b/test/examples/Al/EQATOMS.OUT
@@ -0,0 +1,4 @@
+
+Species : 1 (Al)
+ atom 1 is equivalent to atom(s)
+ 1
diff --git a/test/examples/Al/EVALCORE.OUT b/test/examples/Al/EVALCORE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..d94c13453652d4f2a99466edf270f32401ed9ae4
--- /dev/null
+++ b/test/examples/Al/EVALCORE.OUT
@@ -0,0 +1,4 @@
+
+Species : 1 (Al), atom : 1
+ n = 1, l = 0, k = 1 : -54.83607356
+ n = 2, l = 0, k = 1 : -3.511752279
diff --git a/test/examples/Al/EVALFV.OUT b/test/examples/Al/EVALFV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..416928ea8c6e1b7913dab90cb54b4e293aafc422
Binary files /dev/null and b/test/examples/Al/EVALFV.OUT differ
diff --git a/test/examples/Al/EVALSV.OUT b/test/examples/Al/EVALSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..33f8331fbdd347c31b76185b3b572cdd29ffb7b5
Binary files /dev/null and b/test/examples/Al/EVALSV.OUT differ
diff --git a/test/examples/Al/EVECFV.OUT b/test/examples/Al/EVECFV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..bbbc68a4e2df85ed606a5e90fd2f76b17c967a75
Binary files /dev/null and b/test/examples/Al/EVECFV.OUT differ
diff --git a/test/examples/Al/EVECSV.OUT b/test/examples/Al/EVECSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..395e14121060d34073da26878a465b81c663c64f
Binary files /dev/null and b/test/examples/Al/EVECSV.OUT differ
diff --git a/test/examples/Al/FERMIDOS.OUT b/test/examples/Al/FERMIDOS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..deb6f2e4cda2c1b106349c00986a9b9b6201c8a4
--- /dev/null
+++ b/test/examples/Al/FERMIDOS.OUT
@@ -0,0 +1,19 @@
+ 93.79381046
+ 93.79313701
+ 93.79231979
+ 93.79151253
+ 93.79083328
+ 93.79033045
+ 93.78999830
+ 93.78980281
+ 93.78970213
+ 93.78965849
+ 93.78964396
+ 93.78964136
+ 93.78964213
+ 93.78964311
+ 93.78964363
+ 93.78964384
+ 93.78964390
+ 93.78964393
+ 93.78964393
diff --git a/test/examples/Al/GAP.OUT b/test/examples/Al/GAP.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..1a51cd75f5291f0aaf574e191a06845abc6fb9c4
--- /dev/null
+++ b/test/examples/Al/GAP.OUT
@@ -0,0 +1,19 @@
+ 0.367907732220E-01
+ 0.368044960624E-01
+ 0.368228800917E-01
+ 0.368434558093E-01
+ 0.368638235136E-01
+ 0.368819830650E-01
+ 0.368966956680E-01
+ 0.369075704624E-01
+ 0.369149057106E-01
+ 0.369194078453E-01
+ 0.369219071736E-01
+ 0.369231504502E-01
+ 0.369236975143E-01
+ 0.369239069369E-01
+ 0.369239752487E-01
+ 0.369239937401E-01
+ 0.369239977553E-01
+ 0.369239984296E-01
+ 0.369239985193E-01
diff --git a/test/examples/Al/GEOMETRY.OUT b/test/examples/Al/GEOMETRY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..fc65b10898434b2673f818b548681c71674aabcb
--- /dev/null
+++ b/test/examples/Al/GEOMETRY.OUT
@@ -0,0 +1,23 @@
+
+scale
+ 1.0
+
+scale1
+ 1.0
+
+scale2
+ 1.0
+
+scale3
+ 1.0
+
+avec
+ 3.826700000 3.826700000 0.000000000
+ 3.826700000 0.000000000 3.826700000
+ 0.000000000 3.826700000 3.826700000
+
+atoms
+ 1 : nspecies
+'Al.in' : spfname
+ 1 : natoms; atpos, bfcmt below
+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
diff --git a/test/examples/Al/IADIST.OUT b/test/examples/Al/IADIST.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..cdff1618d2c1187f83a4b5b9c295bb9b073fa8b1
--- /dev/null
+++ b/test/examples/Al/IADIST.OUT
@@ -0,0 +1,3 @@
+
+Distance between is = 1 (Al), ia = 1 and
+ is = 1 (Al), ia = 1 : 0.000000000
diff --git a/test/examples/Al/INFO.OUT b/test/examples/Al/INFO.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..2494bd2df6cda93497042b6ff4500fa383f959c0
--- /dev/null
+++ b/test/examples/Al/INFO.OUT
@@ -0,0 +1,992 @@
++----------------------------+
+| Elk version 4.0.15 started |
++----------------------------+
+
+Date (YYYY-MM-DD) : 2016-08-03
+Time (hh:mm:ss) : 10:33:05
+
+Notes :
+ Simple calculation of the ground state of aluminium. Must check convergence
+ with respect to k-point set later.
+ Run by H. Golightly
+
+All units are atomic (Hartree, Bohr, etc.)
+
++-------------------------------------------------+
+| Ground-state run starting from atomic densities |
++-------------------------------------------------+
+
+Lattice vectors :
+ 3.826700000 3.826700000 0.000000000
+ 3.826700000 0.000000000 3.826700000
+ 0.000000000 3.826700000 3.826700000
+
+Reciprocal lattice vectors :
+ 0.8209665387 0.8209665387 -0.8209665387
+ 0.8209665387 -0.8209665387 0.8209665387
+ -0.8209665387 0.8209665387 0.8209665387
+
+Unit cell volume : 112.0735800
+Brillouin zone volume : 2.213280003
+
+Species : 1 (Al)
+ parameters loaded from : Al.in
+ name : aluminium
+ nuclear charge : -13.00000000
+ electronic charge : 13.00000000
+ atomic mass : 49184.33492
+ muffin-tin radius : 2.200000000
+ number of radial points in muffin-tin : 397
+ number on inner part of muffin-tin : 273
+ atomic positions (lattice), magnetic fields (Cartesian) :
+ 1 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+
+Total number of atoms per unit cell : 1
+
+Spin treatment :
+ spin-unpolarised
+
+Number of Bravais lattice symmetries : 48
+Number of crystal symmetries : 48
+Crystal has inversion symmetry
+Real symmetric eigensolver will be used
+
+k-point grid : 4 4 4
+k-point offset : 0.5000000000 0.5000000000 0.5000000000
+k-point set is reduced with full crystal symmetry group
+Total number of k-points : 10
+
+Muffin-tin radius times maximum |G+k| : 7.000000000
+ using average radius
+Maximum |G+k| for APW functions : 3.181818182
+Maximum (1/2)|G+k|^2 : 5.061983471
+Maximum |G| for potential and density : 12.00000000
+Constant for pseudocharge density : 7
+Radial integration step length : 4
+
+G-vector grid sizes : 24 24 24
+Number of G-vectors : 3287
+
+Maximum angular momentum used for
+ APW functions : 8
+ H and O matrix elements outer loop : 7
+ outer part of muffin-tin : 7
+ inner part of muffin-tin : 3
+
+Total nuclear charge : -13.00000000
+Total core charge : 4.000000000
+Total valence charge : 9.000000000
+Total excess charge : 0.000000000
+Total electronic charge : 13.00000000
+
+Effective Wigner radius, r_s : 1.272009713
+
+Number of empty states : 4
+Total number of valence states : 9
+Total number of core states : 4
+
+Total number of local-orbitals : 7
+
+Exchange-correlation functional : 3 0 0
+ Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992)
+ Local density approximation (LDA)
+
+Smearing type : 3
+ Fermi-Dirac
+Smearing width : 0.1000000000E-02
+Effective electronic temperature (K) : 315.7750425
+
+Mixing type : 1
+ Adaptive linear mixing
+
+Density and potential initialised from atomic data
+
++------------------------------+
+| Self-consistent loop started |
++------------------------------+
+
++--------------------+
+| Loop number : 1 |
++--------------------+
+
+Energies :
+ Fermi : 0.215413493034
+ sum of eigenvalues : -129.458254279
+ electron kinetic : 241.701644717
+ core electron kinetic : 179.611645457
+ Coulomb : -466.138141516
+ Coulomb potential : -347.809442717
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -499.900724288
+ Hartree : 76.0456407855
+ Madelung : -292.233420158
+ xc potential : -23.3504562794
+ exchange : -16.6911650609
+ correlation : -0.988204423318
+ electron entropic : -0.260340444522E-03
+ total energy : -242.116126624
+
+Density of states at Fermi energy : 93.79381046
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3679077322E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8695883208E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.787254820
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.21274518 ( 0.5217320705E-03)
+ total in muffin-tins : 11.21274518
+ total calculated charge : 12.99035933
+ total charge : 13.00000000
+ error : 0.9640672526E-02
+
+Time (CPU seconds) : 0.39
+
++--------------------+
+| Loop number : 2 |
++--------------------+
+
+Energies :
+ Fermi : 0.220533363087
+ sum of eigenvalues : -129.438329032
+ electron kinetic : 241.733476828
+ core electron kinetic : 179.617408085
+ Coulomb : -466.168724793
+ Coulomb potential : -347.818104100
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -499.953229457
+ Hartree : 76.0675626783
+ Madelung : -292.259672742
+ xc potential : -23.3537017594
+ exchange : -16.6935508140
+ correlation : -0.988266279303
+ electron entropic : -0.260334804942E-03
+ total energy : -242.117325393
+
+Density of states at Fermi energy : 93.79313701
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3680449606E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8695520291E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.785934033
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.21406597 ( 0.5185852206E-03)
+ total in muffin-tins : 11.21406597
+ total calculated charge : 12.99036070
+ total charge : 13.00000000
+ error : 0.9639295173E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1498680606 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1198769544E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.47
+
++--------------------+
+| Loop number : 3 |
++--------------------+
+
+Energies :
+ Fermi : 0.227461996191
+ sum of eigenvalues : -129.408444359
+ electron kinetic : 241.777914729
+ core electron kinetic : 179.623945696
+ Coulomb : -466.206976186
+ Coulomb potential : -347.828563939
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.019272406
+ Hartree : 76.0953542335
+ Madelung : -292.292694217
+ xc potential : -23.3577951488
+ exchange : -16.6965594216
+ correlation : -0.988344850478
+ electron entropic : -0.260327947344E-03
+ total energy : -242.114226057
+
+Density of states at Fermi energy : 93.79231979
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3682288009E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8695035160E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.784199860
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.21580014 ( 0.5145179352E-03)
+ total in muffin-tins : 11.21580014
+ total calculated charge : 12.99036341
+ total charge : 13.00000000
+ error : 0.9636590521E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1274020150 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.2799643479E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.57
+
++--------------------+
+| Loop number : 4 |
++--------------------+
+
+Energies :
+ Fermi : 0.235343100742
+ sum of eigenvalues : -129.369866489
+ electron kinetic : 241.830537299
+ core electron kinetic : 179.629828165
+ Coulomb : -466.245397261
+ Coulomb potential : -347.838438974
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.086239520
+ Hartree : 76.1239002733
+ Madelung : -292.326177774
+ xc potential : -23.3619648139
+ exchange : -16.6996233655
+ correlation : -0.988425792769
+ electron entropic : -0.260321157853E-03
+ total energy : -242.103169442
+
+Density of states at Fermi energy : 93.79151253
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3684345581E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694537864E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.782320973
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.21767903 ( 0.5101984586E-03)
+ total in muffin-tins : 11.21767903
+ total calculated charge : 12.99036786
+ total charge : 13.00000000
+ error : 0.9632136640E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1019800730 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1175652643E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.66
+
++--------------------+
+| Loop number : 5 |
++--------------------+
+
+Energies :
+ Fermi : 0.243262785694
+ sum of eigenvalues : -129.325201151
+ electron kinetic : 241.886467846
+ core electron kinetic : 179.634598851
+ Coulomb : -466.277670476
+ Coulomb potential : -347.846158160
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.143066764
+ Hartree : 76.1484543019
+ Madelung : -292.354591396
+ xc potential : -23.3655108366
+ exchange : -16.7022280784
+ correlation : -0.988495834769
+ electron entropic : -0.260315432869E-03
+ total energy : -242.082186859
+
+Density of states at Fermi energy : 93.79083328
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3686382351E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694136537E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.780559669
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.21944033 ( 0.5062331018E-03)
+ total in muffin-tins : 11.21944033
+ total calculated charge : 12.99037422
+ total charge : 13.00000000
+ error : 0.9625779616E-02
+
+RMS change in Kohn-Sham potential (target) : 0.7658690802E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.2392171444E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.75
+
++--------------------+
+| Loop number : 6 |
++--------------------+
+
+Energies :
+ Fermi : 0.250433003052
+ sum of eigenvalues : -129.278218804
+ electron kinetic : 241.940457286
+ core electron kinetic : 179.638306129
+ Coulomb : -466.299902224
+ Coulomb potential : -347.850656294
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.183032125
+ Hartree : 76.1661879155
+ Madelung : -292.374574076
+ xc potential : -23.3680197952
+ exchange : -16.7040697111
+ correlation : -0.988547026652
+ electron entropic : -0.260311187604E-03
+ total energy : -242.052321987
+
+Density of states at Fermi energy : 93.79033045
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3688198307E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8693915259E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.779105233
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22089477 ( 0.5030235057E-03)
+ total in muffin-tins : 11.22089477
+ total calculated charge : 12.99038200
+ total charge : 13.00000000
+ error : 0.9617999762E-02
+
+RMS change in Kohn-Sham potential (target) : 0.5374104026E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3584530053E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.84
+
++--------------------+
+| Loop number : 7 |
++--------------------+
+
+Energies :
+ Fermi : 0.256327953199
+ sum of eigenvalues : -129.233592122
+ electron kinetic : 241.987810094
+ core electron kinetic : 179.641276158
+ Coulomb : -466.311772689
+ Coulomb potential : -347.851945403
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.205483947
+ Hartree : 76.1767692721
+ Madelung : -292.385799987
+ xc potential : -23.3694568132
+ exchange : -16.7051229493
+ correlation : -0.988578302001
+ electron entropic : -0.260308379960E-03
+ total energy : -242.017924155
+
+Density of states at Fermi energy : 93.78999830
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3689669567E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8693886753E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.778038149
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22196185 ( 0.5007057386E-03)
+ total in muffin-tins : 11.22196185
+ total calculated charge : 12.99039016
+ total charge : 13.00000000
+ error : 0.9609837378E-02
+
+RMS change in Kohn-Sham potential (target) : 0.3506275469E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.4335915746E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 0.94
+
++--------------------+
+| Loop number : 8 |
++--------------------+
+
+Energies :
+ Fermi : 0.260737951022
+ sum of eigenvalues : -129.195645050
+ electron kinetic : 242.025442370
+ core electron kinetic : 179.643825162
+ Coulomb : -466.315837562
+ Coulomb potential : -347.851013207
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.214545891
+ Hartree : 76.1817663420
+ Madelung : -292.390330959
+ xc potential : -23.3700742143
+ exchange : -16.7055737771
+ correlation : -0.988593845529
+ electron entropic : -0.260306726224E-03
+ total energy : -241.984823121
+
+Density of states at Fermi energy : 93.78980281
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3690757046E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8693993451E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.777338919
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22266108 ( 0.4991973807E-03)
+ total in muffin-tins : 11.22266108
+ total calculated charge : 12.99039752
+ total charge : 13.00000000
+ error : 0.9602478257E-02
+
+RMS change in Kohn-Sham potential (target) : 0.2114504095E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.4394082265E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.03
+
++--------------------+
+| Loop number : 9 |
++--------------------+
+
+Energies :
+ Fermi : 0.263735621085
+ sum of eigenvalues : -129.166960757
+ electron kinetic : 242.052408382
+ core electron kinetic : 179.646039257
+ Coulomb : -466.315632908
+ Coulomb potential : -347.849147693
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.216002095
+ Hartree : 76.1834272011
+ Madelung : -292.391059062
+ xc potential : -23.3702214458
+ exchange : -16.7056795123
+ correlation : -0.988599768890
+ electron entropic : -0.260305874084E-03
+ total energy : -241.957764113
+
+Density of states at Fermi energy : 93.78970213
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3691490571E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694150917E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776928011
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22307199 ( 0.4983024910E-03)
+ total in muffin-tins : 11.22307199
+ total calculated charge : 12.99040323
+ total charge : 13.00000000
+ error : 0.9596767528E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1170351762E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3804421405E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.12
+
++--------------------+
+| Loop number : 10 |
++--------------------+
+
+Energies :
+ Fermi : 0.265579911211
+ sum of eigenvalues : -129.147784360
+ electron kinetic : 242.069734152
+ core electron kinetic : 179.647828451
+ Coulomb : -466.314020069
+ Coulomb potential : -347.847335602
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.214588508
+ Hartree : 76.1836264531
+ Madelung : -292.390352268
+ xc potential : -23.3701829102
+ exchange : -16.7056494252
+ correlation : -0.988601234660
+ electron entropic : -0.260305504718E-03
+ total energy : -241.938796882
+
+Density of states at Fermi energy : 93.78965849
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3691940785E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694293801E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776710844
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22328916 ( 0.4978125167E-03)
+ total in muffin-tins : 11.22328916
+ total calculated charge : 12.99040705
+ total charge : 13.00000000
+ error : 0.9592951561E-02
+
+RMS change in Kohn-Sham potential (target) : 0.5895713568E-02 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.2847828394E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.21
+
++--------------------+
+| Loop number : 11 |
++--------------------+
+
+Energies :
+ Fermi : 0.266600835897
+ sum of eigenvalues : -129.136484966
+ electron kinetic : 242.079659217
+ core electron kinetic : 179.649103915
+ Coulomb : -466.312525435
+ Coulomb potential : -347.846029477
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.212905366
+ Hartree : 76.1834379447
+ Madelung : -292.389510697
+ xc potential : -23.3701147065
+ exchange : -16.7055982216
+ correlation : -0.988601270089
+ electron entropic : -0.260305381738E-03
+ total energy : -241.927326015
+
+Density of states at Fermi energy : 93.78964396
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692190717E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694394044E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776607767
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22339223 ( 0.4975629894E-03)
+ total in muffin-tins : 11.22339223
+ total calculated charge : 12.99040924
+ total charge : 13.00000000
+ error : 0.9590756673E-02
+
+RMS change in Kohn-Sham potential (target) : 0.2676748551E-02 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1859043836E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.30
+
++--------------------+
+| Loop number : 12 |
++--------------------+
+
+Energies :
+ Fermi : 0.267105249827
+ sum of eigenvalues : -129.130630265
+ electron kinetic : 242.084698168
+ core electron kinetic : 179.649888291
+ Coulomb : -466.311583666
+ Coulomb potential : -347.845259801
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.211791504
+ Hartree : 76.1832658518
+ Madelung : -292.388953766
+ xc potential : -23.3700686322
+ exchange : -16.7055637926
+ correlation : -0.988601093205
+ electron entropic : -0.260305359678E-03
+ total energy : -241.921310689
+
+Density of states at Fermi energy : 93.78964136
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692315045E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694452531E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776564303
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22343570 ( 0.4974453523E-03)
+ total in muffin-tins : 11.22343570
+ total calculated charge : 12.99041033
+ total charge : 13.00000000
+ error : 0.9589670219E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1082598809E-02 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1066293543E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.39
+
++--------------------+
+| Loop number : 13 |
++--------------------+
+
+Energies :
+ Fermi : 0.267325344349
+ sum of eigenvalues : -129.127970001
+ electron kinetic : 242.086948466
+ core electron kinetic : 179.650301430
+ Coulomb : -466.311106098
+ Coulomb potential : -347.844872347
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.211223822
+ Hartree : 76.1831757377
+ Madelung : -292.388669925
+ xc potential : -23.3700461208
+ exchange : -16.7055469886
+ correlation : -0.988600985083
+ electron entropic : -0.260305366202E-03
+ total energy : -241.918565911
+
+Density of states at Fermi energy : 93.78964213
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692369751E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694481952E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776548436
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345156 ( 0.4973953083E-03)
+ total in muffin-tins : 11.22345156
+ total calculated charge : 12.99041079
+ total charge : 13.00000000
+ error : 0.9589208341E-02
+
+RMS change in Kohn-Sham potential (target) : 0.3845109757E-03 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.5410512229E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.48
+
++--------------------+
+| Loop number : 14 |
++--------------------+
+
+Energies :
+ Fermi : 0.267408969961
+ sum of eigenvalues : -129.126916577
+ electron kinetic : 242.087822376
+ core electron kinetic : 179.650486917
+ Coulomb : -466.310898141
+ Coulomb potential : -347.844701965
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210978288
+ Hartree : 76.1831381614
+ Madelung : -292.388547158
+ xc potential : -23.3700369875
+ exchange : -16.7055401723
+ correlation : -0.988600939657
+ electron entropic : -0.260305374467E-03
+ total energy : -241.917477182
+
+Density of states at Fermi energy : 93.78964311
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692390694E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694494876E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776543643
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345636 ( 0.4973765256E-03)
+ total in muffin-tins : 11.22345636
+ total calculated charge : 12.99041096
+ total charge : 13.00000000
+ error : 0.9589040414E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1177645087E-03 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.2441357323E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.58
+
++--------------------+
+| Loop number : 15 |
++--------------------+
+
+Energies :
+ Fermi : 0.267436112180
+ sum of eigenvalues : -129.126558016
+ electron kinetic : 242.088112056
+ core electron kinetic : 179.650557012
+ Coulomb : -466.310818879
+ Coulomb potential : -347.844636328
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210885402
+ Hartree : 76.1831245370
+ Madelung : -292.388500715
+ xc potential : -23.3700337436
+ exchange : -16.7055377519
+ correlation : -0.988600922903
+ electron entropic : -0.260305378927E-03
+ total energy : -241.917105803
+
+Density of states at Fermi energy : 93.78964363
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692397525E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694499768E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776542531
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345747 ( 0.4973705460E-03)
+ total in muffin-tins : 11.22345747
+ total calculated charge : 12.99041101
+ total charge : 13.00000000
+ error : 0.9588989295E-02
+
+RMS change in Kohn-Sham potential (target) : 0.3036376550E-04 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.9817180543E-03 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.67
+
++--------------------+
+| Loop number : 16 |
++--------------------+
+
+Energies :
+ Fermi : 0.267443437990
+ sum of eigenvalues : -129.126455642
+ electron kinetic : 242.088191638
+ core electron kinetic : 179.650578706
+ Coulomb : -466.310792776
+ Coulomb potential : -347.844614536
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210854989
+ Hartree : 76.1831202260
+ Madelung : -292.388485508
+ xc potential : -23.3700327438
+ exchange : -16.7055370061
+ correlation : -0.988600917455
+ electron entropic : -0.260305380648E-03
+ total energy : -241.916999367
+
+Density of states at Fermi energy : 93.78964384
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692399374E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694501295E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776542363
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345764 ( 0.4973689179E-03)
+ total in muffin-tins : 11.22345764
+ total calculated charge : 12.99041102
+ total charge : 13.00000000
+ error : 0.9588976663E-02
+
+RMS change in Kohn-Sham potential (target) : 0.6391586028E-05 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3518649715E-03 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.76
+
++--------------------+
+| Loop number : 17 |
++--------------------+
+
+Energies :
+ Fermi : 0.267445019100
+ sum of eigenvalues : -129.126431989
+ electron kinetic : 242.088208927
+ core electron kinetic : 179.650583941
+ Coulomb : -466.310785562
+ Coulomb potential : -347.844608437
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210846659
+ Hartree : 76.1831191110
+ Madelung : -292.388481343
+ xc potential : -23.3700324786
+ exchange : -16.7055368084
+ correlation : -0.988600915877
+ electron entropic : -0.260305381211E-03
+ total energy : -241.916974665
+
+Density of states at Fermi energy : 93.78964390
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692399776E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694501655E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776542358
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345764 ( 0.4973686452E-03)
+ total in muffin-tins : 11.22345764
+ total calculated charge : 12.99041103
+ total charge : 13.00000000
+ error : 0.9588974360E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1081295156E-05 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1126689946E-03 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 1.86
+
++--------------------+
+| Loop number : 18 |
++--------------------+
+
+Energies :
+ Fermi : 0.267445275570
+ sum of eigenvalues : -129.126427826
+ electron kinetic : 242.088211658
+ core electron kinetic : 179.650584835
+ Coulomb : -466.310783930
+ Coulomb potential : -347.844607063
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210844770
+ Hartree : 76.1831188537
+ Madelung : -292.388480399
+ xc potential : -23.3700324219
+ exchange : -16.7055367661
+ correlation : -0.988600915517
+ electron entropic : -0.260305381403E-03
+ total energy : -241.916970259
+
+Density of states at Fermi energy : 93.78964393
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692399843E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694501701E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776542362
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345764 ( 0.4973684917E-03)
+ total in muffin-tins : 11.22345764
+ total calculated charge : 12.99041103
+ total charge : 13.00000000
+ error : 0.9588973969E-02
+
+RMS change in Kohn-Sham potential (target) : 0.1979730763E-06 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3257301847E-04 ( 0.1000000000E-03)
+
+Convergence targets achieved
+
+Time (CPU seconds) : 1.94
+
++--------------------+
+| Loop number : 19 |
++--------------------+
+
+Energies :
+ Fermi : 0.267445303377
+ sum of eigenvalues : -129.126427348
+ electron kinetic : 242.088211932
+ core electron kinetic : 179.650584913
+ Coulomb : -466.310783732
+ Coulomb potential : -347.844606860
+ nuclear-nuclear : -42.2830580138
+ electron-nuclear : -500.210844576
+ Hartree : 76.1831188582
+ Madelung : -292.388480302
+ xc potential : -23.3700324195
+ exchange : -16.7055367643
+ correlation : -0.988600915564
+ electron entropic : -0.260305381475E-03
+ total energy : -241.916969785
+
+Density of states at Fermi energy : 93.78964393
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.3692399852E-01
+ from k-point 9 to k-point 7
+Estimated direct band gap : 0.8694501693E-01
+ at k-point 6
+
+Charges :
+ core : 4.000000000
+ valence : 9.000000000
+ interstitial : 1.776542363
+ muffin-tins (core leakage)
+ species : 1 (Al)
+ atom 1 : 11.22345764 ( 0.4973685276E-03)
+ total in muffin-tins : 11.22345764
+ total calculated charge : 12.99041103
+ total charge : 13.00000000
+ error : 0.9588974028E-02
+
++------------------------------+
+| Self-consistent loop stopped |
++------------------------------+
+
+Wrote STATE.OUT
+
+Timings (CPU seconds) :
+ initialisation : 0.27
+ Hamiltonian and overlap matrix set up : 0.37
+ first-variational eigenvalue equation : 0.15
+ charge density calculation : 0.69
+ potential calculation : 0.56
+ total : 2.03
+
++----------------------------+
+| Elk version 4.0.15 stopped |
++----------------------------+
diff --git a/test/examples/Al/INFO.OUT.annotate b/test/examples/Al/INFO.OUT.annotate
new file mode 100644
index 0000000000000000000000000000000000000000..6768635618002d1074f59b71e07938f17a7568e9
--- /dev/null
+++ b/test/examples/Al/INFO.OUT.annotate
@@ -0,0 +1,993 @@
+# this file contains ANSI colors; use 'less -R' to view it
+ parser_elk.py:0161 root matcher no|+----------------------------+
+ parser_elk.py:0161 header p_start|[7m| Elk version [31m4.0.15[39;49m started [27m|[0m
+ parser_elk.py:0161 header no|+----------------------------+
+ parser_elk.py:0161 header no|
+ parser_elk.py:0161 header no|Date (YYYY-MM-DD) : 2016-08-03
+ parser_elk.py:0161 header no|Time (hh:mm:ss) : 10:33:05
+ parser_elk.py:0161 header no|
+ parser_elk.py:0161 header no|Notes :
+ parser_elk.py:0161 header no| Simple calculation of the ground state of aluminium. Must check convergence
+ parser_elk.py:0161 header no| with respect to k-point set later.
+ parser_elk.py:0161 header no| Run by H. Golightly
+ parser_elk.py:0161 header no|
+ parser_elk.py:0161 header no|All units are atomic (Hartree, Bohr, etc.)
+ parser_elk.py:0161 header no|
+ parser_elk.py:0161 header no|+-------------------------------------------------+
+ parser_elk.py:0103 input start|[7m| Ground-state run starting from atomic densities |
+[27m parser_elk.py:0103 input no|+-------------------------------------------------+
+ parser_elk.py:0103 input no|
+ parser_elk.py:0063 UNNAMED p_start|[7mLattice vectors :[27m[0m
+ parser_elk.py:0063 UNNAMED p_start|[7m [31m3.826700000[39;49m [31m3.826700000[39;49m [31m0.000000000[39;49m[27m [0m
+ parser_elk.py:0063 UNNAMED p_start|[7m [31m3.826700000[39;49m [31m0.000000000[39;49m [31m3.826700000[39;49m[27m [0m
+ parser_elk.py:0063 UNNAMED p_start|[7m [31m0.000000000[39;49m [31m3.826700000[39;49m [31m3.826700000[39;49m[27m [0m
+ parser_elk.py:0063 UNNAMED no|
+ parser_elk.py:0069 UNNAMED p_start|[7mReciprocal lattice vectors :[27m[0m
+ parser_elk.py:0069 UNNAMED p_start|[7m [31m0.8209665387[39;49m [31m0.8209665387[39;49m [31m-0.8209665387[39;49m[27m [0m
+ parser_elk.py:0069 UNNAMED p_start|[7m [31m0.8209665387[39;49m [31m-0.8209665387[39;49m [31m0.8209665387[39;49m[27m [0m
+ parser_elk.py:0069 UNNAMED p_start|[7m [31m-0.8209665387[39;49m [31m0.8209665387[39;49m [31m0.8209665387[39;49m[27m [0m
+ parser_elk.py:0069 UNNAMED no|
+ parser_elk.py:0071 UNNAMED p_start|[7mUnit cell volume : [31m112.0735800[39;49m[27m [0m
+ parser_elk.py:0072 UNNAMED p_start|[7mBrillouin zone volume : [31m2.213280003[39;49m[27m [0m
+ parser_elk.py:0072 UNNAMED no|
+ parser_elk.py:0079 UNNAMED p_start|[7mSpecies : 1 ([31mAl[39;49m)[27m[0m
+ parser_elk.py:0079 UNNAMED no| parameters loaded from : Al.in
+ parser_elk.py:0079 UNNAMED no| name : aluminium
+ parser_elk.py:0079 UNNAMED no| nuclear charge : -13.00000000
+ parser_elk.py:0079 UNNAMED no| electronic charge : 13.00000000
+ parser_elk.py:0079 UNNAMED no| atomic mass : 49184.33492
+ parser_elk.py:0075 UNNAMED p_start|[7m muffin-tin radius : [31m2.200000000[39;49m[27m [0m
+ parser_elk.py:0076 UNNAMED p_start|[7m number of radial points in muffin-tin : [31m397[39;49m[27m[0m
+ parser_elk.py:0076 UNNAMED no| number on inner part of muffin-tin : 273
+ parser_elk.py:0079 UNNAMED start|[7m atomic positions (lattice), magnetic fields (Cartesian) :
+[27m parser_elk.py:0079 UNNAMED p_start|[7m [31m1[39;49m : [31m0.00000000[39;49m [31m0.00000000[39;49m [31m0.00000000[39;49m[27m 0.00000000 0.00000000 0.00000000[0m
+ parser_elk.py:0079 UNNAMED no|
+ parser_elk.py:0079 UNNAMED no|Total number of atoms per unit cell : 1
+ parser_elk.py:0079 UNNAMED no|
+ parser_elk.py:0079 UNNAMED no|Spin treatment :
+ parser_elk.py:0079 UNNAMED no| spin-unpolarised
+ parser_elk.py:0079 UNNAMED no|
+ parser_elk.py:0079 UNNAMED no|Number of Bravais lattice symmetries : 48
+ parser_elk.py:0079 UNNAMED no|Number of crystal symmetries : 48
+ parser_elk.py:0079 UNNAMED no|Crystal has inversion symmetry
+ parser_elk.py:0079 UNNAMED no|Real symmetric eigensolver will be used
+ parser_elk.py:0079 UNNAMED no|
+ parser_elk.py:0082 UNNAMED p_start|[7mk-point grid : [31m4[39;49m [31m4[39;49m [31m4[39;49m[27m[0m
+ parser_elk.py:0083 UNNAMED p_start|[7mk-point offset : [31m0.5000000000[39;49m [31m0.5000000000[39;49m [31m0.5000000000[39;49m[27m [0m
+ parser_elk.py:0083 UNNAMED no|k-point set is reduced with full crystal symmetry group
+ parser_elk.py:0084 UNNAMED p_start|[7mTotal number of k-points : [31m10[39;49m[27m[0m
+ parser_elk.py:0084 UNNAMED no|
+ parser_elk.py:0085 UNNAMED p_start|[7mMuffin-tin radius times maximum |G+k| : [31m7.000000000[39;49m[27m [0m
+ parser_elk.py:0085 UNNAMED no| using average radius
+ parser_elk.py:0086 UNNAMED p_start|[7mMaximum |G+k| for APW functions : [31m3.181818182[39;49m[27m [0m
+ parser_elk.py:0086 UNNAMED no|Maximum (1/2)|G+k|^2 : 5.061983471
+ parser_elk.py:0087 UNNAMED p_start|[7mMaximum |G| for potential and density : [31m12.00000000[39;49m[27m [0m
+ parser_elk.py:0087 UNNAMED no|Constant for pseudocharge density : 7
+ parser_elk.py:0087 UNNAMED no|Radial integration step length : 4
+ parser_elk.py:0087 UNNAMED no|
+ parser_elk.py:0088 UNNAMED p_start|[7mG-vector grid sizes : [31m24[39;49m [31m24[39;49m [31m24[39;49m[27m[0m
+ parser_elk.py:0089 UNNAMED p_start|[7mNumber of G-vectors : [31m3287[39;49m[27m[0m
+ parser_elk.py:0089 UNNAMED no|
+ parser_elk.py:0092 UNNAMED start|[7mMaximum angular momentum used for
+[27m parser_elk.py:0092 UNNAMED p_start|[7m APW functions : [31m8[39;49m[27m[0m
+ parser_elk.py:0092 UNNAMED no| H and O matrix elements outer loop : 7
+ parser_elk.py:0092 UNNAMED no| outer part of muffin-tin : 7
+ parser_elk.py:0092 UNNAMED no| inner part of muffin-tin : 3
+ parser_elk.py:0092 UNNAMED no|
+ parser_elk.py:0094 UNNAMED p_start|[7mTotal nuclear charge : [31m-13.00000000[39;49m[27m [0m
+ parser_elk.py:0095 UNNAMED p_start|[7mTotal core charge : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0096 UNNAMED p_start|[7mTotal valence charge : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0096 UNNAMED no|Total excess charge : 0.000000000
+ parser_elk.py:0097 UNNAMED p_start|[7mTotal electronic charge : [31m13.00000000[39;49m[27m [0m
+ parser_elk.py:0097 UNNAMED no|
+ parser_elk.py:0098 UNNAMED p_start|[7mEffective Wigner radius, r_s : [31m1.272009713[39;49m[27m [0m
+ parser_elk.py:0098 UNNAMED no|
+ parser_elk.py:0099 UNNAMED p_start|[7mNumber of empty states : [31m4[39;49m[27m[0m
+ parser_elk.py:0100 UNNAMED p_start|[7mTotal number of valence states : [31m9[39;49m[27m[0m
+ parser_elk.py:0101 UNNAMED p_start|[7mTotal number of core states : [31m4[39;49m[27m[0m
+ parser_elk.py:0101 UNNAMED no|
+ parser_elk.py:0102 UNNAMED p_start|[7mTotal number of local-orbitals : [31m7[39;49m[27m[0m
+ parser_elk.py:0102 UNNAMED no|
+ parser_elk.py:0102 UNNAMED no|Exchange-correlation functional : 3 0 0
+ parser_elk.py:0102 UNNAMED no| Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992)
+ parser_elk.py:0102 UNNAMED no| Local density approximation (LDA)
+ parser_elk.py:0102 UNNAMED no|
+ parser_elk.py:0102 UNNAMED no|Smearing type : 3
+ parser_elk.py:0102 UNNAMED no| Fermi-Dirac
+ parser_elk.py:0103 UNNAMED p_start|[7mSmearing width : [31m0.1000000000[39;49m[27mE-02[0m
+ parser_elk.py:0103 UNNAMED no|Effective electronic temperature (K) : 315.7750425
+ parser_elk.py:0103 UNNAMED no|
+ parser_elk.py:0103 UNNAMED no|Mixing type : 1
+ parser_elk.py:0103 UNNAMED no| Adaptive linear mixing
+ parser_elk.py:0103 UNNAMED no|
+ parser_elk.py:0103 UNNAMED no|Density and potential initialised from atomic data
+ parser_elk.py:0103 UNNAMED no|
+ parser_elk.py:0103 UNNAMED no|+------------------------------+
+ parser_elk.py:0161 ation iteration p_start|[7m| Self-consistent loop started |[27m[0m
+ parser_elk.py:0161 ation iteration no|+------------------------------+
+ parser_elk.py:0161 ation iteration no|
+ parser_elk.py:0161 ation iteration no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 1 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.215413493034[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.458254279[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.701644717[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.611645457[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.138141516[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.809442717[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-499.900724288[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.0456407855[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.233420158[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3504562794[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6911650609[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988204423318[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260340444522[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.116126624[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79381046[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3679077322[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8695883208[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.787254820[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.21274518 ( 0.5217320705E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21274518
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99035933
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9640672526E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.39
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 2 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.220533363087[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.438329032[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.733476828[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.617408085[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.168724793[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.818104100[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-499.953229457[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.0675626783[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.259672742[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3537017594[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6935508140[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988266279303[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260334804942[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.117325393[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79313701[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3680449606[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8695520291[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.785934033[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.21406597 ( 0.5185852206E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21406597
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99036070
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9639295173E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1498680606 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1198769544E-02 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.47
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 3 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.227461996191[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.408444359[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.777914729[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.623945696[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.206976186[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.828563939[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.019272406[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.0953542335[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.292694217[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3577951488[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6965594216[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988344850478[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260327947344[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.114226057[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79231979[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3682288009[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8695035160[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.784199860[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.21580014 ( 0.5145179352E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21580014
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99036341
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9636590521E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1274020150 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2799643479E-02 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.57
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 4 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.235343100742[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.369866489[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.830537299[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.629828165[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.245397261[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.838438974[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.086239520[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1239002733[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.326177774[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3619648139[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.6996233655[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988425792769[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260321157853[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.103169442[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79151253[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3684345581[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694537864[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.782320973[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.21767903 ( 0.5101984586E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21767903
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99036786
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9632136640E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1019800730 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1175652643E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.66
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 5 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.243262785694[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.325201151[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.886467846[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.634598851[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.277670476[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.846158160[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.143066764[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1484543019[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.354591396[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3655108366[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7022280784[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988495834769[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260315432869[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.082186859[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79083328[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3686382351[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694136537[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.780559669[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.21944033 ( 0.5062331018E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.21944033
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99037422
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9625779616E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.7658690802E-01 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2392171444E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.75
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 6 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.250433003052[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.278218804[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.940457286[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.638306129[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.299902224[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.850656294[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.183032125[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1661879155[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.374574076[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3680197952[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7040697111[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988547026652[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260311187604[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.052321987[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.79033045[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3688198307[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8693915259[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.779105233[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22089477 ( 0.5030235057E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22089477
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99038200
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9617999762E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.5374104026E-01 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3584530053E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.84
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 7 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.256327953199[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.233592122[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m241.987810094[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.641276158[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.311772689[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.851945403[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.205483947[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1767692721[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.385799987[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3694568132[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7051229493[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988578302001[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260308379960[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-242.017924155[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78999830[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3689669567[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8693886753[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.778038149[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22196185 ( 0.5007057386E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22196185
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99039016
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9609837378E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.3506275469E-01 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.4335915746E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 0.94
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 8 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.260737951022[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.195645050[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.025442370[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.643825162[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.315837562[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.851013207[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.214545891[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1817663420[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.390330959[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700742143[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055737771[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988593845529[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260306726224[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.984823121[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78980281[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3690757046[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8693993451[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.777338919[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22266108 ( 0.4991973807E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22266108
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99039752
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9602478257E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2114504095E-01 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.4394082265E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.03
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 9 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.263735621085[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.166960757[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.052408382[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.646039257[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.315632908[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.849147693[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.216002095[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1834272011[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.391059062[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3702214458[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7056795123[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988599768890[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305874084[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.957764113[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78970213[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3691490571[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694150917[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776928011[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22307199 ( 0.4983024910E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22307199
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99040323
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9596767528E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1170351762E-01 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3804421405E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.12
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 10 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.265579911211[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.147784360[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.069734152[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.647828451[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.314020069[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.847335602[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.214588508[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1836264531[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.390352268[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3701829102[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7056494252[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988601234660[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305504718[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.938796882[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78965849[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3691940785[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694293801[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776710844[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22328916 ( 0.4978125167E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22328916
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99040705
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9592951561E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.5895713568E-02 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2847828394E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.21
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 11 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.266600835897[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.136484966[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.079659217[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.649103915[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.312525435[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.846029477[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.212905366[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1834379447[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.389510697[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3701147065[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055982216[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988601270089[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381738[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.927326015[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964396[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692190717[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694394044[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776607767[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22339223 ( 0.4975629894E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22339223
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99040924
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9590756673E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2676748551E-02 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1859043836E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.30
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 12 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267105249827[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.130630265[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.084698168[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.649888291[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.311583666[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.845259801[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.211791504[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1832658518[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388953766[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700686322[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055637926[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988601093205[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305359678[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.921310689[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964136[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692315045[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694452531[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776564303[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22343570 ( 0.4974453523E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22343570
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041033
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9589670219E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1082598809E-02 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1066293543E-01 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.39
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 13 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267325344349[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.127970001[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.086948466[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650301430[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.311106098[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844872347[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.211223822[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831757377[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388669925[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700461208[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055469886[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600985083[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305366202[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.918565911[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964213[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692369751[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694481952[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776548436[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345156 ( 0.4973953083E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345156
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041079
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9589208341E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.3845109757E-03 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.5410512229E-02 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.48
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 14 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267408969961[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126916577[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.087822376[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650486917[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310898141[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844701965[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210978288[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831381614[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388547158[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700369875[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055401723[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600939657[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305374467[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.917477182[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964311[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692390694[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694494876[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776543643[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345636 ( 0.4973765256E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345636
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041096
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9589040414E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1177645087E-03 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.2441357323E-02 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.58
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 15 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267436112180[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126558016[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088112056[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650557012[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310818879[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844636328[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210885402[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831245370[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388500715[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700337436[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055377519[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600922903[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305378927[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.917105803[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964363[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692397525[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694499768[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542531[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345747 ( 0.4973705460E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345747
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041101
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9588989295E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.3036376550E-04 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.9817180543E-03 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.67
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 16 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267443437990[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126455642[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088191638[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650578706[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310792776[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844614536[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210854989[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831202260[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388485508[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700327438[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055370061[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600917455[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305380648[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916999367[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964384[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399374[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501295[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542363[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973689179E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041102
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9588976663E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.6391586028E-05 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3518649715E-03 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.76
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 17 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267445019100[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126431989[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088208927[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650583941[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310785562[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844608437[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210846659[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831191110[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388481343[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700324786[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055368084[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600915877[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381211[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916974665[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964390[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399776[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501655[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542358[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973686452E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041103
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9588974360E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1081295156E-05 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.1126689946E-03 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.86
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 18 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267445275570[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126427826[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088211658[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650584835[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310783930[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844607063[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210844770[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831188537[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388480399[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700324219[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055367661[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600915517[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381403[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916970259[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964393[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399843[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501701[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542362[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973684917E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041103
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9588973969E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1979730763E-06 ( 0.1000000000E-05)
+ parser_elk.py:0135 UNNAMED no|Absolute change in total energy (target) : 0.3257301847E-04 ( 0.1000000000E-03)
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Convergence targets achieved
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Time (CPU seconds) : 1.94
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+--------------------+
+ parser_elk.py:0135 scfi totE p_start|[7m| Loop number :[27m 19 |[0m
+ parser_elk.py:0135 scfi totE no|+--------------------+
+ parser_elk.py:0135 scfi totE no|
+ parser_elk.py:0135 scfi totE no|Energies :
+ parser_elk.py:0115 UNNAMED p_start|[7m Fermi : [31m0.267445303377[39;49m[27m [0m
+ parser_elk.py:0116 UNNAMED p_start|[7m sum of eigenvalues : [31m-129.126427348[39;49m[27m [0m
+ parser_elk.py:0117 UNNAMED p_start|[7m electron kinetic : [31m242.088211932[39;49m[27m [0m
+ parser_elk.py:0118 UNNAMED p_start|[7m core electron kinetic : [31m179.650584913[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m Coulomb : [31m-466.310783732[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m Coulomb potential : [31m-347.844606860[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m nuclear-nuclear : [31m-42.2830580138[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m electron-nuclear : [31m-500.210844576[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Hartree : [31m76.1831188582[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m Madelung : [31m-292.388480302[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m xc potential : [31m-23.3700324195[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m exchange : [31m-16.7055367643[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m correlation : [31m-0.988600915564[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m electron entropic : [31m-0.260305381475[39;49m[27mE-03[0m
+ parser_elk.py:0129 UNNAMED p_start|[7m total energy : [31m-241.916969785[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED no|
+ parser_elk.py:0130 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m93.78964393[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0130 UNNAMED no|
+ parser_elk.py:0131 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.3692399852[39;49m[27mE-01[0m
+ parser_elk.py:0131 UNNAMED no| from k-point 9 to k-point 7
+ parser_elk.py:0132 UNNAMED p_start|[7mEstimated direct band gap : [31m0.8694501693[39;49m[27mE-01[0m
+ parser_elk.py:0132 UNNAMED no| at k-point 6
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0132 UNNAMED no|Charges :
+ parser_elk.py:0133 UNNAMED p_start|[7m core : [31m4.000000000[39;49m[27m [0m
+ parser_elk.py:0134 UNNAMED p_start|[7m valence : [31m9.000000000[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED p_start|[7m interstitial : [31m1.776542363[39;49m[27m [0m
+ parser_elk.py:0135 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0135 UNNAMED no| species : 1 (Al)
+ parser_elk.py:0135 UNNAMED no| atom 1 : 11.22345764 ( 0.4973685276E-03)
+ parser_elk.py:0135 UNNAMED no| total in muffin-tins : 11.22345764
+ parser_elk.py:0135 UNNAMED no| total calculated charge : 12.99041103
+ parser_elk.py:0135 UNNAMED no| total charge : 13.00000000
+ parser_elk.py:0135 UNNAMED no| error : 0.9588974028E-02
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+------------------------------+
+ parser_elk.py:0135 UNNAMED no|| Self-consistent loop stopped |
+ parser_elk.py:0135 UNNAMED no|+------------------------------+
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Wrote STATE.OUT
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Timings (CPU seconds) :
+ parser_elk.py:0135 UNNAMED no| initialisation : 0.27
+ parser_elk.py:0135 UNNAMED no| Hamiltonian and overlap matrix set up : 0.37
+ parser_elk.py:0135 UNNAMED no| first-variational eigenvalue equation : 0.15
+ parser_elk.py:0135 UNNAMED no| charge density calculation : 0.69
+ parser_elk.py:0135 UNNAMED no| potential calculation : 0.56
+ parser_elk.py:0135 UNNAMED no| total : 2.03
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|+----------------------------+
+ parser_elk.py:0135 UNNAMED no|| Elk version 4.0.15 stopped |
+ parser_elk.py:0135 UNNAMED no|+----------------------------+
diff --git a/test/examples/Al/KPOINTS.OUT b/test/examples/Al/KPOINTS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..b71327e74784f4a503689bf769bcb79449bb04f3
--- /dev/null
+++ b/test/examples/Al/KPOINTS.OUT
@@ -0,0 +1,11 @@
+ 10 : nkpt; k-point, vkl, wkpt, nmat below
+ 1 0.1250000000 0.1250000000 0.1250000000 0.3125000000E-01 66
+ 2 0.3750000000 0.1250000000 0.1250000000 0.9375000000E-01 68
+ 3 0.6250000000 0.1250000000 0.1250000000 0.9375000000E-01 68
+ 4 0.8750000000 0.1250000000 0.1250000000 0.9375000000E-01 67
+ 5 0.3750000000 0.3750000000 0.1250000000 0.9375000000E-01 67
+ 6 0.6250000000 0.3750000000 0.1250000000 0.1875000000 67
+ 7 0.8750000000 0.3750000000 0.1250000000 0.1875000000 67
+ 8 0.6250000000 0.6250000000 0.1250000000 0.9375000000E-01 67
+ 9 0.3750000000 0.3750000000 0.3750000000 0.3125000000E-01 68
+ 10 0.6250000000 0.3750000000 0.3750000000 0.9375000000E-01 67
diff --git a/test/examples/Al/LATTICE.OUT b/test/examples/Al/LATTICE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..3d481e237e9bfc44fbf23fe208b8908eb2f4c5bb
--- /dev/null
+++ b/test/examples/Al/LATTICE.OUT
@@ -0,0 +1,41 @@
+
++----------------------------+
+| Real-space lattice vectors |
++----------------------------+
+
+vector a1 : 3.826700000 3.826700000 0.000000000
+vector a2 : 3.826700000 0.000000000 3.826700000
+vector a3 : 0.000000000 3.826700000 3.826700000
+
+Stored column-wise as a matrix :
+ 3.826700000 3.826700000 0.000000000
+ 3.826700000 0.000000000 3.826700000
+ 0.000000000 3.826700000 3.826700000
+
+Inverse of matrix :
+ 0.1306608827 0.1306608827 -0.1306608827
+ 0.1306608827 -0.1306608827 0.1306608827
+ -0.1306608827 0.1306608827 0.1306608827
+
+Unit cell volume : 112.0735800
+
+
++----------------------------------+
+| Reciprocal-space lattice vectors |
++----------------------------------+
+
+vector b1 : 0.8209665387 0.8209665387 -0.8209665387
+vector b2 : 0.8209665387 -0.8209665387 0.8209665387
+vector b3 : -0.8209665387 0.8209665387 0.8209665387
+
+Stored column-wise as a matrix :
+ 0.8209665387 0.8209665387 -0.8209665387
+ 0.8209665387 -0.8209665387 0.8209665387
+ -0.8209665387 0.8209665387 0.8209665387
+
+Inverse of matrix :
+ 0.6090382207 0.6090382207 -0.000000000
+ 0.6090382207 -0.000000000 0.6090382207
+ -0.000000000 0.6090382207 0.6090382207
+
+Brillouin zone volume : 2.213280003
diff --git a/test/examples/Al/LINENGY.OUT b/test/examples/Al/LINENGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..3d63b631511baf8fd5746b761458322e7c69a657
--- /dev/null
+++ b/test/examples/Al/LINENGY.OUT
@@ -0,0 +1,20 @@
+
+Species : 1 (Al), atom : 1
+ APW functions :
+ l = 0, energy derivative = 0 : 0.1500000000
+ l = 1, energy derivative = 0 : 0.1500000000
+ l = 2, energy derivative = 0 : 0.1500000000
+ l = 3, energy derivative = 0 : 0.1500000000
+ l = 4, energy derivative = 0 : 0.1500000000
+ l = 5, energy derivative = 0 : 0.1500000000
+ l = 6, energy derivative = 0 : 0.1500000000
+ l = 7, energy derivative = 0 : 0.1500000000
+ l = 8, energy derivative = 0 : 0.1500000000
+ local-orbital functions :
+ l.o. = 1, l = 0, energy derivative = 0 : 0.1500000000
+ l.o. = 1, l = 0, energy derivative = 1 : 0.1500000000
+ l.o. = 2, l = 1, energy derivative = 0 : 0.1500000000
+ l.o. = 2, l = 1, energy derivative = 1 : 0.1500000000
+ l.o. = 3, l = 1, energy derivative = 0 : 0.1500000000
+ l.o. = 3, l = 1, energy derivative = 1 : 0.1500000000
+ l.o. = 3, l = 1, energy derivative = 0 : -2.122674640
diff --git a/test/examples/Al/OCCSV.OUT b/test/examples/Al/OCCSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..2a6f8fb8e30dcb9c9082d50b5d3647606925da61
Binary files /dev/null and b/test/examples/Al/OCCSV.OUT differ
diff --git a/test/examples/Al/RMSDVS.OUT b/test/examples/Al/RMSDVS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..4a0f77b4768d3de003d584d86dd29789556e1ef9
--- /dev/null
+++ b/test/examples/Al/RMSDVS.OUT
@@ -0,0 +1,17 @@
+ 0.1498680606
+ 0.1274020150
+ 0.1019800730
+ 0.7658690802E-01
+ 0.5374104026E-01
+ 0.3506275469E-01
+ 0.2114504095E-01
+ 0.1170351762E-01
+ 0.5895713568E-02
+ 0.2676748551E-02
+ 0.1082598809E-02
+ 0.3845109757E-03
+ 0.1177645087E-03
+ 0.3036376550E-04
+ 0.6391586028E-05
+ 0.1081295156E-05
+ 0.1979730763E-06
diff --git a/test/examples/Al/STATE.OUT b/test/examples/Al/STATE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..5f5689163743e8ed229fe53b25ae2873f54b5716
Binary files /dev/null and b/test/examples/Al/STATE.OUT differ
diff --git a/test/examples/Al/SYMCRYS.OUT b/test/examples/Al/SYMCRYS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..b0540e6d161be019793c904df7cc978d2b4f81c8
--- /dev/null
+++ b/test/examples/Al/SYMCRYS.OUT
@@ -0,0 +1,580 @@
+
+(translation vectors and rotation matrices are in lattice coordinates)
+
+ 48 : nsymcrys
+
+Crystal symmetry : 1
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 2
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 0 0
+ 0 -1 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 3
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 4
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 5
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 6
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 7
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 8
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 0 0
+ 0 -1 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 9
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 0 0
+ 0 0 -1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 10
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 0 0
+ 0 0 -1
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 11
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 0 0
+ 1 1 1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 12
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 0 0
+ 1 1 1
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 13
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ -1 0 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 14
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ -1 0 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 15
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ 0 0 -1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 16
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ 0 0 -1
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 17
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ 1 1 1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 18
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 -1 0
+ 1 1 1
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 19
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ -1 0 0
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 20
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ -1 0 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 21
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ 0 -1 0
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 22
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ 0 -1 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 23
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ 1 1 1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 24
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 -1
+ 1 1 1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 25
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 26
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 27
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 28
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 29
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 30
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 31
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 32
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 33
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 34
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 35
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 36
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 37
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 38
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 39
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 40
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 41
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 42
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 43
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ -1 0 0
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 44
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ -1 0 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 45
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ 0 -1 0
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 46
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ 0 -1 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 47
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ 0 0 -1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 48
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 1 1
+ 0 0 -1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
diff --git a/test/examples/Al/SYMLAT.OUT b/test/examples/Al/SYMLAT.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..d5318d6444ea80127a9bd3220e1dc00f2fc08af5
--- /dev/null
+++ b/test/examples/Al/SYMLAT.OUT
@@ -0,0 +1,241 @@
+ 48 : nsymlat
+
+ 1
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ 2
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+
+ 3
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+
+ 4
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+
+ 5
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+
+ 6
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+
+ 7
+ -1 0 0
+ 0 -1 0
+ 0 0 -1
+
+ 8
+ -1 0 0
+ 0 -1 0
+ 1 1 1
+
+ 9
+ -1 0 0
+ 0 0 -1
+ 0 -1 0
+
+ 10
+ -1 0 0
+ 0 0 -1
+ 1 1 1
+
+ 11
+ -1 0 0
+ 1 1 1
+ 0 -1 0
+
+ 12
+ -1 0 0
+ 1 1 1
+ 0 0 -1
+
+ 13
+ 0 -1 0
+ -1 0 0
+ 0 0 -1
+
+ 14
+ 0 -1 0
+ -1 0 0
+ 1 1 1
+
+ 15
+ 0 -1 0
+ 0 0 -1
+ -1 0 0
+
+ 16
+ 0 -1 0
+ 0 0 -1
+ 1 1 1
+
+ 17
+ 0 -1 0
+ 1 1 1
+ -1 0 0
+
+ 18
+ 0 -1 0
+ 1 1 1
+ 0 0 -1
+
+ 19
+ 0 0 -1
+ -1 0 0
+ 0 -1 0
+
+ 20
+ 0 0 -1
+ -1 0 0
+ 1 1 1
+
+ 21
+ 0 0 -1
+ 0 -1 0
+ -1 0 0
+
+ 22
+ 0 0 -1
+ 0 -1 0
+ 1 1 1
+
+ 23
+ 0 0 -1
+ 1 1 1
+ -1 0 0
+
+ 24
+ 0 0 -1
+ 1 1 1
+ 0 -1 0
+
+ 25
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+
+ 26
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+
+ 27
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+
+ 28
+ 0 0 1
+ 0 1 0
+ 1 0 0
+
+ 29
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+
+ 30
+ 0 0 1
+ 1 0 0
+ 0 1 0
+
+ 31
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+
+ 32
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+
+ 33
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+
+ 34
+ 0 1 0
+ 0 0 1
+ 1 0 0
+
+ 35
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+
+ 36
+ 0 1 0
+ 1 0 0
+ 0 0 1
+
+ 37
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+
+ 38
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+
+ 39
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+
+ 40
+ 1 0 0
+ 0 0 1
+ 0 1 0
+
+ 41
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+
+ 42
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+
+ 43
+ 1 1 1
+ -1 0 0
+ 0 -1 0
+
+ 44
+ 1 1 1
+ -1 0 0
+ 0 0 -1
+
+ 45
+ 1 1 1
+ 0 -1 0
+ -1 0 0
+
+ 46
+ 1 1 1
+ 0 -1 0
+ 0 0 -1
+
+ 47
+ 1 1 1
+ 0 0 -1
+ -1 0 0
+
+ 48
+ 1 1 1
+ 0 0 -1
+ 0 -1 0
diff --git a/test/examples/Al/SYMSITE.OUT b/test/examples/Al/SYMSITE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..db94aecea962ea39ce01f254d66b4a99651286b2
--- /dev/null
+++ b/test/examples/Al/SYMSITE.OUT
@@ -0,0 +1,486 @@
+
+(rotation matrices are in lattice coordinates)
+
+
+Species : 1 (Al), atom : 1
+ 48 : nsymsite
+
+ Site symmetry : 1
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 2
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 3
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 4
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 5
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 6
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 7
+ spatial rotation :
+ -1 0 0
+ 0 -1 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 8
+ spatial rotation :
+ -1 0 0
+ 0 -1 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 9
+ spatial rotation :
+ -1 0 0
+ 0 0 -1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 10
+ spatial rotation :
+ -1 0 0
+ 0 0 -1
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 11
+ spatial rotation :
+ -1 0 0
+ 1 1 1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 12
+ spatial rotation :
+ -1 0 0
+ 1 1 1
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 13
+ spatial rotation :
+ 0 -1 0
+ -1 0 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 14
+ spatial rotation :
+ 0 -1 0
+ -1 0 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 15
+ spatial rotation :
+ 0 -1 0
+ 0 0 -1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 16
+ spatial rotation :
+ 0 -1 0
+ 0 0 -1
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 17
+ spatial rotation :
+ 0 -1 0
+ 1 1 1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 18
+ spatial rotation :
+ 0 -1 0
+ 1 1 1
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 19
+ spatial rotation :
+ 0 0 -1
+ -1 0 0
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 20
+ spatial rotation :
+ 0 0 -1
+ -1 0 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 21
+ spatial rotation :
+ 0 0 -1
+ 0 -1 0
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 22
+ spatial rotation :
+ 0 0 -1
+ 0 -1 0
+ 1 1 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 23
+ spatial rotation :
+ 0 0 -1
+ 1 1 1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 24
+ spatial rotation :
+ 0 0 -1
+ 1 1 1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 25
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 26
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 27
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 28
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 29
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 30
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 31
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 32
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 33
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 34
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 35
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 36
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 37
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 38
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 39
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 40
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 41
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 42
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 43
+ spatial rotation :
+ 1 1 1
+ -1 0 0
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 44
+ spatial rotation :
+ 1 1 1
+ -1 0 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 45
+ spatial rotation :
+ 1 1 1
+ 0 -1 0
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 46
+ spatial rotation :
+ 1 1 1
+ 0 -1 0
+ 0 0 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 47
+ spatial rotation :
+ 1 1 1
+ 0 0 -1
+ -1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 48
+ spatial rotation :
+ 1 1 1
+ 0 0 -1
+ 0 -1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
diff --git a/test/examples/Al/TOTENERGY.OUT b/test/examples/Al/TOTENERGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..54820bdb339c1b8b0831719d43da957ae726fd4e
--- /dev/null
+++ b/test/examples/Al/TOTENERGY.OUT
@@ -0,0 +1,19 @@
+ -242.116126624
+ -242.117325393
+ -242.114226057
+ -242.103169442
+ -242.082186859
+ -242.052321987
+ -242.017924155
+ -241.984823121
+ -241.957764113
+ -241.938796882
+ -241.927326015
+ -241.921310689
+ -241.918565911
+ -241.917477182
+ -241.917105803
+ -241.916999367
+ -241.916974665
+ -241.916970259
+ -241.916969785
diff --git a/test/examples/Al/elk.in b/test/examples/Al/elk.in
new file mode 100644
index 0000000000000000000000000000000000000000..aeb93f65be271fdec38a3bd4535364eab72ffff2
--- /dev/null
+++ b/test/examples/Al/elk.in
@@ -0,0 +1,36 @@
+
+! Ground state of aluminium. Try calculating the density of states by using
+! tasks=10
+
+tasks
+ 0
+
+! You can add notes to the INFO.OUT file using the "notes" block
+notes
+ Simple calculation of the ground state of aluminium. Must check convergence
+ with respect to k-point set later.
+ Run by H. Golightly
+
+avec
+ 1.0 1.0 0.0
+ 1.0 0.0 1.0
+ 0.0 1.0 1.0
+
+scale
+ 3.8267
+
+! this is the relative path to the species files
+sppath
+ '../../../species/'
+
+atoms
+ 1 : nspecies
+ 'Al.in' : spfname
+ 1 : natoms
+ 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt
+
+ngridk
+ 4 4 4
+
+vkloff
+ 0.5 0.5 0.5
diff --git a/test/examples/GaAs/DTOTENERGY.OUT b/test/examples/GaAs/DTOTENERGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..a624de9017228ff3e7c23a43c9f9fc2c1eb4ee71
--- /dev/null
+++ b/test/examples/GaAs/DTOTENERGY.OUT
@@ -0,0 +1,18 @@
+ 0.5913519696
+ 0.9759471317
+ 1.210275745
+ 1.270855177
+ 1.162635848
+ 0.9499676753
+ 0.7144352330
+ 0.5032983914
+ 0.3296916727
+ 0.1981312457
+ 0.1087188449
+ 0.5421622434E-01
+ 0.2452343386E-01
+ 0.9988653925E-02
+ 0.3708152844E-02
+ 0.1191091284E-02
+ 0.4349306009E-03
+ 0.6533653323E-04
diff --git a/test/examples/GaAs/EFERMI.OUT b/test/examples/GaAs/EFERMI.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..e32be56a0d74cf0dacfd0f9829f9262d00fb4802
--- /dev/null
+++ b/test/examples/GaAs/EFERMI.OUT
@@ -0,0 +1 @@
+ 0.1929746200
diff --git a/test/examples/GaAs/EIGVAL.OUT b/test/examples/GaAs/EIGVAL.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..5c691dcfb3bfd03f7c100176e69f63755ed1b1c7
--- /dev/null
+++ b/test/examples/GaAs/EIGVAL.OUT
@@ -0,0 +1,542 @@
+ 20 : nkpt
+ 23 : nstsv
+
+ 1 0.1250000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -1.115180724 2.000000000
+ 2 -1.115157826 2.000000000
+ 3 -1.115157826 2.000000000
+ 4 -1.114752542 2.000000000
+ 5 -1.114752542 2.000000000
+ 6 -0.3653171014 2.000000000
+ 7 -0.3646226812 2.000000000
+ 8 -0.3646226812 2.000000000
+ 9 -0.3617802108 2.000000000
+ 10 -0.3617802108 2.000000000
+ 11 -0.2845318122 2.000000000
+ 12 0.1040646286 2.000000000
+ 13 0.1675699062 2.000000000
+ 14 0.1675699062 2.000000000
+ 15 0.2344676884 0.1909059060E-17
+ 16 0.3258066635 0.000000000
+ 17 0.3258066635 0.000000000
+ 18 0.3305020665 0.000000000
+ 19 0.4923621775 0.000000000
+ 20 0.5184859818 0.000000000
+ 21 0.5184859818 0.000000000
+ 22 0.5793415251 0.000000000
+ 23 0.6617350277 0.000000000
+
+
+ 2 0.3750000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -1.115136193 2.000000000
+ 2 -1.115121713 2.000000000
+ 3 -1.115105970 2.000000000
+ 4 -1.114748548 2.000000000
+ 5 -1.114719652 2.000000000
+ 6 -0.3669715477 2.000000000
+ 7 -0.3641339312 2.000000000
+ 8 -0.3640543605 2.000000000
+ 9 -0.3618457380 2.000000000
+ 10 -0.3616228659 2.000000000
+ 11 -0.2524813990 2.000000000
+ 12 -0.1455330003E-02 2.000000000
+ 13 0.9908953856E-01 2.000000000
+ 14 0.1497018294 2.000000000
+ 15 0.2610464410 0.000000000
+ 16 0.3502775696 0.000000000
+ 17 0.3510996656 0.000000000
+ 18 0.4020160953 0.000000000
+ 19 0.4833351504 0.000000000
+ 20 0.5366960179 0.000000000
+ 21 0.5856367150 0.000000000
+ 22 0.6503560499 0.000000000
+ 23 0.7427118146 0.000000000
+
+
+ 3 0.6250000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -1.115139254 2.000000000
+ 2 -1.115097691 2.000000000
+ 3 -1.115072335 2.000000000
+ 4 -1.114705548 2.000000000
+ 5 -1.114676485 2.000000000
+ 6 -0.3678609609 2.000000000
+ 7 -0.3639292034 2.000000000
+ 8 -0.3637941326 2.000000000
+ 9 -0.3616801238 2.000000000
+ 10 -0.3614307571 2.000000000
+ 11 -0.2238431784 2.000000000
+ 12 -0.6171434882E-01 2.000000000
+ 13 0.9564679951E-01 2.000000000
+ 14 0.1230034865 2.000000000
+ 15 0.2523253543 0.000000000
+ 16 0.3360867225 0.000000000
+ 17 0.3713628201 0.000000000
+ 18 0.4611737148 0.000000000
+ 19 0.5316063358 0.000000000
+ 20 0.5951775268 0.000000000
+ 21 0.6157378252 0.000000000
+ 22 0.6417965140 0.000000000
+ 23 0.6730622585 0.000000000
+
+
+ 4 0.8750000000 0.1250000000 0.1250000000 : k-point, vkl
+ (state, eigenvalue and occupancy below)
+ 1 -1.115172354 2.000000000
+ 2 -1.115098779 2.000000000
+ 3 -1.115084111 2.000000000
+ 4 -1.114747516 2.000000000
+ 5 -1.114705580 2.000000000
+ 6 -0.3664425225 2.000000000
+ 7 -0.3642026584 2.000000000
+ 8 -0.3640846248 2.000000000
+ 9 -0.3619530204 2.000000000
+ 10 -0.3615636376 2.000000000
+ 11 -0.2675294008 2.000000000
+ 12 0.4280611174E-01 2.000000000
+ 13 0.1333882745 2.000000000
+ 14 0.1341293190 2.000000000
+ 15 0.2692844521 0.000000000
+ 16 0.3023789356 0.000000000
+ 17 0.3756632932 0.000000000
+ 18 0.3799659046 0.000000000
+ 19 0.4665772438 0.000000000
+ 20 0.5499886490 0.000000000
+ 21 0.5529138567 0.000000000
+ 22 0.6167716501 0.000000000
+ 23 0.6914739876 0.000000000
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+
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diff --git a/test/examples/GaAs/ELMIREP.OUT b/test/examples/GaAs/ELMIREP.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..6818d1eca99e8496df07d8d24dbc31af3d7457a1
--- /dev/null
+++ b/test/examples/GaAs/ELMIREP.OUT
@@ -0,0 +1,36 @@
+
+Species : 1 (Ga), atom : 1
+ l = 0, m = 0, lm= 1 : 264.0000000
+ l = 1, m = -1, lm= 2 : 128.0000000
+ l = 1, m = 0, lm= 3 : 128.0000000
+ l = 1, m = 1, lm= 4 : 128.0000000
+ l = 2, m = -2, lm= 5 : 104.0000000
+ l = 2, m = -1, lm= 6 : 104.0000000
+ l = 2, m = 0, lm= 7 : 104.0000000
+ l = 2, m = 1, lm= 8 : 396.0000000
+ l = 2, m = 2, lm= 9 : 396.0000000
+ l = 3, m = -3, lm= 10 : -204.0000000
+ l = 3, m = -2, lm= 11 : 76.09679938
+ l = 3, m = -1, lm= 12 : 76.09679938
+ l = 3, m = 0, lm= 13 : 76.09679938
+ l = 3, m = 1, lm= 14 : 367.9032006
+ l = 3, m = 2, lm= 15 : 367.9032006
+ l = 3, m = 3, lm= 16 : 367.9032006
+
+Species : 2 (As), atom : 1
+ l = 0, m = 0, lm= 1 : 264.0000000
+ l = 1, m = -1, lm= 2 : 128.0000000
+ l = 1, m = 0, lm= 3 : 128.0000000
+ l = 1, m = 1, lm= 4 : 128.0000000
+ l = 2, m = -2, lm= 5 : 104.0000000
+ l = 2, m = -1, lm= 6 : 104.0000000
+ l = 2, m = 0, lm= 7 : 104.0000000
+ l = 2, m = 1, lm= 8 : 396.0000000
+ l = 2, m = 2, lm= 9 : 396.0000000
+ l = 3, m = -3, lm= 10 : -204.0000000
+ l = 3, m = -2, lm= 11 : 76.09679938
+ l = 3, m = -1, lm= 12 : 76.09679938
+ l = 3, m = 0, lm= 13 : 76.09679938
+ l = 3, m = 1, lm= 14 : 367.9032006
+ l = 3, m = 2, lm= 15 : 367.9032006
+ l = 3, m = 3, lm= 16 : 367.9032006
diff --git a/test/examples/GaAs/EQATOMS.OUT b/test/examples/GaAs/EQATOMS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..df0aafd4a83e53b3af843c1bc0b3a5a9ad71ca8b
--- /dev/null
+++ b/test/examples/GaAs/EQATOMS.OUT
@@ -0,0 +1,8 @@
+
+Species : 1 (Ga)
+ atom 1 is equivalent to atom(s)
+ 1
+
+Species : 2 (As)
+ atom 1 is equivalent to atom(s)
+ 1
diff --git a/test/examples/GaAs/EVALCORE.OUT b/test/examples/GaAs/EVALCORE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..5df053237d0fe5b3798121233d4c951564608a4c
--- /dev/null
+++ b/test/examples/GaAs/EVALCORE.OUT
@@ -0,0 +1,18 @@
+
+Species : 1 (Ga), atom : 1
+ n = 1, l = 0, k = 1 : -375.4921668
+ n = 2, l = 0, k = 1 : -46.02744172
+ n = 2, l = 1, k = 1 : -40.70380472
+ n = 2, l = 1, k = 2 : -39.68753628
+ n = 3, l = 0, k = 1 : -5.099610926
+ n = 3, l = 1, k = 1 : -3.379403633
+ n = 3, l = 1, k = 2 : -3.246200788
+
+Species : 2 (As), atom : 1
+ n = 1, l = 0, k = 1 : -430.1680648
+ n = 2, l = 0, k = 1 : -54.23409384
+ n = 2, l = 1, k = 1 : -48.41225535
+ n = 2, l = 1, k = 2 : -47.06859093
+ n = 3, l = 0, k = 1 : -6.612282440
+ n = 3, l = 1, k = 1 : -4.656685879
+ n = 3, l = 1, k = 2 : -4.472169105
diff --git a/test/examples/GaAs/EVALFV.OUT b/test/examples/GaAs/EVALFV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..571c1bbe16e2c3edba5f7c9d0463598a0d639872
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diff --git a/test/examples/GaAs/EVALSV.OUT b/test/examples/GaAs/EVALSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..1b8ee3e3e31fe6250497f2d9b8ed553211fc98c9
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diff --git a/test/examples/GaAs/EVECFV.OUT b/test/examples/GaAs/EVECFV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..6aa2dfdd5542bfffd6b567ebaaac77d4cfd0e62c
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diff --git a/test/examples/GaAs/EVECSV.OUT b/test/examples/GaAs/EVECSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..42c997ba2320f52177e997203d3324f2bb9810ab
Binary files /dev/null and b/test/examples/GaAs/EVECSV.OUT differ
diff --git a/test/examples/GaAs/FERMIDOS.OUT b/test/examples/GaAs/FERMIDOS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..bbbc5568ca82a2add366b37929b855c930b26323
--- /dev/null
+++ b/test/examples/GaAs/FERMIDOS.OUT
@@ -0,0 +1,20 @@
+ 0.1483489397E-09
+ 0.3276842251E-09
+ 0.7870672863E-09
+ 0.1609669913E-08
+ 0.2486736905E-08
+ 0.2962663821E-08
+ 0.2996171483E-08
+ 0.2827233808E-08
+ 0.2638736548E-08
+ 0.2497340217E-08
+ 0.2408697562E-08
+ 0.2358903406E-08
+ 0.2333383535E-08
+ 0.2321528051E-08
+ 0.2316641608E-08
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+ 0.2314292061E-08
+ 0.2314077765E-08
+ 0.2314131119E-08
+ 0.2314051307E-08
diff --git a/test/examples/GaAs/GAP.OUT b/test/examples/GaAs/GAP.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..1c51bb6e60ba278c32d2a8126e470981109eb9b8
--- /dev/null
+++ b/test/examples/GaAs/GAP.OUT
@@ -0,0 +1,20 @@
+ 0.556131717304E-01
+ 0.540277223317E-01
+ 0.522751938558E-01
+ 0.508442522614E-01
+ 0.499743636695E-01
+ 0.496241296329E-01
+ 0.496016364099E-01
+ 0.497177089106E-01
+ 0.498557069464E-01
+ 0.499658556833E-01
+ 0.500381340647E-01
+ 0.500799215247E-01
+ 0.501016759428E-01
+ 0.501118558871E-01
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+ 0.501180995636E-01
+ 0.501182849431E-01
+ 0.501182387851E-01
+ 0.501183078335E-01
diff --git a/test/examples/GaAs/GEOMETRY.OUT b/test/examples/GaAs/GEOMETRY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..e9a18139c326f916507c01f2a7161efbd1ebcfda
--- /dev/null
+++ b/test/examples/GaAs/GEOMETRY.OUT
@@ -0,0 +1,26 @@
+
+scale
+ 1.0
+
+scale1
+ 1.0
+
+scale2
+ 1.0
+
+scale3
+ 1.0
+
+avec
+ 5.343500000 5.343500000 0.000000000
+ 5.343500000 0.000000000 5.343500000
+ 0.000000000 5.343500000 5.343500000
+
+atoms
+ 2 : nspecies
+'Ga.in' : spfname
+ 1 : natoms; atpos, bfcmt below
+ 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+'As.in' : spfname
+ 1 : natoms; atpos, bfcmt below
+ 0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000
diff --git a/test/examples/GaAs/IADIST.OUT b/test/examples/GaAs/IADIST.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..b0605205e2829d0ebd7aa1b9a52597f93dc537cf
--- /dev/null
+++ b/test/examples/GaAs/IADIST.OUT
@@ -0,0 +1,8 @@
+
+Distance between is = 1 (Ga), ia = 1 and
+ is = 1 (Ga), ia = 1 : 0.000000000
+ is = 2 (As), ia = 1 : 4.627606745
+
+Distance between is = 2 (As), ia = 1 and
+ is = 1 (Ga), ia = 1 : 4.627606745
+ is = 2 (As), ia = 1 : 0.000000000
diff --git a/test/examples/GaAs/IDOS.OUT b/test/examples/GaAs/IDOS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..5aca2513687c10f8464bc8951f9188a634e26950
--- /dev/null
+++ b/test/examples/GaAs/IDOS.OUT
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diff --git a/test/examples/GaAs/INFO.OUT b/test/examples/GaAs/INFO.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..7437e807b6e661d6894c5cddd5c80e544679e0d7
--- /dev/null
+++ b/test/examples/GaAs/INFO.OUT
@@ -0,0 +1,1085 @@
++----------------------------+
+| Elk version 4.0.15 started |
++----------------------------+
+
+Date (YYYY-MM-DD) : 2016-08-04
+Time (hh:mm:ss) : 11:48:38
+
+All units are atomic (Hartree, Bohr, etc.)
+
++-------------------------------------------------+
+| Ground-state run starting from atomic densities |
++-------------------------------------------------+
+
+Lattice vectors :
+ 5.343500000 5.343500000 0.000000000
+ 5.343500000 0.000000000 5.343500000
+ 0.000000000 5.343500000 5.343500000
+
+Reciprocal lattice vectors :
+ 0.5879278850 0.5879278850 -0.5879278850
+ 0.5879278850 -0.5879278850 0.5879278850
+ -0.5879278850 0.5879278850 0.5879278850
+
+Unit cell volume : 305.1458282
+Brillouin zone volume : 0.8128907248
+
+Species : 1 (Ga)
+ parameters loaded from : Ga.in
+ name : gallium
+ nuclear charge : -31.00000000
+ electronic charge : 31.00000000
+ atomic mass : 127097.2538
+ muffin-tin radius : 2.288803373
+ number of radial points in muffin-tin : 497
+ number on inner part of muffin-tin : 349
+ atomic positions (lattice), magnetic fields (Cartesian) :
+ 1 : 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
+
+Species : 2 (As)
+ parameters loaded from : As.in
+ name : arsenic
+ nuclear charge : -33.00000000
+ electronic charge : 33.00000000
+ atomic mass : 136573.7219
+ muffin-tin radius : 2.288803373
+ number of radial points in muffin-tin : 497
+ number on inner part of muffin-tin : 349
+ atomic positions (lattice), magnetic fields (Cartesian) :
+ 1 : 0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 0.00000000
+
+Total number of atoms per unit cell : 2
+
+Spin treatment :
+ spin-unpolarised
+
+Number of Bravais lattice symmetries : 48
+Number of crystal symmetries : 24
+Crystal has no inversion symmetry
+Complex Hermitian eigensolver will be used
+
+k-point grid : 4 4 4
+k-point offset : 0.5000000000 0.5000000000 0.5000000000
+k-point set is reduced with full crystal symmetry group
+Total number of k-points : 20
+
+Muffin-tin radius times maximum |G+k| : 7.000000000
+ using average radius
+Maximum |G+k| for APW functions : 3.058366692
+Maximum (1/2)|G+k|^2 : 4.676803412
+Maximum |G| for potential and density : 12.00000000
+Constant for pseudocharge density : 7
+Radial integration step length : 4
+
+G-vector grid sizes : 30 30 30
+Number of G-vectors : 8873
+
+Maximum angular momentum used for
+ APW functions : 8
+ H and O matrix elements outer loop : 7
+ outer part of muffin-tin : 7
+ inner part of muffin-tin : 3
+
+Total nuclear charge : -64.00000000
+Total core charge : 36.00000000
+Total valence charge : 28.00000000
+Total excess charge : 0.000000000
+Total electronic charge : 64.00000000
+
+Effective Wigner radius, r_s : 1.044110070
+
+Number of empty states : 8
+Total number of valence states : 23
+Total number of core states : 36
+
+Total number of local-orbitals : 29
+
+Exchange-correlation functional : 20 0 0
+ Perdew-Burke-Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
+ Generalised gradient approximation (GGA)
+
+Smearing type : 3
+ Fermi-Dirac
+Smearing width : 0.1000000000E-02
+Effective electronic temperature (K) : 315.7750425
+
+Mixing type : 1
+ Adaptive linear mixing
+
+Density and potential initialised from atomic data
+
++------------------------------+
+| Self-consistent loop started |
++------------------------------+
+
++--------------------+
+| Loop number : 1 |
++--------------------+
+
+Energies :
+ Fermi : 0.103912858870
+ sum of eigenvalues : -2428.42812806
+ electron kinetic : 4289.06062767
+ core electron kinetic : 3978.42831593
+ Coulomb : -8340.77977594
+ Coulomb potential : -6509.89402314
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9299.32344101
+ Hartree : 1394.71470893
+ Madelung : -5085.83276437
+ xc potential : -207.594732594
+ exchange : -156.480584778
+ correlation : -3.12339109025
+ electron entropic : -0.427409804200E-14
+ total energy : -4211.32312414
+
+Density of states at Fermi energy : 0.1483489397E-09
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5561317173E-01
+ from k-point 1 to k-point 17
+Estimated direct band gap : 0.7077749115E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.216153569
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.39239520 ( 0.1309304224E-02)
+ species : 2 (As)
+ atom 1 : 31.39145123 ( 0.2685232490E-03)
+ total in muffin-tins : 60.78384643
+ total calculated charge : 63.98389866
+ total charge : 64.00000000
+ error : 0.1610134276E-01
+
+Time (CPU seconds) : 3.39
+
++--------------------+
+| Loop number : 2 |
++--------------------+
+
+Energies :
+ Fermi : 0.113050294077
+ sum of eigenvalues : -2427.81934370
+ electron kinetic : 4289.62694811
+ core electron kinetic : 3978.26025586
+ Coulomb : -8340.75352856
+ Coulomb potential : -6509.84953122
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9299.31543817
+ Hartree : 1394.73295347
+ Madelung : -5085.82876295
+ xc potential : -207.596760585
+ exchange : -156.481613040
+ correlation : -3.12357867725
+ electron entropic : -0.917903729092E-14
+ total energy : -4210.73177217
+
+Density of states at Fermi energy : 0.3276842251E-09
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5402772233E-01
+ from k-point 1 to k-point 17
+Estimated direct band gap : 0.6971729677E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.221360424
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.41397254 ( 0.1309767761E-02)
+ species : 2 (As)
+ atom 1 : 31.36466704 ( 0.2707427997E-03)
+ total in muffin-tins : 60.77863958
+ total calculated charge : 63.98400635
+ total charge : 64.00000000
+ error : 0.1599365464E-01
+
+RMS change in Kohn-Sham potential (target) : 0.2720308130 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.5913519696 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 5.03
+
++--------------------+
+| Loop number : 3 |
++--------------------+
+
+Energies :
+ Fermi : 0.125226169836
+ sum of eigenvalues : -2426.99525441
+ electron kinetic : 4290.39576725
+ core electron kinetic : 3978.13256280
+ Coulomb : -8340.69445941
+ Coulomb potential : -6509.79399425
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9299.25283684
+ Hartree : 1394.72942129
+ Madelung : -5085.79746228
+ xc potential : -207.597027410
+ exchange : -156.481196119
+ correlation : -3.12377475014
+ electron entropic : -0.213584817709E-13
+ total energy : -4209.90366303
+
+Density of states at Fermi energy : 0.7870672863E-09
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5227519386E-01
+ from k-point 1 to k-point 17
+Estimated direct band gap : 0.6853352073E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.227315498
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.43874665 ( 0.1313031055E-02)
+ species : 2 (As)
+ atom 1 : 31.33393786 ( 0.2734658073E-03)
+ total in muffin-tins : 60.77268450
+ total calculated charge : 63.98414862
+ total charge : 64.00000000
+ error : 0.1585137696E-01
+
+RMS change in Kohn-Sham potential (target) : 0.2320673674 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.9759471317 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 6.77
+
++--------------------+
+| Loop number : 4 |
++--------------------+
+
+Energies :
+ Fermi : 0.138846782672
+ sum of eigenvalues : -2426.06243917
+ electron kinetic : 4291.26816408
+ core electron kinetic : 3978.06043195
+ Coulomb : -8340.60289329
+ Coulomb potential : -6509.73603019
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9299.12766866
+ Hartree : 1394.69581924
+ Madelung : -5085.73487820
+ xc potential : -207.594573053
+ exchange : -156.478724430
+ correlation : -3.12392042234
+ electron entropic : -0.425294295925E-13
+ total energy : -4208.93737407
+
+Density of states at Fermi energy : 0.1609669913E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5084425226E-01
+ from k-point 1 to k-point 11
+Estimated direct band gap : 0.6755007330E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.232445000
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.46030000 ( 0.1319981175E-02)
+ species : 2 (As)
+ atom 1 : 31.30725500 ( 0.2759858889E-03)
+ total in muffin-tins : 60.76755500
+ total calculated charge : 63.98430640
+ total charge : 64.00000000
+ error : 0.1569360113E-01
+
+RMS change in Kohn-Sham potential (target) : 0.1870972553 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 1.210275745 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 8.46
+
++--------------------+
+| Loop number : 5 |
++--------------------+
+
+Energies :
+ Fermi : 0.152287512644
+ sum of eigenvalues : -2425.13825426
+ electron kinetic : 4292.13207645
+ core electron kinetic : 3978.04641880
+ Coulomb : -8340.50189600
+ Coulomb potential : -6509.67961217
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.98209210
+ Hartree : 1394.65123996
+ Madelung : -5085.66208991
+ xc potential : -207.590718532
+ exchange : -156.475269779
+ correlation : -3.12399849689
+ electron entropic : -0.646237047188E-13
+ total energy : -4207.96908783
+
+Density of states at Fermi energy : 0.2486736905E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.4997436367E-01
+ from k-point 20 to k-point 17
+Estimated direct band gap : 0.6693139541E-01
+ at k-point 20
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235761991
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.47515455 ( 0.1330071008E-02)
+ species : 2 (As)
+ atom 1 : 31.28908346 ( 0.2780209623E-03)
+ total in muffin-tins : 60.76423801
+ total calculated charge : 63.98446240
+ total charge : 64.00000000
+ error : 0.1553760239E-01
+
+RMS change in Kohn-Sham potential (target) : 0.1419619023 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 1.270855177 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 10.13
+
++--------------------+
+| Loop number : 6 |
++--------------------+
+
+Energies :
+ Fermi : 0.164273433023
+ sum of eigenvalues : -2424.31985195
+ electron kinetic : 4292.89310959
+ core electron kinetic : 3978.07713950
+ Coulomb : -8340.42064065
+ Coulomb potential : -6509.62518314
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.87401043
+ Hartree : 1394.62441364
+ Madelung : -5085.60804908
+ xc potential : -207.587778394
+ exchange : -156.472605686
+ correlation : -3.12402902401
+ electron entropic : -0.764730606067E-13
+ total energy : -4207.12416577
+
+Density of states at Fermi energy : 0.2962663821E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.4962412963E-01
+ from k-point 1 to k-point 11
+Estimated direct band gap : 0.6665863704E-01
+ at k-point 20
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.237167444
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.48346620 ( 0.1341064718E-02)
+ species : 2 (As)
+ atom 1 : 31.27936636 ( 0.2795771996E-03)
+ total in muffin-tins : 60.76283256
+ total calculated charge : 63.98460094
+ total charge : 64.00000000
+ error : 0.1539905938E-01
+
+RMS change in Kohn-Sham potential (target) : 0.1008899488 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 1.162635848 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 11.73
+
++--------------------+
+| Loop number : 7 |
++--------------------+
+
+Energies :
+ Fermi : 0.174043676786
+ sum of eigenvalues : -2423.66082158
+ electron kinetic : 4293.50062163
+ core electron kinetic : 3978.13102454
+ Coulomb : -8340.36998272
+ Coulomb potential : -6509.57473557
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.82314214
+ Hartree : 1394.62420328
+ Madelung : -5085.58261494
+ xc potential : -207.586707640
+ exchange : -156.471457745
+ correlation : -3.12403822291
+ electron entropic : -0.773048374875E-13
+ total energy : -4206.46485706
+
+Density of states at Fermi energy : 0.2996171483E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.4960163641E-01
+ from k-point 1 to k-point 17
+Estimated direct band gap : 0.6661118321E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.237244671
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.48739828 ( 0.1350723800E-02)
+ species : 2 (As)
+ atom 1 : 31.27535705 ( 0.2807753185E-03)
+ total in muffin-tins : 60.76275533
+ total calculated charge : 63.98471263
+ total charge : 64.00000000
+ error : 0.1528737077E-01
+
+RMS change in Kohn-Sham potential (target) : 0.6685216239E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.9499676753 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 13.39
+
++--------------------+
+| Loop number : 8 |
++--------------------+
+
+Energies :
+ Fermi : 0.181358541756
+ sum of eigenvalues : -2423.17137047
+ electron kinetic : 4293.94836058
+ core electron kinetic : 3978.19002186
+ Coulomb : -8340.34099756
+ Coulomb potential : -6509.53299448
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.80691291
+ Hartree : 1394.63695922
+ Madelung : -5085.57450032
+ xc potential : -207.586736566
+ exchange : -156.471237683
+ correlation : -3.12403907618
+ electron entropic : -0.731096362933E-13
+ total energy : -4205.98791375
+
+Density of states at Fermi energy : 0.2827233808E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.4971770891E-01
+ from k-point 1 to k-point 11
+Estimated direct band gap : 0.6666574273E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.236759883
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.48905180 ( 0.1358073556E-02)
+ species : 2 (As)
+ atom 1 : 31.27418831 ( 0.2816818322E-03)
+ total in muffin-tins : 60.76324012
+ total calculated charge : 63.98479484
+ total charge : 64.00000000
+ error : 0.1520515711E-01
+
+RMS change in Kohn-Sham potential (target) : 0.4109847406E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.7144352330 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 15.05
+
++--------------------+
+| Loop number : 9 |
++--------------------+
+
+Energies :
+ Fermi : 0.186385084355
+ sum of eigenvalues : -2422.83534330
+ electron kinetic : 4294.25492438
+ core electron kinetic : 3978.24332858
+ Coulomb : -8340.32289390
+ Coulomb potential : -6509.50334735
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.80035272
+ Hartree : 1394.64850269
+ Madelung : -5085.57122023
+ xc potential : -207.586920329
+ exchange : -156.471218916
+ correlation : -3.12403572243
+ electron entropic : -0.684173303364E-13
+ total energy : -4205.66322416
+
+Density of states at Fermi energy : 0.2638736548E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.4985570695E-01
+ from k-point 1 to k-point 17
+Estimated direct band gap : 0.6674331815E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.236233187
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.48968989 ( 0.1363204830E-02)
+ species : 2 (As)
+ atom 1 : 31.27407692 ( 0.2823551615E-03)
+ total in muffin-tins : 60.76376681
+ total calculated charge : 63.98484995
+ total charge : 64.00000000
+ error : 0.1515005410E-01
+
+RMS change in Kohn-Sham potential (target) : 0.2330335453E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.5032983914 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 16.62
+
++--------------------+
+| Loop number : 10 |
++--------------------+
+
+Energies :
+ Fermi : 0.189543784634
+ sum of eigenvalues : -2422.62429947
+ electron kinetic : 4294.44784661
+ core electron kinetic : 3978.28501561
+ Coulomb : -8340.31196288
+ Coulomb potential : -6509.48511506
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79672298
+ Hartree : 1394.65580396
+ Madelung : -5085.56940535
+ xc potential : -207.587031027
+ exchange : -156.471209427
+ correlation : -3.12403138997
+ electron entropic : -0.648892494441E-13
+ total energy : -4205.45935709
+
+Density of states at Fermi energy : 0.2497340217E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.4996585568E-01
+ from k-point 1 to k-point 17
+Estimated direct band gap : 0.6680803389E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235851505
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.48993559 ( 0.1366477235E-02)
+ species : 2 (As)
+ atom 1 : 31.27421291 ( 0.2828114277E-03)
+ total in muffin-tins : 60.76414850
+ total calculated charge : 63.98488335
+ total charge : 64.00000000
+ error : 0.1511665095E-01
+
+RMS change in Kohn-Sham potential (target) : 0.1210408578E-01 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3296916727 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 18.26
+
++--------------------+
+| Loop number : 11 |
++--------------------+
+
+Energies :
+ Fermi : 0.191349521352
+ sum of eigenvalues : -2422.50425415
+ electron kinetic : 4294.55806035
+ core electron kinetic : 3978.31331800
+ Coulomb : -8340.30645961
+ Coulomb potential : -6509.47520195
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79562953
+ Hartree : 1394.66021379
+ Madelung : -5085.56885863
+ xc potential : -207.587112550
+ exchange : -156.471221482
+ correlation : -3.12402802315
+ electron entropic : -0.626717162913E-13
+ total energy : -4205.34364876
+
+Density of states at Fermi energy : 0.2408697562E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5003813406E-01
+ from k-point 1 to k-point 11
+Estimated direct band gap : 0.6685094283E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235622535
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.49004379 ( 0.1368378164E-02)
+ species : 2 (As)
+ atom 1 : 31.27433368 ( 0.2830863712E-03)
+ total in muffin-tins : 60.76437746
+ total calculated charge : 63.98490147
+ total charge : 64.00000000
+ error : 0.1509853453E-01
+
+RMS change in Kohn-Sham potential (target) : 0.5713882266E-02 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1981312457 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 19.96
+
++--------------------+
+| Loop number : 12 |
++--------------------+
+
+Energies :
+ Fermi : 0.192277063706
+ sum of eigenvalues : -2422.44270150
+ electron kinetic : 4294.61485380
+ core electron kinetic : 3978.33011609
+ Coulomb : -8340.30405261
+ Coulomb potential : -6509.47038999
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79562750
+ Hartree : 1394.66261876
+ Madelung : -5085.56885762
+ xc potential : -207.587165308
+ exchange : -156.471238103
+ correlation : -3.12402580563
+ electron entropic : -0.614278437304E-13
+ total energy : -4205.28446273
+
+Density of states at Fermi energy : 0.2358903406E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5007992152E-01
+ from k-point 1 to k-point 17
+Estimated direct band gap : 0.6687568805E-01
+ at k-point 20
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235502754
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.49009354 ( 0.1369377190E-02)
+ species : 2 (As)
+ atom 1 : 31.27440371 ( 0.2832349796E-03)
+ total in muffin-tins : 60.76449725
+ total calculated charge : 63.98491015
+ total charge : 64.00000000
+ error : 0.1508984596E-01
+
+RMS change in Kohn-Sham potential (target) : 0.2427882529E-02 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1087188449 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 21.66
+
++--------------------+
+| Loop number : 13 |
++--------------------+
+
+Energies :
+ Fermi : 0.192706910758
+ sum of eigenvalues : -2422.41447744
+ electron kinetic : 4294.64100252
+ core electron kinetic : 3978.33881148
+ Coulomb : -8340.30315154
+ Coulomb potential : -6509.46828295
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79593240
+ Hartree : 1394.66382473
+ Madelung : -5085.56901006
+ xc potential : -207.587197018
+ exchange : -156.471252683
+ correlation : -3.12402451408
+ electron entropic : -0.607892575671E-13
+ total energy : -4205.25742621
+
+Density of states at Fermi energy : 0.2333383535E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5010167594E-01
+ from k-point 20 to k-point 11
+Estimated direct band gap : 0.6688844623E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235446578
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.49011497 ( 0.1369844164E-02)
+ species : 2 (As)
+ atom 1 : 31.27443845 ( 0.2833073329E-03)
+ total in muffin-tins : 60.76455342
+ total calculated charge : 63.98491377
+ total charge : 64.00000000
+ error : 0.1508622979E-01
+
+RMS change in Kohn-Sham potential (target) : 0.9176606987E-03 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.5421622434E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 23.31
+
++--------------------+
+| Loop number : 14 |
++--------------------+
+
+Energies :
+ Fermi : 0.192886712211
+ sum of eigenvalues : -2422.40299965
+ electron kinetic : 4294.65166863
+ core electron kinetic : 3978.34273624
+ Coulomb : -8340.30284109
+ Coulomb potential : -6509.46745673
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79613772
+ Hartree : 1394.66434049
+ Madelung : -5085.56911273
+ xc potential : -207.587211539
+ exchange : -156.471260552
+ correlation : -3.12402381765
+ electron entropic : -0.604889903916E-13
+ total energy : -4205.24645684
+
+Density of states at Fermi energy : 0.2321528051E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5011185589E-01
+ from k-point 20 to k-point 17
+Estimated direct band gap : 0.6689431074E-01
+ at k-point 20
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235423197
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.49012236 ( 0.1370037262E-02)
+ species : 2 (As)
+ atom 1 : 31.27445445 ( 0.2833380587E-03)
+ total in muffin-tins : 60.76457680
+ total calculated charge : 63.98491504
+ total charge : 64.00000000
+ error : 0.1508496431E-01
+
+RMS change in Kohn-Sham potential (target) : 0.3039846673E-03 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.2452343386E-01 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 24.97
+
++--------------------+
+| Loop number : 15 |
++--------------------+
+
+Energies :
+ Fermi : 0.192949270368
+ sum of eigenvalues : -2422.39892414
+ electron kinetic : 4294.65545680
+ core electron kinetic : 3978.34424795
+ Coulomb : -8340.30276673
+ Coulomb potential : -6509.46716168
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79628405
+ Hartree : 1394.66456118
+ Madelung : -5085.56918589
+ xc potential : -207.587219265
+ exchange : -156.471265619
+ correlation : -3.12402349461
+ electron entropic : -0.603673936891E-13
+ total energy : -4205.24259904
+
+Density of states at Fermi energy : 0.2316641608E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5011606931E-01
+ from k-point 1 to k-point 17
+Estimated direct band gap : 0.6689665705E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235414319
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.49012491 ( 0.1370106584E-02)
+ species : 2 (As)
+ atom 1 : 31.27446077 ( 0.2833497049E-03)
+ total in muffin-tins : 60.76458568
+ total calculated charge : 63.98491538
+ total charge : 64.00000000
+ error : 0.1508461751E-01
+
+RMS change in Kohn-Sham potential (target) : 0.8670842925E-04 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.9988653925E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 26.63
+
++--------------------+
+| Loop number : 16 |
++--------------------+
+
+Energies :
+ Fermi : 0.192968214571
+ sum of eigenvalues : -2422.39766034
+ electron kinetic : 4294.65663162
+ core electron kinetic : 3978.34476160
+ Coulomb : -8340.30272993
+ Coulomb potential : -6509.46707156
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79630058
+ Hartree : 1394.66461451
+ Madelung : -5085.56919415
+ xc potential : -207.587220394
+ exchange : -156.471266399
+ correlation : -3.12402333626
+ electron entropic : -0.603225718856E-13
+ total energy : -4205.24138805
+
+Density of states at Fermi energy : 0.2314827737E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5011763632E-01
+ from k-point 1 to k-point 11
+Estimated direct band gap : 0.6689748618E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235411327
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.49012507 ( 0.1370127853E-02)
+ species : 2 (As)
+ atom 1 : 31.27446360 ( 0.2833534033E-03)
+ total in muffin-tins : 60.76458867
+ total calculated charge : 63.98491544
+ total charge : 64.00000000
+ error : 0.1508455503E-01
+
+RMS change in Kohn-Sham potential (target) : 0.2084755946E-04 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.3708152844E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 28.31
+
++--------------------+
+| Loop number : 17 |
++--------------------+
+
+Energies :
+ Fermi : 0.192973239083
+ sum of eigenvalues : -2422.39734541
+ electron kinetic : 4294.65691810
+ core electron kinetic : 3978.34487971
+ Coulomb : -8340.30275010
+ Coulomb potential : -6509.46704010
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79637237
+ Hartree : 1394.66466614
+ Madelung : -5085.56923005
+ xc potential : -207.587223418
+ exchange : -156.471268707
+ correlation : -3.12402329665
+ electron entropic : -0.603086299170E-13
+ total energy : -4205.24112400
+
+Density of states at Fermi energy : 0.2314292061E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5011809956E-01
+ from k-point 1 to k-point 11
+Estimated direct band gap : 0.6689769868E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235410106
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.49012586 ( 0.1370132340E-02)
+ species : 2 (As)
+ atom 1 : 31.27446404 ( 0.2833544132E-03)
+ total in muffin-tins : 60.76458989
+ total calculated charge : 63.98491544
+ total charge : 64.00000000
+ error : 0.1508455715E-01
+
+RMS change in Kohn-Sham potential (target) : 0.4354685472E-05 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.1191091284E-02 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 29.97
+
++--------------------+
+| Loop number : 18 |
++--------------------+
+
+Energies :
+ Fermi : 0.192974371478
+ sum of eigenvalues : -2422.39724892
+ electron kinetic : 4294.65701184
+ core electron kinetic : 3978.34492922
+ Coulomb : -8340.30270921
+ Coulomb potential : -6509.46704069
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79629000
+ Hartree : 1394.66462466
+ Madelung : -5085.56918886
+ xc potential : -207.587220073
+ exchange : -156.471266232
+ correlation : -3.12402324347
+ electron entropic : -0.603033330897E-13
+ total energy : -4205.24098684
+
+Density of states at Fermi energy : 0.2314077765E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5011828494E-01
+ from k-point 1 to k-point 11
+Estimated direct band gap : 0.6689778832E-01
+ at k-point 20
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235409957
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.49012485 ( 0.1370135665E-02)
+ species : 2 (As)
+ atom 1 : 31.27446520 ( 0.2833546007E-03)
+ total in muffin-tins : 60.76459004
+ total calculated charge : 63.98491544
+ total charge : 64.00000000
+ error : 0.1508456276E-01
+
+RMS change in Kohn-Sham potential (target) : 0.1288825644E-05 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.4349306009E-03 ( 0.1000000000E-03)
+
+Time (CPU seconds) : 31.67
+
++--------------------+
+| Loop number : 19 |
++--------------------+
+
+Energies :
+ Fermi : 0.192974634514
+ sum of eigenvalues : -2422.39725203
+ electron kinetic : 4294.65700303
+ core electron kinetic : 3978.34493502
+ Coulomb : -8340.30274151
+ Coulomb potential : -6509.46703198
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79636331
+ Hartree : 1394.66466566
+ Madelung : -5085.56922552
+ xc potential : -207.587223079
+ exchange : -156.471268491
+ correlation : -3.12402326458
+ electron entropic : -0.603053520001E-13
+ total energy : -4205.24103024
+
+Density of states at Fermi energy : 0.2314131119E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5011823879E-01
+ from k-point 1 to k-point 17
+Estimated direct band gap : 0.6689773878E-01
+ at k-point 20
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235409658
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.49012634 ( 0.1370133935E-02)
+ species : 2 (As)
+ atom 1 : 31.27446400 ( 0.2833548319E-03)
+ total in muffin-tins : 60.76459034
+ total calculated charge : 63.98491543
+ total charge : 64.00000000
+ error : 0.1508456606E-01
+
+RMS change in Kohn-Sham potential (target) : 0.7489122383E-06 ( 0.1000000000E-05)
+Absolute change in total energy (target) : 0.6533653323E-04 ( 0.1000000000E-03)
+
+Convergence targets achieved
+
+Time (CPU seconds) : 33.29
+
++--------------------+
+| Loop number : 20 |
++--------------------+
+
+Energies :
+ Fermi : 0.192974619990
+ sum of eigenvalues : -2422.39725359
+ electron kinetic : 4294.65700027
+ core electron kinetic : 3978.34493026
+ Coulomb : -8340.30274267
+ Coulomb potential : -6509.46703064
+ nuclear-nuclear : -436.171043865
+ electron-nuclear : -9298.79636696
+ Hartree : 1394.66466816
+ Madelung : -5085.56922735
+ xc potential : -207.587223212
+ exchange : -156.471268602
+ correlation : -3.12402325725
+ electron entropic : -0.603033830200E-13
+ total energy : -4205.24103426
+
+Density of states at Fermi energy : 0.2314051307E-08
+ (states/Hartree/unit cell)
+
+Estimated indirect band gap : 0.5011830783E-01
+ from k-point 1 to k-point 17
+Estimated direct band gap : 0.6689778213E-01
+ at k-point 1
+
+Charges :
+ core : 36.00000000
+ valence : 28.00000000
+ interstitial : 3.235409383
+ muffin-tins (core leakage)
+ species : 1 (Ga)
+ atom 1 : 29.49012548 ( 0.1370133804E-02)
+ species : 2 (As)
+ atom 1 : 31.27446513 ( 0.2833545560E-03)
+ total in muffin-tins : 60.76459062
+ total calculated charge : 63.98491543
+ total charge : 64.00000000
+ error : 0.1508456639E-01
+
++------------------------------+
+| Self-consistent loop stopped |
++------------------------------+
+
+Wrote STATE.OUT
+
+Timings (CPU seconds) :
+ initialisation : 1.59
+ Hamiltonian and overlap matrix set up : 7.54
+ first-variational eigenvalue equation : 11.02
+ charge density calculation : 11.97
+ potential calculation : 2.89
+ total : 35.01
+
++----------------------------+
+| Elk version 4.0.15 stopped |
++----------------------------+
diff --git a/test/examples/GaAs/INFO.OUT.annotate b/test/examples/GaAs/INFO.OUT.annotate
new file mode 100644
index 0000000000000000000000000000000000000000..24f3aaceb17c657cdcc5f29090570bfc0643ef0f
--- /dev/null
+++ b/test/examples/GaAs/INFO.OUT.annotate
@@ -0,0 +1,1086 @@
+# this file contains ANSI colors; use 'less -R' to view it
+ parser_elk.py:0164 root matcher no|+----------------------------+
+ parser_elk.py:0164 header p_start|[7m| Elk version [31m4.0.15[39;49m started [27m|[0m
+ parser_elk.py:0164 header no|+----------------------------+
+ parser_elk.py:0164 header no|
+ parser_elk.py:0164 header no|Date (YYYY-MM-DD) : 2016-08-04
+ parser_elk.py:0164 header no|Time (hh:mm:ss) : 11:48:38
+ parser_elk.py:0164 header no|
+ parser_elk.py:0164 header no|All units are atomic (Hartree, Bohr, etc.)
+ parser_elk.py:0164 header no|
+ parser_elk.py:0164 header no|+-------------------------------------------------+
+ parser_elk.py:0106 input start|[7m| Ground-state run starting from atomic densities |
+[27m parser_elk.py:0106 input no|+-------------------------------------------------+
+ parser_elk.py:0106 input no|
+ parser_elk.py:0066 UNNAMED p_start|[7mLattice vectors :[27m[0m
+ parser_elk.py:0066 UNNAMED p_start|[7m [31m5.343500000[39;49m [31m5.343500000[39;49m [31m0.000000000[39;49m[27m [0m
+ parser_elk.py:0066 UNNAMED p_start|[7m [31m5.343500000[39;49m [31m0.000000000[39;49m [31m5.343500000[39;49m[27m [0m
+ parser_elk.py:0066 UNNAMED p_start|[7m [31m0.000000000[39;49m [31m5.343500000[39;49m [31m5.343500000[39;49m[27m [0m
+ parser_elk.py:0066 UNNAMED no|
+ parser_elk.py:0072 UNNAMED p_start|[7mReciprocal lattice vectors :[27m[0m
+ parser_elk.py:0072 UNNAMED p_start|[7m [31m0.5879278850[39;49m [31m0.5879278850[39;49m [31m-0.5879278850[39;49m[27m [0m
+ parser_elk.py:0072 UNNAMED p_start|[7m [31m0.5879278850[39;49m [31m-0.5879278850[39;49m [31m0.5879278850[39;49m[27m [0m
+ parser_elk.py:0072 UNNAMED p_start|[7m [31m-0.5879278850[39;49m [31m0.5879278850[39;49m [31m0.5879278850[39;49m[27m [0m
+ parser_elk.py:0072 UNNAMED no|
+ parser_elk.py:0074 UNNAMED p_start|[7mUnit cell volume : [31m305.1458282[39;49m[27m [0m
+ parser_elk.py:0075 UNNAMED p_start|[7mBrillouin zone volume : [31m0.8128907248[39;49m[27m [0m
+ parser_elk.py:0075 UNNAMED no|
+ parser_elk.py:0082 UNNAMED p_start|[7mSpecies : 1 ([31mGa[39;49m)[27m[0m
+ parser_elk.py:0082 UNNAMED no| parameters loaded from : Ga.in
+ parser_elk.py:0082 UNNAMED no| name : gallium
+ parser_elk.py:0082 UNNAMED no| nuclear charge : -31.00000000
+ parser_elk.py:0082 UNNAMED no| electronic charge : 31.00000000
+ parser_elk.py:0082 UNNAMED no| atomic mass : 127097.2538
+ parser_elk.py:0078 UNNAMED p_start|[7m muffin-tin radius : [31m2.288803373[39;49m[27m [0m
+ parser_elk.py:0079 UNNAMED p_start|[7m number of radial points in muffin-tin : [31m497[39;49m[27m[0m
+ parser_elk.py:0079 UNNAMED no| number on inner part of muffin-tin : 349
+ parser_elk.py:0082 UNNAMED start|[7m atomic positions (lattice), magnetic fields (Cartesian) :
+[27m parser_elk.py:0082 UNNAMED p_start|[7m [31m1[39;49m : [31m0.00000000[39;49m [31m0.00000000[39;49m [31m0.00000000[39;49m[27m 0.00000000 0.00000000 0.00000000[0m
+ parser_elk.py:0082 UNNAMED no|
+ parser_elk.py:0082 UNNAMED p_start|[7mSpecies : 2 ([31mAs[39;49m)[27m[0m
+ parser_elk.py:0082 UNNAMED no| parameters loaded from : As.in
+ parser_elk.py:0082 UNNAMED no| name : arsenic
+ parser_elk.py:0082 UNNAMED no| nuclear charge : -33.00000000
+ parser_elk.py:0082 UNNAMED no| electronic charge : 33.00000000
+ parser_elk.py:0082 UNNAMED no| atomic mass : 136573.7219
+ parser_elk.py:0078 UNNAMED p_start|[7m muffin-tin radius : [31m2.288803373[39;49m[27m [0m
+ parser_elk.py:0079 UNNAMED p_start|[7m number of radial points in muffin-tin : [31m497[39;49m[27m[0m
+ parser_elk.py:0079 UNNAMED no| number on inner part of muffin-tin : 349
+ parser_elk.py:0082 UNNAMED start|[7m atomic positions (lattice), magnetic fields (Cartesian) :
+[27m parser_elk.py:0082 UNNAMED p_start|[7m [31m1[39;49m : [31m0.25000000[39;49m [31m0.25000000[39;49m [31m0.25000000[39;49m[27m 0.00000000 0.00000000 0.00000000[0m
+ parser_elk.py:0082 UNNAMED no|
+ parser_elk.py:0082 UNNAMED no|Total number of atoms per unit cell : 2
+ parser_elk.py:0082 UNNAMED no|
+ parser_elk.py:0082 UNNAMED no|Spin treatment :
+ parser_elk.py:0082 UNNAMED no| spin-unpolarised
+ parser_elk.py:0082 UNNAMED no|
+ parser_elk.py:0082 UNNAMED no|Number of Bravais lattice symmetries : 48
+ parser_elk.py:0082 UNNAMED no|Number of crystal symmetries : 24
+ parser_elk.py:0082 UNNAMED no|Crystal has no inversion symmetry
+ parser_elk.py:0082 UNNAMED no|Complex Hermitian eigensolver will be used
+ parser_elk.py:0082 UNNAMED no|
+ parser_elk.py:0085 UNNAMED p_start|[7mk-point grid : [31m4[39;49m [31m4[39;49m [31m4[39;49m[27m[0m
+ parser_elk.py:0086 UNNAMED p_start|[7mk-point offset : [31m0.5000000000[39;49m [31m0.5000000000[39;49m [31m0.5000000000[39;49m[27m [0m
+ parser_elk.py:0086 UNNAMED no|k-point set is reduced with full crystal symmetry group
+ parser_elk.py:0087 UNNAMED p_start|[7mTotal number of k-points : [31m20[39;49m[27m[0m
+ parser_elk.py:0087 UNNAMED no|
+ parser_elk.py:0088 UNNAMED p_start|[7mMuffin-tin radius times maximum |G+k| : [31m7.000000000[39;49m[27m [0m
+ parser_elk.py:0088 UNNAMED no| using average radius
+ parser_elk.py:0089 UNNAMED p_start|[7mMaximum |G+k| for APW functions : [31m3.058366692[39;49m[27m [0m
+ parser_elk.py:0089 UNNAMED no|Maximum (1/2)|G+k|^2 : 4.676803412
+ parser_elk.py:0090 UNNAMED p_start|[7mMaximum |G| for potential and density : [31m12.00000000[39;49m[27m [0m
+ parser_elk.py:0090 UNNAMED no|Constant for pseudocharge density : 7
+ parser_elk.py:0090 UNNAMED no|Radial integration step length : 4
+ parser_elk.py:0090 UNNAMED no|
+ parser_elk.py:0091 UNNAMED p_start|[7mG-vector grid sizes : [31m30[39;49m [31m30[39;49m [31m30[39;49m[27m[0m
+ parser_elk.py:0092 UNNAMED p_start|[7mNumber of G-vectors : [31m8873[39;49m[27m[0m
+ parser_elk.py:0092 UNNAMED no|
+ parser_elk.py:0095 UNNAMED start|[7mMaximum angular momentum used for
+[27m parser_elk.py:0095 UNNAMED p_start|[7m APW functions : [31m8[39;49m[27m[0m
+ parser_elk.py:0095 UNNAMED no| H and O matrix elements outer loop : 7
+ parser_elk.py:0095 UNNAMED no| outer part of muffin-tin : 7
+ parser_elk.py:0095 UNNAMED no| inner part of muffin-tin : 3
+ parser_elk.py:0095 UNNAMED no|
+ parser_elk.py:0097 UNNAMED p_start|[7mTotal nuclear charge : [31m-64.00000000[39;49m[27m [0m
+ parser_elk.py:0098 UNNAMED p_start|[7mTotal core charge : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0099 UNNAMED p_start|[7mTotal valence charge : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0099 UNNAMED no|Total excess charge : 0.000000000
+ parser_elk.py:0100 UNNAMED p_start|[7mTotal electronic charge : [31m64.00000000[39;49m[27m [0m
+ parser_elk.py:0100 UNNAMED no|
+ parser_elk.py:0101 UNNAMED p_start|[7mEffective Wigner radius, r_s : [31m1.044110070[39;49m[27m [0m
+ parser_elk.py:0101 UNNAMED no|
+ parser_elk.py:0102 UNNAMED p_start|[7mNumber of empty states : [31m8[39;49m[27m[0m
+ parser_elk.py:0103 UNNAMED p_start|[7mTotal number of valence states : [31m23[39;49m[27m[0m
+ parser_elk.py:0104 UNNAMED p_start|[7mTotal number of core states : [31m36[39;49m[27m[0m
+ parser_elk.py:0104 UNNAMED no|
+ parser_elk.py:0105 UNNAMED p_start|[7mTotal number of local-orbitals : [31m29[39;49m[27m[0m
+ parser_elk.py:0105 UNNAMED no|
+ parser_elk.py:0105 UNNAMED no|Exchange-correlation functional : 20 0 0
+ parser_elk.py:0105 UNNAMED no| Perdew-Burke-Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
+ parser_elk.py:0105 UNNAMED no| Generalised gradient approximation (GGA)
+ parser_elk.py:0105 UNNAMED no|
+ parser_elk.py:0105 UNNAMED no|Smearing type : 3
+ parser_elk.py:0105 UNNAMED no| Fermi-Dirac
+ parser_elk.py:0106 UNNAMED p_start|[7mSmearing width : [31m0.1000000000[39;49m[27mE-02[0m
+ parser_elk.py:0106 UNNAMED no|Effective electronic temperature (K) : 315.7750425
+ parser_elk.py:0106 UNNAMED no|
+ parser_elk.py:0106 UNNAMED no|Mixing type : 1
+ parser_elk.py:0106 UNNAMED no| Adaptive linear mixing
+ parser_elk.py:0106 UNNAMED no|
+ parser_elk.py:0106 UNNAMED no|Density and potential initialised from atomic data
+ parser_elk.py:0106 UNNAMED no|
+ parser_elk.py:0106 UNNAMED no|+------------------------------+
+ parser_elk.py:0164 ation iteration p_start|[7m| Self-consistent loop started |[27m[0m
+ parser_elk.py:0164 ation iteration no|+------------------------------+
+ parser_elk.py:0164 ation iteration no|
+ parser_elk.py:0164 ation iteration no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 1 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.103912858870[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2428.42812806[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4289.06062767[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.42831593[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.77977594[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.89402314[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9299.32344101[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.71470893[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.83276437[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.594732594[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.480584778[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12339109025[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.427409804200[39;49m[27mE-14[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4211.32312414[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.1483489397[39;49m[27mE-09[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5561317173[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.7077749115[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.216153569[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.39239520 ( 0.1309304224E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.39145123 ( 0.2685232490E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.78384643
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98389866
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1610134276E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 3.39
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 2 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.113050294077[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2427.81934370[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4289.62694811[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.26025586[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.75352856[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.84953122[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9299.31543817[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.73295347[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.82876295[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.596760585[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.481613040[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12357867725[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.917903729092[39;49m[27mE-14[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4210.73177217[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.3276842251[39;49m[27mE-09[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5402772233[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6971729677[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.221360424[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.41397254 ( 0.1309767761E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.36466704 ( 0.2707427997E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.77863958
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98400635
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1599365464E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2720308130 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.5913519696 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 5.03
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 3 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.125226169836[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2426.99525441[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4290.39576725[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.13256280[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.69445941[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.79399425[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9299.25283684[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.72942129[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.79746228[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.597027410[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.481196119[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12377475014[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.213584817709[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4209.90366303[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.7870672863[39;49m[27mE-09[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5227519386[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6853352073[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.227315498[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.43874665 ( 0.1313031055E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.33393786 ( 0.2734658073E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.77268450
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98414862
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1585137696E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2320673674 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.9759471317 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 6.77
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 4 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.138846782672[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2426.06243917[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4291.26816408[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.06043195[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.60289329[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.73603019[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9299.12766866[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.69581924[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.73487820[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.594573053[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.478724430[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12392042234[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.425294295925[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4208.93737407[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.1609669913[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5084425226[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 11
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6755007330[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.232445000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.46030000 ( 0.1319981175E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.30725500 ( 0.2759858889E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76755500
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98430640
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1569360113E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1870972553 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 1.210275745 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 8.46
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 5 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.152287512644[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2425.13825426[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4292.13207645[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.04641880[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.50189600[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.67961217[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.98209210[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.65123996[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.66208991[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.590718532[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.475269779[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12399849689[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.646237047188[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4207.96908783[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2486736905[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.4997436367[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 20 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6693139541[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 20
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235761991[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.47515455 ( 0.1330071008E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.28908346 ( 0.2780209623E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76423801
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98446240
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1553760239E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1419619023 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 1.270855177 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 10.13
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 6 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.164273433023[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2424.31985195[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4292.89310959[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.07713950[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.42064065[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.62518314[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.87401043[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.62441364[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.60804908[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587778394[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.472605686[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402902401[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.764730606067[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4207.12416577[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2962663821[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.4962412963[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 11
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6665863704[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 20
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.237167444[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.48346620 ( 0.1341064718E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27936636 ( 0.2795771996E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76283256
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98460094
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1539905938E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1008899488 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 1.162635848 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 11.73
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 7 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.174043676786[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2423.66082158[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4293.50062163[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.13102454[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.36998272[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.57473557[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.82314214[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.62420328[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.58261494[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.586707640[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471457745[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12403822291[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.773048374875[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4206.46485706[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2996171483[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.4960163641[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6661118321[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.237244671[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.48739828 ( 0.1350723800E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27535705 ( 0.2807753185E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76275533
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98471263
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1528737077E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.6685216239E-01 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.9499676753 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 13.39
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 8 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.181358541756[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2423.17137047[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4293.94836058[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.19002186[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.34099756[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.53299448[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.80691291[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.63695922[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.57450032[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.586736566[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471237683[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12403907618[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.731096362933[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.98791375[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2827233808[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.4971770891[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 11
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6666574273[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.236759883[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.48905180 ( 0.1358073556E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27418831 ( 0.2816818322E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76324012
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98479484
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1520515711E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.4109847406E-01 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.7144352330 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 15.05
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 9 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.186385084355[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.83534330[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.25492438[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.24332858[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.32289390[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.50334735[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.80035272[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.64850269[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.57122023[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.586920329[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471218916[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12403572243[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.684173303364[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.66322416[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2638736548[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.4985570695[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6674331815[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.236233187[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.48968989 ( 0.1363204830E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27407692 ( 0.2823551615E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76376681
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98484995
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1515005410E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2330335453E-01 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.5032983914 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 16.62
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 10 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.189543784634[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.62429947[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.44784661[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.28501561[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.31196288[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.48511506[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79672298[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.65580396[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56940535[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587031027[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471209427[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12403138997[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.648892494441[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.45935709[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2497340217[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.4996585568[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6680803389[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235851505[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.48993559 ( 0.1366477235E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27421291 ( 0.2828114277E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76414850
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98488335
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1511665095E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1210408578E-01 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.3296916727 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 18.26
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 11 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.191349521352[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.50425415[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.55806035[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.31331800[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.30645961[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.47520195[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79562953[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.66021379[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56885863[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587112550[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471221482[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402802315[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.626717162913[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.34364876[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2408697562[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5003813406[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 11
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6685094283[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235622535[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.49004379 ( 0.1368378164E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27433368 ( 0.2830863712E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76437746
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98490147
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1509853453E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.5713882266E-02 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.1981312457 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 19.96
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 12 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.192277063706[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.44270150[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.61485380[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.33011609[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.30405261[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.47038999[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79562750[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.66261876[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56885762[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587165308[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471238103[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402580563[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.614278437304[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.28446273[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2358903406[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5007992152[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6687568805[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 20
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235502754[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.49009354 ( 0.1369377190E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27440371 ( 0.2832349796E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76449725
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98491015
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1508984596E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2427882529E-02 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.1087188449 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 21.66
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 13 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.192706910758[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.41447744[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.64100252[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.33881148[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.30315154[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.46828295[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79593240[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.66382473[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56901006[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587197018[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471252683[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402451408[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.607892575671[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.25742621[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2333383535[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5010167594[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 20 to k-point 11
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6688844623[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235446578[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.49011497 ( 0.1369844164E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27443845 ( 0.2833073329E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76455342
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98491377
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1508622979E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.9176606987E-03 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.5421622434E-01 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 23.31
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 14 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.192886712211[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.40299965[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.65166863[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.34273624[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.30284109[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.46745673[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79613772[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.66434049[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56911273[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587211539[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471260552[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402381765[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.604889903916[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.24645684[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2321528051[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5011185589[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 20 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6689431074[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 20
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235423197[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.49012236 ( 0.1370037262E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27445445 ( 0.2833380587E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76457680
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98491504
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1508496431E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.3039846673E-03 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.2452343386E-01 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 24.97
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 15 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.192949270368[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.39892414[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.65545680[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.34424795[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.30276673[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.46716168[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79628405[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.66456118[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56918589[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587219265[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471265619[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402349461[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.603673936891[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.24259904[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2316641608[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5011606931[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6689665705[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235414319[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.49012491 ( 0.1370106584E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27446077 ( 0.2833497049E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76458568
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98491538
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1508461751E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.8670842925E-04 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.9988653925E-02 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 26.63
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 16 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.192968214571[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.39766034[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.65663162[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.34476160[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.30272993[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.46707156[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79630058[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.66461451[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56919415[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587220394[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471266399[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402333626[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.603225718856[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.24138805[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2314827737[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5011763632[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 11
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6689748618[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235411327[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.49012507 ( 0.1370127853E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27446360 ( 0.2833534033E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76458867
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98491544
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1508455503E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.2084755946E-04 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.3708152844E-02 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 28.31
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 17 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.192973239083[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.39734541[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.65691810[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.34487971[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.30275010[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.46704010[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79637237[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.66466614[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56923005[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587223418[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471268707[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402329665[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.603086299170[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.24112400[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2314292061[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5011809956[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 11
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6689769868[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235410106[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.49012586 ( 0.1370132340E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27446404 ( 0.2833544132E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76458989
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98491544
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1508455715E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.4354685472E-05 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.1191091284E-02 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 29.97
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 18 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.192974371478[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.39724892[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.65701184[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.34492922[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.30270921[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.46704069[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79629000[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.66462466[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56918886[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587220073[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471266232[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402324347[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.603033330897[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.24098684[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2314077765[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5011828494[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 11
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6689778832[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 20
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235409957[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.49012485 ( 0.1370135665E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27446520 ( 0.2833546007E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76459004
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98491544
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1508456276E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.1288825644E-05 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.4349306009E-03 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 31.67
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 19 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.192974634514[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.39725203[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.65700303[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.34493502[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.30274151[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.46703198[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79636331[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.66466566[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56922552[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587223079[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471268491[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402326458[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.603053520001[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.24103024[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2314131119[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5011823879[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6689773878[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 20
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235409658[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.49012634 ( 0.1370133935E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27446400 ( 0.2833548319E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76459034
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98491543
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1508456606E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|RMS change in Kohn-Sham potential (target) : 0.7489122383E-06 ( 0.1000000000E-05)
+ parser_elk.py:0138 UNNAMED no|Absolute change in total energy (target) : 0.6533653323E-04 ( 0.1000000000E-03)
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Convergence targets achieved
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Time (CPU seconds) : 33.29
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+--------------------+
+ parser_elk.py:0138 scfi totE p_start|[7m| Loop number :[27m 20 |[0m
+ parser_elk.py:0138 scfi totE no|+--------------------+
+ parser_elk.py:0138 scfi totE no|
+ parser_elk.py:0138 scfi totE no|Energies :
+ parser_elk.py:0118 UNNAMED p_start|[7m Fermi : [31m0.192974619990[39;49m[27m [0m
+ parser_elk.py:0119 UNNAMED p_start|[7m sum of eigenvalues : [31m-2422.39725359[39;49m[27m [0m
+ parser_elk.py:0120 UNNAMED p_start|[7m electron kinetic : [31m4294.65700027[39;49m[27m [0m
+ parser_elk.py:0121 UNNAMED p_start|[7m core electron kinetic : [31m3978.34493026[39;49m[27m [0m
+ parser_elk.py:0122 UNNAMED p_start|[7m Coulomb : [31m-8340.30274267[39;49m[27m [0m
+ parser_elk.py:0123 UNNAMED p_start|[7m Coulomb potential : [31m-6509.46703064[39;49m[27m [0m
+ parser_elk.py:0124 UNNAMED p_start|[7m nuclear-nuclear : [31m-436.171043865[39;49m[27m [0m
+ parser_elk.py:0125 UNNAMED p_start|[7m electron-nuclear : [31m-9298.79636696[39;49m[27m [0m
+ parser_elk.py:0126 UNNAMED p_start|[7m Hartree : [31m1394.66466816[39;49m[27m [0m
+ parser_elk.py:0127 UNNAMED p_start|[7m Madelung : [31m-5085.56922735[39;49m[27m [0m
+ parser_elk.py:0128 UNNAMED p_start|[7m xc potential : [31m-207.587223212[39;49m[27m [0m
+ parser_elk.py:0129 UNNAMED p_start|[7m exchange : [31m-156.471268602[39;49m[27m [0m
+ parser_elk.py:0130 UNNAMED p_start|[7m correlation : [31m-3.12402325725[39;49m[27m [0m
+ parser_elk.py:0131 UNNAMED p_start|[7m electron entropic : [31m-0.603033830200[39;49m[27mE-13[0m
+ parser_elk.py:0132 UNNAMED p_start|[7m total energy : [31m-4205.24103426[39;49m[27m [0m
+ parser_elk.py:0132 UNNAMED no|
+ parser_elk.py:0133 UNNAMED p_start|[7mDensity of states at Fermi energy : [31m0.2314051307[39;49m[27mE-08[0m
+ parser_elk.py:0133 UNNAMED no| (states/Hartree/unit cell)
+ parser_elk.py:0133 UNNAMED no|
+ parser_elk.py:0134 UNNAMED p_start|[7mEstimated indirect band gap : [31m0.5011830783[39;49m[27mE-01[0m
+ parser_elk.py:0134 UNNAMED no| from k-point 1 to k-point 17
+ parser_elk.py:0135 UNNAMED p_start|[7mEstimated direct band gap : [31m0.6689778213[39;49m[27mE-01[0m
+ parser_elk.py:0135 UNNAMED no| at k-point 1
+ parser_elk.py:0135 UNNAMED no|
+ parser_elk.py:0135 UNNAMED no|Charges :
+ parser_elk.py:0136 UNNAMED p_start|[7m core : [31m36.00000000[39;49m[27m [0m
+ parser_elk.py:0137 UNNAMED p_start|[7m valence : [31m28.00000000[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED p_start|[7m interstitial : [31m3.235409383[39;49m[27m [0m
+ parser_elk.py:0138 UNNAMED no| muffin-tins (core leakage)
+ parser_elk.py:0138 UNNAMED no| species : 1 (Ga)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 29.49012548 ( 0.1370133804E-02)
+ parser_elk.py:0138 UNNAMED no| species : 2 (As)
+ parser_elk.py:0138 UNNAMED no| atom 1 : 31.27446513 ( 0.2833545560E-03)
+ parser_elk.py:0138 UNNAMED no| total in muffin-tins : 60.76459062
+ parser_elk.py:0138 UNNAMED no| total calculated charge : 63.98491543
+ parser_elk.py:0138 UNNAMED no| total charge : 64.00000000
+ parser_elk.py:0138 UNNAMED no| error : 0.1508456639E-01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+------------------------------+
+ parser_elk.py:0138 UNNAMED no|| Self-consistent loop stopped |
+ parser_elk.py:0138 UNNAMED no|+------------------------------+
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Wrote STATE.OUT
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|Timings (CPU seconds) :
+ parser_elk.py:0138 UNNAMED no| initialisation : 1.59
+ parser_elk.py:0138 UNNAMED no| Hamiltonian and overlap matrix set up : 7.54
+ parser_elk.py:0138 UNNAMED no| first-variational eigenvalue equation : 11.02
+ parser_elk.py:0138 UNNAMED no| charge density calculation : 11.97
+ parser_elk.py:0138 UNNAMED no| potential calculation : 2.89
+ parser_elk.py:0138 UNNAMED no| total : 35.01
+ parser_elk.py:0138 UNNAMED no|
+ parser_elk.py:0138 UNNAMED no|+----------------------------+
+ parser_elk.py:0138 UNNAMED no|| Elk version 4.0.15 stopped |
+ parser_elk.py:0138 UNNAMED no|+----------------------------+
diff --git a/test/examples/GaAs/KPOINTS.OUT b/test/examples/GaAs/KPOINTS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..e261ac4876df2112f8d5d1a69ddb9446f9f0a5de
--- /dev/null
+++ b/test/examples/GaAs/KPOINTS.OUT
@@ -0,0 +1,21 @@
+ 20 : nkpt; k-point, vkl, wkpt, nmat below
+ 1 0.1250000000 0.1250000000 0.1250000000 0.1562500000E-01 182
+ 2 0.3750000000 0.1250000000 0.1250000000 0.4687500000E-01 178
+ 3 0.6250000000 0.1250000000 0.1250000000 0.4687500000E-01 178
+ 4 0.8750000000 0.1250000000 0.1250000000 0.4687500000E-01 177
+ 5 0.3750000000 0.3750000000 0.1250000000 0.4687500000E-01 172
+ 6 0.6250000000 0.3750000000 0.1250000000 0.9375000000E-01 175
+ 7 0.8750000000 0.3750000000 0.1250000000 0.9375000000E-01 177
+ 8 0.6250000000 0.6250000000 0.1250000000 0.4687500000E-01 175
+ 9 0.8750000000 0.6250000000 0.1250000000 0.9375000000E-01 177
+ 10 0.8750000000 0.8750000000 0.1250000000 0.4687500000E-01 177
+ 11 0.3750000000 0.3750000000 0.3750000000 0.1562500000E-01 176
+ 12 0.6250000000 0.3750000000 0.3750000000 0.4687500000E-01 179
+ 13 0.8750000000 0.3750000000 0.3750000000 0.4687500000E-01 175
+ 14 0.6250000000 0.6250000000 0.3750000000 0.4687500000E-01 179
+ 15 0.8750000000 0.6250000000 0.3750000000 0.9375000000E-01 175
+ 16 0.8750000000 0.8750000000 0.3750000000 0.4687500000E-01 178
+ 17 0.6250000000 0.6250000000 0.6250000000 0.1562500000E-01 176
+ 18 0.8750000000 0.6250000000 0.6250000000 0.4687500000E-01 172
+ 19 0.8750000000 0.8750000000 0.6250000000 0.4687500000E-01 178
+ 20 0.8750000000 0.8750000000 0.8750000000 0.1562500000E-01 182
diff --git a/test/examples/GaAs/LATTICE.OUT b/test/examples/GaAs/LATTICE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..48caaa831e4ee36a54c5ad48067d956611b9d085
--- /dev/null
+++ b/test/examples/GaAs/LATTICE.OUT
@@ -0,0 +1,41 @@
+
++----------------------------+
+| Real-space lattice vectors |
++----------------------------+
+
+vector a1 : 5.343500000 5.343500000 0.000000000
+vector a2 : 5.343500000 0.000000000 5.343500000
+vector a3 : 0.000000000 5.343500000 5.343500000
+
+Stored column-wise as a matrix :
+ 5.343500000 5.343500000 0.000000000
+ 5.343500000 0.000000000 5.343500000
+ 0.000000000 5.343500000 5.343500000
+
+Inverse of matrix :
+ 0.9357162908E-01 0.9357162908E-01 -0.9357162908E-01
+ 0.9357162908E-01 -0.9357162908E-01 0.9357162908E-01
+ -0.9357162908E-01 0.9357162908E-01 0.9357162908E-01
+
+Unit cell volume : 305.1458282
+
+
++----------------------------------+
+| Reciprocal-space lattice vectors |
++----------------------------------+
+
+vector b1 : 0.5879278850 0.5879278850 -0.5879278850
+vector b2 : 0.5879278850 -0.5879278850 0.5879278850
+vector b3 : -0.5879278850 0.5879278850 0.5879278850
+
+Stored column-wise as a matrix :
+ 0.5879278850 0.5879278850 -0.5879278850
+ 0.5879278850 -0.5879278850 0.5879278850
+ -0.5879278850 0.5879278850 0.5879278850
+
+Inverse of matrix :
+ 0.8504444384 0.8504444384 -0.000000000
+ 0.8504444384 -0.000000000 0.8504444384
+ -0.000000000 0.8504444384 0.8504444384
+
+Brillouin zone volume : 0.8128907248
diff --git a/test/examples/GaAs/LINENGY.OUT b/test/examples/GaAs/LINENGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..723051e0a07e4cbd757acfb4c68f4b648c70a5b6
--- /dev/null
+++ b/test/examples/GaAs/LINENGY.OUT
@@ -0,0 +1,47 @@
+
+Species : 1 (Ga), atom : 1
+ APW functions :
+ l = 0, energy derivative = 0 : 0.1500000000
+ l = 1, energy derivative = 0 : 0.1500000000
+ l = 2, energy derivative = 0 : 0.1500000000
+ l = 3, energy derivative = 0 : 0.1500000000
+ l = 4, energy derivative = 0 : 0.1500000000
+ l = 5, energy derivative = 0 : 0.1500000000
+ l = 6, energy derivative = 0 : 0.1500000000
+ l = 7, energy derivative = 0 : 0.1500000000
+ l = 8, energy derivative = 0 : 0.1500000000
+ local-orbital functions :
+ l.o. = 1, l = 0, energy derivative = 0 : 0.1500000000
+ l.o. = 1, l = 0, energy derivative = 1 : 0.1500000000
+ l.o. = 2, l = 1, energy derivative = 0 : 0.1500000000
+ l.o. = 2, l = 1, energy derivative = 1 : 0.1500000000
+ l.o. = 3, l = 2, energy derivative = 0 : 0.1500000000
+ l.o. = 3, l = 2, energy derivative = 1 : 0.1500000000
+ l.o. = 4, l = 2, energy derivative = 0 : 0.1500000000
+ l.o. = 4, l = 2, energy derivative = 1 : 0.1500000000
+ l.o. = 4, l = 2, energy derivative = 0 : -0.3591037413
+
+Species : 2 (As), atom : 1
+ APW functions :
+ l = 0, energy derivative = 0 : 0.1500000000
+ l = 1, energy derivative = 0 : 0.1500000000
+ l = 2, energy derivative = 0 : 0.1500000000
+ l = 3, energy derivative = 0 : 0.1500000000
+ l = 4, energy derivative = 0 : 0.1500000000
+ l = 5, energy derivative = 0 : 0.1500000000
+ l = 6, energy derivative = 0 : 0.1500000000
+ l = 7, energy derivative = 0 : 0.1500000000
+ l = 8, energy derivative = 0 : 0.1500000000
+ local-orbital functions :
+ l.o. = 1, l = 0, energy derivative = 0 : 0.1500000000
+ l.o. = 1, l = 0, energy derivative = 1 : 0.1500000000
+ l.o. = 2, l = 1, energy derivative = 0 : 0.1500000000
+ l.o. = 2, l = 1, energy derivative = 1 : 0.1500000000
+ l.o. = 3, l = 2, energy derivative = 0 : 0.1500000000
+ l.o. = 3, l = 2, energy derivative = 1 : 0.1500000000
+ l.o. = 4, l = 2, energy derivative = 0 : 0.1500000000
+ l.o. = 4, l = 2, energy derivative = 1 : 0.1500000000
+ l.o. = 4, l = 2, energy derivative = 0 : -1.114834763
+ l.o. = 5, l = 0, energy derivative = 0 : 0.1500000000
+ l.o. = 5, l = 0, energy derivative = 1 : 0.1500000000
+ l.o. = 5, l = 0, energy derivative = 0 : 0.6398671053E-01
diff --git a/test/examples/GaAs/OCCSV.OUT b/test/examples/GaAs/OCCSV.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..fee961d3d67c0d9cf6052dbb80d302aeb7cbf368
Binary files /dev/null and b/test/examples/GaAs/OCCSV.OUT differ
diff --git a/test/examples/GaAs/PDOS_S01_A0001.OUT b/test/examples/GaAs/PDOS_S01_A0001.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..72061b57a403a84b11611d91ecfd5aa817b26c8e
--- /dev/null
+++ b/test/examples/GaAs/PDOS_S01_A0001.OUT
@@ -0,0 +1,8016 @@
+ -0.5000000000 0.000000000
+ -0.4980000000 0.000000000
+ -0.4960000000 0.000000000
+ -0.4940000000 0.000000000
+ -0.4920000000 0.000000000
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+ -0.4880000000 0.000000000
+ -0.4860000000 0.000000000
+ -0.4840000000 0.000000000
+ -0.4820000000 0.000000000
+ -0.4800000000 0.1068347692E-03
+ -0.4780000000 0.3066870558E-02
+ -0.4760000000 0.2018204716E-01
+ -0.4740000000 0.6279710783E-01
+ -0.4720000000 0.1418054304
+ -0.4700000000 0.2775611103
+ -0.4680000000 0.5111327040
+ -0.4660000000 0.9139267075
+ -0.4640000000 1.167147699
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+ -0.4600000000 1.089149482
+ -0.4580000000 1.049810957
+ -0.4560000000 1.118057138
+ -0.4540000000 1.179686908
+ -0.4520000000 1.291559787
+ -0.4500000000 1.403692918
+ -0.4480000000 1.501582079
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+ -0.4260000000 3.497142627
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diff --git a/test/examples/GaAs/PDOS_S02_A0001.OUT b/test/examples/GaAs/PDOS_S02_A0001.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..70bcb59a2a7232e891e99a10153e9451cd15b95a
--- /dev/null
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diff --git a/test/examples/GaAs/RMSDVS.OUT b/test/examples/GaAs/RMSDVS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..5b5b54c6b585f095ff147ab18794b3cdc2770776
--- /dev/null
+++ b/test/examples/GaAs/RMSDVS.OUT
@@ -0,0 +1,18 @@
+ 0.2720308130
+ 0.2320673674
+ 0.1870972553
+ 0.1419619023
+ 0.1008899488
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+ 0.4354685472E-05
+ 0.1288825644E-05
+ 0.7489122383E-06
diff --git a/test/examples/GaAs/STATE.OUT b/test/examples/GaAs/STATE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..3e680ea61fbe076810f363a3380c391e1c309bed
Binary files /dev/null and b/test/examples/GaAs/STATE.OUT differ
diff --git a/test/examples/GaAs/SYMCRYS.OUT b/test/examples/GaAs/SYMCRYS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..e951de72bc86011b7e0273160c57449e27fff5b3
--- /dev/null
+++ b/test/examples/GaAs/SYMCRYS.OUT
@@ -0,0 +1,292 @@
+
+(translation vectors and rotation matrices are in lattice coordinates)
+
+ 24 : nsymcrys
+
+Crystal symmetry : 1
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 2
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 3
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 4
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 5
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 6
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 7
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 8
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 9
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 10
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 11
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 12
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 13
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 14
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 15
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 16
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 17
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 18
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 19
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 20
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 21
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 22
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 23
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+Crystal symmetry : 24
+ spatial translation :
+ 0.000000000 0.000000000 0.000000000
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
diff --git a/test/examples/GaAs/SYMLAT.OUT b/test/examples/GaAs/SYMLAT.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..d5318d6444ea80127a9bd3220e1dc00f2fc08af5
--- /dev/null
+++ b/test/examples/GaAs/SYMLAT.OUT
@@ -0,0 +1,241 @@
+ 48 : nsymlat
+
+ 1
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ 2
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+
+ 3
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+
+ 4
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+
+ 5
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+
+ 6
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+
+ 7
+ -1 0 0
+ 0 -1 0
+ 0 0 -1
+
+ 8
+ -1 0 0
+ 0 -1 0
+ 1 1 1
+
+ 9
+ -1 0 0
+ 0 0 -1
+ 0 -1 0
+
+ 10
+ -1 0 0
+ 0 0 -1
+ 1 1 1
+
+ 11
+ -1 0 0
+ 1 1 1
+ 0 -1 0
+
+ 12
+ -1 0 0
+ 1 1 1
+ 0 0 -1
+
+ 13
+ 0 -1 0
+ -1 0 0
+ 0 0 -1
+
+ 14
+ 0 -1 0
+ -1 0 0
+ 1 1 1
+
+ 15
+ 0 -1 0
+ 0 0 -1
+ -1 0 0
+
+ 16
+ 0 -1 0
+ 0 0 -1
+ 1 1 1
+
+ 17
+ 0 -1 0
+ 1 1 1
+ -1 0 0
+
+ 18
+ 0 -1 0
+ 1 1 1
+ 0 0 -1
+
+ 19
+ 0 0 -1
+ -1 0 0
+ 0 -1 0
+
+ 20
+ 0 0 -1
+ -1 0 0
+ 1 1 1
+
+ 21
+ 0 0 -1
+ 0 -1 0
+ -1 0 0
+
+ 22
+ 0 0 -1
+ 0 -1 0
+ 1 1 1
+
+ 23
+ 0 0 -1
+ 1 1 1
+ -1 0 0
+
+ 24
+ 0 0 -1
+ 1 1 1
+ 0 -1 0
+
+ 25
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+
+ 26
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+
+ 27
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+
+ 28
+ 0 0 1
+ 0 1 0
+ 1 0 0
+
+ 29
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+
+ 30
+ 0 0 1
+ 1 0 0
+ 0 1 0
+
+ 31
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+
+ 32
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+
+ 33
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+
+ 34
+ 0 1 0
+ 0 0 1
+ 1 0 0
+
+ 35
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+
+ 36
+ 0 1 0
+ 1 0 0
+ 0 0 1
+
+ 37
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+
+ 38
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+
+ 39
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+
+ 40
+ 1 0 0
+ 0 0 1
+ 0 1 0
+
+ 41
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+
+ 42
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+
+ 43
+ 1 1 1
+ -1 0 0
+ 0 -1 0
+
+ 44
+ 1 1 1
+ -1 0 0
+ 0 0 -1
+
+ 45
+ 1 1 1
+ 0 -1 0
+ -1 0 0
+
+ 46
+ 1 1 1
+ 0 -1 0
+ 0 0 -1
+
+ 47
+ 1 1 1
+ 0 0 -1
+ -1 0 0
+
+ 48
+ 1 1 1
+ 0 0 -1
+ 0 -1 0
diff --git a/test/examples/GaAs/SYMSITE.OUT b/test/examples/GaAs/SYMSITE.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..01f7899559b20d0edb3ccc91e6b60ad746b8b195
--- /dev/null
+++ b/test/examples/GaAs/SYMSITE.OUT
@@ -0,0 +1,490 @@
+
+(rotation matrices are in lattice coordinates)
+
+
+Species : 1 (Ga), atom : 1
+ 24 : nsymsite
+
+ Site symmetry : 1
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 2
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 3
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 4
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 5
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 6
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 7
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 8
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 9
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 10
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 11
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 12
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 13
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 14
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 15
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 16
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 17
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 18
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 19
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 20
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 21
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 22
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 23
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 24
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+
+Species : 2 (As), atom : 1
+ 24 : nsymsite
+
+ Site symmetry : 1
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 2
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 3
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 4
+ spatial rotation :
+ -1 -1 -1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 5
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 6
+ spatial rotation :
+ -1 -1 -1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 7
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 8
+ spatial rotation :
+ 0 0 1
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 9
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 10
+ spatial rotation :
+ 0 0 1
+ 0 1 0
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 11
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 12
+ spatial rotation :
+ 0 0 1
+ 1 0 0
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 13
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 14
+ spatial rotation :
+ 0 1 0
+ -1 -1 -1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 15
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 16
+ spatial rotation :
+ 0 1 0
+ 0 0 1
+ 1 0 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 17
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 18
+ spatial rotation :
+ 0 1 0
+ 1 0 0
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 19
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 0 1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 20
+ spatial rotation :
+ 1 0 0
+ -1 -1 -1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 21
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 22
+ spatial rotation :
+ 1 0 0
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 23
+ spatial rotation :
+ 1 0 0
+ 0 1 0
+ -1 -1 -1
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
+
+ Site symmetry : 24
+ spatial rotation :
+ -1 -1 -1
+ 0 0 1
+ 0 1 0
+ global spin rotation :
+ 1 0 0
+ 0 1 0
+ 0 0 1
diff --git a/test/examples/GaAs/TDOS.OUT b/test/examples/GaAs/TDOS.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..b0ba3ae29658f772f74d2c63cd720ca2a9cffd97
--- /dev/null
+++ b/test/examples/GaAs/TDOS.OUT
@@ -0,0 +1,501 @@
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diff --git a/test/examples/GaAs/TOTENERGY.OUT b/test/examples/GaAs/TOTENERGY.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..cddc1f4e76a47ff670de41f11661b65cd9284ce0
--- /dev/null
+++ b/test/examples/GaAs/TOTENERGY.OUT
@@ -0,0 +1,20 @@
+ -4211.32312414
+ -4210.73177217
+ -4209.90366303
+ -4208.93737407
+ -4207.96908783
+ -4207.12416577
+ -4206.46485706
+ -4205.98791375
+ -4205.66322416
+ -4205.45935709
+ -4205.34364876
+ -4205.28446273
+ -4205.25742621
+ -4205.24645684
+ -4205.24259904
+ -4205.24138805
+ -4205.24112400
+ -4205.24098684
+ -4205.24103024
+ -4205.24103426
diff --git a/test/examples/GaAs/elk.in b/test/examples/GaAs/elk.in
new file mode 100644
index 0000000000000000000000000000000000000000..f75592c147ecf30216cd4369f02f1a6b719217b8
--- /dev/null
+++ b/test/examples/GaAs/elk.in
@@ -0,0 +1,33 @@
+
+! GaAs using the Perdew-Burke-Ernzerhof GGA functional. Try calculating the
+! effective mass tensor at the Gamma-point using task=25. Repeat this with
+! spin-orbit coupling switched on.
+
+tasks
+ 10
+
+xctype
+ 20
+
+avec
+ 5.3435 5.3435 0.0000
+ 5.3435 0.0000 5.3435
+ 0.0000 5.3435 5.3435
+
+sppath
+ '../../../species/'
+
+atoms
+ 2 : nspecies
+ 'Ga.in' : spfname
+ 1 : natoms; atposl below
+ 0.0 0.0 0.0
+ 'As.in'
+ 1
+ 0.25 0.25 0.25
+
+ngridk
+ 4 4 4
+
+vkloff
+ 0.5 0.5 0.5