Skip to content
GitLab
Menu
Projects
Groups
Snippets
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
Markus Scheidgen
parser-exciting
Commits
b7c3078a
Commit
b7c3078a
authored
Aug 01, 2016
by
Pardini, Lorenzo (lopa)
Browse files
removing extra files
parent
bad20a99
Changes
403
Expand all
Show whitespace changes
Inline
Side-by-side
parser/parser-exciting/pparser_exciting.py
deleted
100644 → 0
View file @
bad20a99
from
builtins
import
object
import
setup_paths
import
numpy
as
np
from
nomadcore.simple_parser
import
SimpleMatcher
as
SM
,
mainFunction
from
nomadcore.local_meta_info
import
loadJsonFile
,
InfoKindEl
from
nomadcore.caching_backend
import
CachingLevel
import
os
,
sys
,
json
,
exciting_parser_dos
,
exciting_parser_bandstructure
class
ExcitingParserContext
(
object
):
def
startedParsing
(
self
,
path
,
parser
):
self
.
parser
=
parser
def
onClose_exciting_section_lattice_vectors
(
self
,
backend
,
gIndex
,
section
):
latticeX
=
section
[
"exciting_geometry_lattice_vector_x"
]
latticeY
=
section
[
"exciting_geometry_lattice_vector_y"
]
latticeZ
=
section
[
"exciting_geometry_lattice_vector_z"
]
cell
=
[[
latticeX
[
0
],
latticeY
[
0
],
latticeZ
[
0
]],
[
latticeX
[
1
],
latticeY
[
1
],
latticeZ
[
1
]],
[
latticeX
[
2
],
latticeY
[
2
],
latticeZ
[
2
]]]
backend
.
addValue
(
"simulation_cell"
,
cell
)
def
onClose_section_single_configuration_calculation
(
self
,
backend
,
gIndex
,
section
):
dirPath
=
os
.
path
.
dirname
(
self
.
parser
.
fIn
.
name
)
dosFile
=
os
.
path
.
join
(
dirPath
,
"dos.xml"
)
bandFile
=
os
.
path
.
join
(
dirPath
,
"bandstructure.xml"
)
if
os
.
path
.
exists
(
dosFile
):
with
open
(
dosFile
)
as
f
:
exciting_parser_dos
.
parseDos
(
f
,
backend
)
if
os
.
path
.
exists
(
bandFile
):
with
open
(
bandFile
)
as
g
:
exciting_parser_bandstructure
.
parseBand
(
g
,
backend
)
mainFileDescription
=
\
SM
(
name
=
"root matcher"
,
startReStr
=
""
,
weak
=
True
,
subMatchers
=
[
SM
(
name
=
"header"
,
startReStr
=
r
"\s*\|\s*EXCITING\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*="
,
fixedStartValues
=
{
'program_name'
:
'exciting'
,
'program_basis_set_type'
:
'(L)APW+lo'
},
sections
=
[
"section_run"
],
subMatchers
=
[
SM
(
name
=
'input'
,
startReStr
=
r
"\|\sStarting initialization"
,
endReStr
=
r
"\|\sEnding initialization"
,
sections
=
[
'section_system'
],
subMatchers
=
[
SM
(
startReStr
=
r
"\sLattice vectors \(cartesian\) :"
,
sections
=
[
"exciting_section_lattice_vectors"
],
subMatchers
=
[
SM
(
startReStr
=
r
"\s*(?P<exciting_geometry_lattice_vector_x__bohr>[-+0-9.]+)\s+(?P<exciting_geometry_lattice_vector_y__bohr>[-+0-9.]+)\s+(?P<exciting_geometry_lattice_vector_z__bohr>[-+0-9.]+)"
,
repeats
=
True
)
]),
SM
(
startReStr
=
r
"\sReciprocal lattice vectors \(cartesian\) :"
,
sections
=
[
"exciting_section_reciprocal_lattice_vectors"
],
subMatchers
=
[
SM
(
startReStr
=
r
"\s*(?P<exciting_geometry_reciprocal_lattice_vector_x__bohr_1>[-+0-9.]+)\s+(?P<exciting_geometry_reciprocal_lattice_vector_y__bohr_1>[-+0-9.]+)\s+(?P<exciting_geometry_reciprocal_lattice_vector_z__bohr_1>[-+0-9.]+)"
,
repeats
=
True
)
]),
SM
(
r
"\s*Unit cell volume\s*:\s*(?P<exciting_unit_cell_volume__bohr3>[-0-9.]+)"
),
SM
(
r
"\s*Brillouin zone volume\s*:\s*(?P<exciting_brillouin_zone_volume__bohr_3>[-0-9.]+)"
),
SM
(
r
"\s*Species\s*:\s*[0-9]\s*\((?P<exciting_geometry_atom_labels>[-a-zA-Z0-9]+)\)"
,
repeats
=
True
,
subMatchers
=
[
SM
(
r
"\s*muffin-tin radius\s*:\s*(?P<exciting_muffin_tin_radius__bohr>[-0-9.]+)"
),
SM
(
r
"\s*# of radial points in muffin-tin\s*:\s*(?P<exciting_muffin_tin_points>[-0-9.]+)"
),
SM
(
startReStr
=
r
"\s*atomic positions\s*\(lattice\)\s*:\s*"
,
subMatchers
=
[
SM
(
r
"\s*[0-9]\s*:\s*(?P<exciting_geometry_atom_positions_x__bohr>[-+0-9.]+)\s*(?P<exciting_geometry_atom_positions_y__bohr>[-+0-9.]+)\s*(?P<exciting_geometry_atom_positions_z__bohr>[-+0-9.]+)"
,
repeats
=
True
)
])
]),
SM
(
r
"\s*k-point grid\s*:\s*(?P<exciting_number_kpoint_x>[-0-9.]+)\s+(?P<exciting_number_kpoint_y>[-0-9.]+)\s+(?P<exciting_number_kpoint_z>[-0-9.]+)"
),
SM
(
r
"\s*k-point offset\s*:\s*(?P<exciting_kpoint_offset_x>[-0-9.]+)\s+(?P<exciting_kpoint_offset_y>[-0-9.]+)\s+(?P<exciting_kpoint_offset_z>[-0-9.]+)"
),
SM
(
r
"\s*Total number of k-points\s*:\s*(?P<exciting_number_kpoints>[-0-9.]+)"
),
SM
(
r
"\s*R\^MT_min \* \|G\+k\|_max \(rgkmax\)\s*:\s*(?P<exciting_rgkmax__bohr>[-0-9.]+)"
),
SM
(
r
"\s*Maximum \|G\| for potential and density\s*:\s*(?P<exciting_gmaxvr__bohr_1>[-0-9.]+)"
),
SM
(
r
"\s*G-vector grid sizes\s*:\s*(?P<exciting_gvector_size_x>[-0-9.]+)\s+(?P<exciting_gvector_size_y>[-0-9.]+)\s+(?P<exciting_gvector_size_z>[-0-9.]+)"
),
SM
(
r
"\s*Total number of G-vectors\s*:\s*(?P<exciting_gvector_total>[-0-9.]+)"
),
SM
(
startReStr
=
r
"\s*Maximum angular momentum used for\s*"
,
subMatchers
=
[
SM
(
r
"\s*APW functions\s*:\s*(?P<exciting_lmaxapw>[-0-9.]+)"
)
]),
SM
(
r
"\s*Total nuclear charge\s*:\s*(?P<exciting_nuclear_charge>[-0-9.]+)"
),
SM
(
r
"\s*Total electronic charge\s*:\s*(?P<exciting_electronic_charge>[-0-9.]+)"
),
SM
(
r
"\s*Total core charge\s*:\s*(?P<exciting_core_charge>[-0-9.]+)"
),
SM
(
r
"\s*Total valence charge\s*:\s*(?P<exciting_valence_charge>[-0-9.]+)"
),
SM
(
r
"\s*Effective Wigner radius, r_s\s*:\s*(?P<exciting_wigner_radius>[-0-9.]+)"
),
SM
(
r
"\s*Number of empty states\s*:\s*(?P<exciting_empty_states>[-0-9.]+)"
),
SM
(
r
"\s*Total number of valence states\s*:\s*(?P<exciting_valence_states>[-0-9.]+)"
),
SM
(
r
"\s*Maximum Hamiltonian size\s*:\s*(?P<exciting_hamiltonian_size>[-0-9.]+)"
),
SM
(
r
"\s*Maximum number of plane-waves\s*:\s*(?P<exciting_pw>[-0-9.]+)"
),
SM
(
r
"\s*Total number of local-orbitals\s*:\s*(?P<exciting_lo>[-0-9.]+)"
),
SM
(
r
"\s*Smearing scheme\s*:\s*(?P<exciting_smearing_type>[-a-zA-Z0-9]+)"
),
SM
(
r
"\s*Smearing width\s*:\s*(?P<exciting_smearing_width__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Using\s*(?P<exciting_potential_mixing>[-a-zA-Z\s*]+)\s*potential mixing"
)
]),
# SM(name = "functionals", sections = ['section_method'],
# subMatchers = [
# SM(startReStr = r"\s*Exchange-correlation type\s*:\s*(?P<exciting_xc_functional>[-0-9.]+)"),
# sections = ['section_XC_functionals']),
# xc_internal_map = {
# 2: 'LDA_C_PZ',
# 3: 'LDA_C_PW',
# 4: 'LDA_C_XALPHA',
# 5: 'LDA_C_VBH',
# 20: 'GGA_C_PBE',
# 21: 'GGA_X_PBE_R',
# 22: 'GGA_C_PBE_SOL',
# 26: 'GGA_X_WC',
# 30: 'GGA_C_AM05',
# 300: 'GGA_C_BGCP',
# 406: 'HYB_GGA_C_PBEH',
# }
# self.XC_functional_name = ExcitingParserContext.xc_internal_map.get('exciting_xc_functional'))
# ]),
SM
(
name
=
"single configuration iteration"
,
startReStr
=
r
"\|\s*Self-consistent loop started\s*\+"
,
sections
=
[
"section_single_configuration_calculation"
],
repeats
=
True
,
subMatchers
=
[
SM
(
name
=
"scfi totE"
,
startReStr
=
r
"\|\s*SCF iteration number\s*:"
,
sections
=
[
"section_scf_iteration"
],
repeats
=
True
,
subMatchers
=
[
SM
(
r
"\s*Total energy\s*:\s*(?P<energy_total_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Fermi energy\s*:\s*(?P<exciting_fermi_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Kinetic energy\s*:\s*(?P<electronic_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Coulomb energy\s*:\s*(?P<exciting_coulomb_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Exchange energy\s*:\s*(?P<exciting_exchange_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Correlation energy\s*:\s*(?P<exciting_correlation_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Sum of eigenvalues\s*:\s*(?P<energy_sum_eigenvalues_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Effective potential energy\s*:\s*(?P<exciting_effective_potential_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Coulomb potential energy\s*:\s*(?P<exciting_coulomb_potential_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*xc potential energy\s*:\s*(?P<energy_XC_potential_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Hartree energy\s*:\s*(?P<exciting_hartree_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Electron-nuclear energy\s*:\s*(?P<exciting_electron_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Nuclear-nuclear energy\s*:\s*(?P<exciting_nuclear_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Madelung energy\s*:\s*(?P<exciting_madelung_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Core-electron kinetic energy\s*:\s*(?P<exciting_core_electron_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Absolute change in total energy (target)\s*:\s*(?P<energy_change_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*DOS at Fermi energy \(states\/Ha\/cell\)\s*:\s*(?P<exciting_dos_fermi_scf_iteration__hartree_1>[-0-9.]+)"
),
SM
(
r
"\s*core leakage\s*:\s*(?P<exciting_core_leakage_scf_iteration>[-0-9.]+)"
),
SM
(
r
"\s*interstitial\s*:\s*(?P<exciting_interstitial_charge_scf_iteration>[-0-9.]+)"
),
SM
(
r
"\s*total charge in muffin-tins\s*:\s*(?P<exciting_total_MT_charge_scf_iteration>[-0-9.]+)"
),
SM
(
r
"\s*Estimated fundamental gap\s*:\s*(?P<exciting_gap_scf_iteration__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Wall time \(seconds\)\s*:\s*(?P<exciting_time_scf_iteration>[-0-9.]+)"
),
SM
(
r
"\s*RMS change in effective potential \(target\)\s*:\s*(?P<exciting_effective_potential_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"
),
SM
(
r
"\s*Absolute change in total energy\s*\(target\)\s*:\s*(?P<exciting_energy_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"
),
SM
(
r
"\s*Charge distance\s*\(target\)\s*:\s*(?P<exciting_charge_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"
)
]),
SM
(
name
=
"final_quantities"
,
startReStr
=
r
"\| Convergence targets achieved. Performing final SCF iteration\s*\+"
,
endReStr
=
r
"\| Self-consistent loop stopped\s*\+"
,
subMatchers
=
[
SM
(
r
"\s*Total energy\s*:\s*(?P<energy_total__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Fermi energy\s*:\s*(?P<exciting_fermi_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Kinetic energy\s*:\s*(?P<electronic_kinetic_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Coulomb energy\s*:\s*(?P<exciting_coulomb_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Exchange energy\s*:\s*(?P<exciting_exchange_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Correlation energy\s*:\s*(?P<exciting_correlation_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Sum of eigenvalues\s*:\s*(?P<energy_sum_eigenvalues__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Effective potential energy\s*:\s*(?P<exciting_effective_potential_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Coulomb potential energy\s*:\s*(?P<exciting_coulomb_potential_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*xc potential energy\s*:\s*(?P<energy_XC_potential__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Hartree energy\s*:\s*(?P<exciting_hartree_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Electron-nuclear energy\s*:\s*(?P<exciting_electron_nuclear_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Nuclear-nuclear energy\s*:\s*(?P<exciting_nuclear_nuclear_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Madelung energy\s*:\s*(?P<exciting_madelung_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*Core-electron kinetic energy\s*:\s*(?P<exciting_core_electron_kinetic_energy__hartree>[-0-9.]+)"
),
SM
(
r
"\s*DOS at Fermi energy \(states\/Ha\/cell\)\s*:\s*(?P<exciting_dos_fermi__hartree_1>[-0-9.]+)"
),
SM
(
r
"\s*core leakage\s*:\s*(?P<exciting_core_leakage>[-0-9.]+)"
),
SM
(
r
"\s*interstitial\s*:\s*(?P<exciting_interstitial_charge>[-0-9.]+)"
),
SM
(
r
"\s*total charge in muffin-tins\s*:\s*(?P<exciting_total_MT_charge>[-0-9.]+)"
),
SM
(
r
"\s*Estimated fundamental gap\s*:\s*(?P<exciting_gap__hartree>[-0-9.]+)"
)
])
]
)
])
])
parserInfo
=
{
"name"
:
"exciting_parser"
,
"version"
:
"1.0"
}
metaInfoPath
=
os
.
path
.
normpath
(
os
.
path
.
join
(
os
.
path
.
dirname
(
os
.
path
.
abspath
(
__file__
)),
"../../../../nomad-meta-info/meta_info/nomad_meta_info/exciting.nomadmetainfo.json"
))
metaInfoEnv
,
warnings
=
loadJsonFile
(
filePath
=
metaInfoPath
,
dependencyLoader
=
None
,
extraArgsHandling
=
InfoKindEl
.
ADD_EXTRA_ARGS
,
uri
=
None
)
cachingLevelForMetaName
=
{
"exciting_geometry_lattice_vector_x"
:
CachingLevel
.
Cache
,
"exciting_geometry_lattice_vector_y"
:
CachingLevel
.
Cache
,
"exciting_geometry_lattice_vector_z"
:
CachingLevel
.
Cache
,
"exciting_section_lattice_vectors"
:
CachingLevel
.
Ignore
}
if
__name__
==
"__main__"
:
# for name in metaInfoEnv.infoKinds:
# print 'nameo', name
mainFunction
(
mainFileDescription
,
metaInfoEnv
,
parserInfo
,
cachingLevelForMetaName
=
cachingLevelForMetaName
,
superContext
=
ExcitingParserContext
())
test/examples/Ag/INFO.OUT.annotate
deleted
100644 → 0
View file @
bad20a99
This diff is collapsed.
Click to expand it.
test/examples/Ag2/Ag.xml
deleted
100644 → 0
View file @
bad20a99
<?xml version="1.0" encoding="UTF-8"?>
<spdb
xsi:noNamespaceSchemaLocation=
"../../xml/species.xsd"
xmlns:xsi=
"http://www.w3.org/2001/XMLSchema-instance"
>
<sp
chemicalSymbol=
"Ag"
name=
"silver"
z=
"-47.0000"
mass=
"196631.6997"
>
<muffinTin
rmin=
"0.100000E-04"
radius=
"2.0000"
rinf=
"23.9999"
radialmeshPoints=
"400"
/>
<atomicState
n=
"1"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"2"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"2"
l=
"1"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"2"
l=
"1"
kappa=
"2"
occ=
"4.00000"
core=
"true"
/>
<atomicState
n=
"3"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"3"
l=
"1"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"3"
l=
"1"
kappa=
"2"
occ=
"4.00000"
core=
"true"
/>
<atomicState
n=
"3"
l=
"2"
kappa=
"2"
occ=
"4.00000"
core=
"true"
/>
<atomicState
n=
"3"
l=
"2"
kappa=
"3"
occ=
"6.00000"
core=
"true"
/>
<atomicState
n=
"4"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"false"
/>
<atomicState
n=
"4"
l=
"1"
kappa=
"1"
occ=
"2.00000"
core=
"false"
/>
<atomicState
n=
"4"
l=
"1"
kappa=
"2"
occ=
"4.00000"
core=
"false"
/>
<atomicState
n=
"4"
l=
"2"
kappa=
"2"
occ=
"4.00000"
core=
"false"
/>
<atomicState
n=
"4"
l=
"2"
kappa=
"3"
occ=
"6.00000"
core=
"false"
/>
<atomicState
n=
"5"
l=
"0"
kappa=
"1"
occ=
"1.00000"
core=
"false"
/>
<basis>
<default
type=
"lapw"
trialEnergy=
"0.1500"
searchE=
"false"
/>
<custom
l=
"0"
type=
"apw+lo"
trialEnergy=
"0.1500"
searchE=
"true"
/>
<custom
l=
"1"
type=
"apw+lo"
trialEnergy=
"0.1500"
searchE=
"true"
/>
<custom
l=
"2"
type=
"apw+lo"
trialEnergy=
"0.1500"
searchE=
"true"
/>
<lo
l=
"0"
>
<wf
matchingOrder=
"0"
trialEnergy=
"0.1500"
searchE=
"true"
/>
<wf
matchingOrder=
"1"
trialEnergy=
"0.1500"
searchE=
"true"
/>
<wf
matchingOrder=
"0"
trialEnergy=
"-3.4920"
searchE=
"true"
/>
</lo>
<lo
l=
"1"
>
<wf
matchingOrder=
"0"
trialEnergy=
"0.1500"
searchE=
"true"
/>
<wf
matchingOrder=
"1"
trialEnergy=
"0.1500"
searchE=
"true"
/>
<wf
matchingOrder=
"0"
trialEnergy=
"-2.2857"
searchE=
"true"
/>
</lo>
</basis>
<!-- Exciting code version: Lithium -->
<!-- Generation Scheme: simple -->
</sp>
</spdb>
test/examples/Ag2/Ag_scf.xml
deleted
100644 → 0
View file @
bad20a99
<?xml version="1.0" encoding="UTF-8"?>
<spdb
xsi:noNamespaceSchemaLocation=
"../../xml/species.xsd"
xmlns:xsi=
"http://www.w3.org/2001/XMLSchema-instance"
>
<sp
chemicalSymbol=
"Ag"
name=
"silver"
z=
"-47.0000"
mass=
"196631.6997"
>
<muffinTin
rmin=
"0.100000E-04"
radius=
"2.0000"
rinf=
"23.9999"
radialmeshPoints=
"400"
/>
<atomicState
n=
"1"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"2"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"2"
l=
"1"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"2"
l=
"1"
kappa=
"2"
occ=
"4.00000"
core=
"true"
/>
<atomicState
n=
"3"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"3"
l=
"1"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"3"
l=
"1"
kappa=
"2"
occ=
"4.00000"
core=
"true"
/>
<atomicState
n=
"3"
l=
"2"
kappa=
"2"
occ=
"4.00000"
core=
"true"
/>
<atomicState
n=
"3"
l=
"2"
kappa=
"3"
occ=
"6.00000"
core=
"true"
/>
<atomicState
n=
"4"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"false"
/>
<atomicState
n=
"4"
l=
"1"
kappa=
"1"
occ=
"2.00000"
core=
"false"
/>
<atomicState
n=
"4"
l=
"1"
kappa=
"2"
occ=
"4.00000"
core=
"false"
/>
<atomicState
n=
"4"
l=
"2"
kappa=
"2"
occ=
"4.00000"
core=
"false"
/>
<atomicState
n=
"4"
l=
"2"
kappa=
"3"
occ=
"6.00000"
core=
"false"
/>
<atomicState
n=
"5"
l=
"0"
kappa=
"1"
occ=
"1.00000"
core=
"false"
/>
<basis>
<default>
<wf
matchingOrder=
"0"
trialEnergy=
"0.1500"
searchE=
"false"
/>
</default>
<custom
l=
"0"
>
<wf
matchingOrder=
"0"
trialEnergy=
"0.7050"
searchE=
"true"
/>
</custom>
<custom
l=
"1"
>
<wf
matchingOrder=
"0"
trialEnergy=
"1.4125"
searchE=
"true"
/>
</custom>
<custom
l=
"2"
>
<wf
matchingOrder=
"0"
trialEnergy=
"0.1500"
searchE=
"true"
/>
</custom>
<lo
l=
"0"
>
<wf
matchingOrder=
"0"
trialEnergy=
"0.7050"
searchE=
"true"
/>
<wf
matchingOrder=
"1"
trialEnergy=
"0.7050"
searchE=
"true"
/>
</lo>
<lo
l=
"1"
>
<wf
matchingOrder=
"0"
trialEnergy=
"1.4125"
searchE=
"true"
/>
<wf
matchingOrder=
"1"
trialEnergy=
"1.4125"
searchE=
"true"
/>
</lo>
<lo
l=
"2"
>
<wf
matchingOrder=
"0"
trialEnergy=
"0.1500"
searchE=
"true"
/>
<wf
matchingOrder=
"1"
trialEnergy=
"0.1500"
searchE=
"true"
/>
</lo>
<lo
l=
"0"
>
<wf
matchingOrder=
"0"
trialEnergy=
"0.7050"
searchE=
"true"
/>
<wf
matchingOrder=
"1"
trialEnergy=
"0.7050"
searchE=
"true"
/>
<wf
matchingOrder=
"0"
trialEnergy=
"-3.0320"
searchE=
"true"
/>
</lo>
<lo
l=
"1"
>
<wf
matchingOrder=
"0"
trialEnergy=
"1.4125"
searchE=
"true"
/>
<wf
matchingOrder=
"1"
trialEnergy=
"1.4125"
searchE=
"true"
/>
<wf
matchingOrder=
"0"
trialEnergy=
"-1.6845"
searchE=
"true"
/>
</lo>
</basis>
<!-- This file was automatically generated-->
<!-- Default linearization energies have been replaced by that -->
<!-- found using findlinentype='Wigner_Seitz' method -->
</sp>
</spdb>
test/examples/Ag2/BONDLENGTH.OUT
deleted
100644 → 0
View file @
bad20a99
Distance between is = 1 (Ag), ia = 1 and
is = 1 (Ag), ia = 1 : 0.000000000
test/examples/Ag2/EFERMI.OUT
deleted
100644 → 0
View file @
bad20a99
0.3138402007
test/examples/Ag2/EIGVAL.OUT
deleted
100644 → 0
View file @
bad20a99
3 : nkpt
15 : nstsv
1 0.000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.033910903 2.000000000
2 -1.688676855 2.000000000
3 -1.688676672 2.000000000
4 -1.688676672 2.000000000
5 0.4133732778E-01 2.000000000
6 0.1668181756 2.000000000
7 0.1668181756 2.000000000
8 0.1668182657 2.000000000
9 0.2068098488 2.000000000
10 0.2068098488 2.000000000
11 0.9141656727 0.000000000
12 1.046125283 0.000000000
13 1.046125283 0.000000000
14 1.046125617 0.000000000
15 1.228680960 0.000000000
2 0.5000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.033263682 2.000000000
2 -1.695002073 2.000000000
3 -1.689665902 2.000000000
4 -1.689665726 2.000000000
5 0.1025259294 2.000000000
6 0.1658609869 2.000000000
7 0.1658615656 2.000000000
8 0.2350947630 2.000000000
9 0.2350952844 2.000000000
10 0.3133632645 1.500000001
11 0.4677188960 0.000000000
12 0.8873202647 0.000000000
13 0.9817097536 0.000000000
14 0.9817102968 0.000000000
15 1.181311263 0.000000000
3 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -3.033103597 2.000000000
2 -1.695165353 2.000000000
3 -1.691453525 2.000000000
4 -1.691453322 2.000000000
5 0.1004292777 2.000000000
6 0.1071938228 2.000000000
7 0.2339712825 2.000000000
8 0.2415072217 2.000000000
9 0.2415072680 2.000000000
10 0.3862971434 0.000000000
11 0.5806413181 0.000000000
12 0.7187834289 0.000000000
13 0.7187836505 0.000000000
14 0.9670877386 0.000000000
15 0.9714104883 0.000000000
test/examples/Ag2/EQATOMS.OUT
deleted
100644 → 0
View file @
bad20a99
Species : 1 (Ag)
atom 1 is equivalent to atom(s)
1
test/examples/Ag2/EVALCORE.OUT
deleted
100644 → 0
View file @
bad20a99
Species : 1 (Ag), atom : 1
n = 1, l = 0, k = 1 : -929.3758515
n = 2, l = 0, k = 1 : -136.4290240
n = 2, l = 1, k = 1 : -126.7708318
n = 2, l = 1, k = 2 : -120.3328300
n = 3, l = 0, k = 1 : -24.63292269
n = 3, l = 1, k = 1 : -20.79093404
n = 3, l = 1, k = 2 : -19.65461152
n = 3, l = 2, k = 2 : -12.84731149
n = 3, l = 2, k = 3 : -12.61836258
test/examples/Ag2/EVALFV.OUT
deleted
100644 → 0
View file @
bad20a99
File deleted
test/examples/Ag2/EVALSV.OUT
deleted
100644 → 0
View file @
bad20a99
File deleted
test/examples/Ag2/EVECFV.OUT
deleted
100644 → 0
View file @
bad20a99
File deleted
test/examples/Ag2/EVECSV.OUT
deleted
100644 → 0
View file @
bad20a99
File deleted
test/examples/Ag2/INFO.OUT
deleted
100644 → 0
View file @
bad20a99
This diff is collapsed.
Click to expand it.
test/examples/Ag2/INFO.OUT.annotate
deleted
100644 → 0
View file @
bad20a99
This diff is collapsed.
Click to expand it.
test/examples/Ag2/KPOINTS.OUT
deleted
100644 → 0
View file @
bad20a99
3 : nkpt; k-point, vkl, wkpt, nmat below
1 0.000000000 0.000000000 0.000000000 0.1250000000 78
2 0.5000000000 0.000000000 0.000000000 0.5000000000 89
3 0.5000000000 0.5000000000 0.000000000 0.3750000000 105
test/examples/Ag2/LATTICE.OUT
deleted
100644 → 0
View file @
bad20a99
+----------------------------+
| Real-space lattice vectors |
+----------------------------+
vector a1 : 3.860050000 3.860050000 0.000000000
vector a2 : 3.860050000 0.000000000 3.860050000
vector a3 : 0.000000000 3.860050000 3.860050000
Stored column-wise as a matrix :
3.860050000 3.860050000 0.000000000
3.860050000 0.000000000 3.860050000
0.000000000 3.860050000 3.860050000
Inverse of matrix :
0.1295320009 0.1295320009 -0.1295320009
0.1295320009 -0.1295320009 0.1295320009
-0.1295320009 0.1295320009 0.1295320009
Unit cell volume : 115.0293819
+----------------------------------+
| Reciprocal-space lattice vectors |
+----------------------------------+
vector b1 : 0.8138735647 0.8138735647 -0.8138735647
vector b2 : 0.8138735647 -0.8138735647 0.8138735647
vector b3 : -0.8138735647 0.8138735647 0.8138735647
Stored column-wise as a matrix :
0.8138735647 0.8138735647 -0.8138735647
0.8138735647 -0.8138735647 0.8138735647
-0.8138735647 0.8138735647 0.8138735647
Inverse of matrix :
0.6143460381 0.6143460381 -0.000000000
0.6143460381 -0.000000000 0.6143460381
-0.000000000 0.6143460381 0.6143460381
Brillouin zone volume : 2.156407426
test/examples/Ag2/LINENGY.OUT
deleted
100644 → 0
View file @
bad20a99
Species : 1 (Ag), atom : 1
APW functions :
l = 0, order = 1 : 0.7050000000
l = 1, order = 1 : 1.412500000
l = 2, order = 1 : 0.1500000000
l = 3, order = 1 : 0.1500000000
l = 3, order = 2 : 0.1500000000
l = 4, order = 1 : 0.1500000000
l = 4, order = 2 : 0.1500000000
l = 5, order = 1 : 0.1500000000
l = 5, order = 2 : 0.1500000000
l = 6, order = 1 : 0.1500000000
l = 6, order = 2 : 0.1500000000
l = 7, order = 1 : 0.1500000000
l = 7, order = 2 : 0.1500000000
l = 8, order = 1 : 0.1500000000
l = 8, order = 2 : 0.1500000000
local-orbital functions :
l.o. = 1, l = 0, order = 1 : 0.7050000000
l.o. = 1, l = 0, order = 2 : 0.7050000000
l.o. = 2, l = 1, order = 1 : 1.412500000
l.o. = 2, l = 1, order = 2 : 1.412500000
l.o. = 3, l = 2, order = 1 : 0.1500000000
l.o. = 3, l = 2, order = 2 : 0.1500000000
l.o. = 4, l = 0, order = 1 : 0.7050000000
l.o. = 4, l = 0, order = 2 : 0.7050000000
l.o. = 4, l = 0, order = 3 : -3.032000000
l.o. = 5, l = 1, order = 1 : 1.412500000
l.o. = 5, l = 1, order = 2 : 1.412500000
l.o. = 5, l = 1, order = 3 : -1.684450000
test/examples/Ag2/OCCSV.OUT
deleted
100644 → 0
View file @
bad20a99
File deleted
test/examples/Ag2/RMSDVEFF.OUT
deleted
100644 → 0
View file @
bad20a99
0.9257914574E-01
0.6966438463E-01
0.5480255867E-02
0.2401027659E-02
0.3846448053E-04
0.1484553775E-04
0.9011989557E-06
0.2951798968E-06
0.6527934099E-08
0.3702401446E-09
Prev
1
2
3
4
5
…
21
Next
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment