Sir, the band calculation of GaAs is based on PBE.
SCF calculation:
INCAR:
Global Parameters
ISTART = 1 (Read existing wavefunction; if there)
ISPIN = 1 (Non-Spin polarised DFT)
# ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = .FALSE. (Projection operators: automatic)
ENCUT = 500 (Cut-off energy for plane wave basis set, in eV)
PREC = A (Precision level)
LWAVE = .TRUE. (Write WAVECAR or not)
LCHARG = .TRUE. (Write CHGCAR or not)
ADDGRID= .TRUE. (Increase grid; helps GGA convergence)
# LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not)
# LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT = (No. of electrons: charged cells; be careful)
# LPLANE = .TRUE. (Real space distribution; supercells)
# NPAR = 4 (Max is no. nodes; don't set for hybrids)
# Nwrite = 2 (Medium-level output)
# KPAR = 2 (Divides k-grid into separate groups)
# NGX = 500 (FFT grid mesh density for nice charge/potential plots)
# NGY = 500 (FFT grid mesh density for nice charge/potential plots)
# NGZ = 500 (FFT grid mesh density for nice charge/potential plots)
Static Calculation
ISMEAR = 0 (gaussian smearing method)
SIGMA = 0.05 (please check the width of the smearing)
LORBIT = 11 (PAW radii for projected DOS)
NEDOS = 2001 (DOSCAR points)
NELM = 300 (Max electronic SCF steps)
EDIFF = 1E-08 (SCF energy convergence; in eV)
KPOINTS:
KPT-Resolved Value to Generate K-Mesh: 0.010
0
Gamma
31 31 31
0.0 0.0 0.0
POSCAR:
Primitive Cell
1.00000000000000
0.0000000000000000 2.8266000000000000 2.8266000000000000
2.8266000000000000 0.0000000000000000 2.8266000000000000
2.8266000000000000 2.8266000000000000 0.0000000000000000
Ga As
1 1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
(2) band calculation:
INCAR
Global Parameters
ISTART = 1 (Read existing wavefunction; if there)
ISPIN = 1 (Non-Spin polarised DFT)
# ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = .FALSE. (Projection operators: automatic)
ENCUT = 500 (Cut-off energy for plane wave basis set, in eV)
PREC = A (Precision level)
LWAVE = .TRUE. (Write WAVECAR or not)
LCHARG = .TRUE. (Write CHGCAR or not)
ADDGRID= .TRUE. (Increase grid; helps GGA convergence)
# LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not)
# LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT = (No. of electrons: charged cells; be careful)
# LPLANE = .TRUE. (Real space distribution; supercells)
# NPAR = 4 (Max is no. nodes; don't set for hybrids)
# Nwrite = 2 (Medium-level output)
# KPAR = 2 (Divides k-grid into separate groups)
# NGX = 500 (FFT grid mesh density for nice charge/potential plots)
# NGY = 500 (FFT grid mesh density for nice charge/potential plots)
# NGZ = 500 (FFT grid mesh density for nice charge/potential plots)
Static Calculation
ISMEAR = 0 (gaussian smearing method)
SIGMA = 0.05 (please check the width of the smearing)
#LORBIT = 11 (PAW radii for projected DOS)
#NEDOS = 2001 (DOSCAR points)
#NELM = 60 (Max electronic SCF steps)
EDIFF = 1E-08 (SCF energy convergence; in eV)
ICHARG=11
KPOINTS:
K-Path Generated by VASPKIT.
20
Line-Mode
Reciprocal
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.5000000000 0.0000000000 0.5000000000 X
0.5000000000 0.0000000000 0.5000000000 X
0.6250000000 0.2500000000 0.6250000000 U
0.3750000000 0.3750000000 0.7500000000 K
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.5000000000 0.5000000000 0.5000000000 L
0.5000000000 0.5000000000 0.5000000000 L
0.5000000000 0.2500000000 0.7500000000 W
0.5000000000 0.2500000000 0.7500000000 W
0.5000000000 0.0000000000 0.5000000000 X
The calculated band gap is
Band Character: Direct
Band Gap (eV): 0.5211
Eigenvalue of VBM (eV): 3.9331
Eigenvalue of CBM (eV): 4.4542
HOMO & LUMO Bands: 9 10
Location of VBM: 0.000000 0.000000 0.000000
Location of CBM: 0.000000 0.000000 0.000000
settings.yaml is:
# general settings
doping: [-3.e13]
temperatures: [300]
bandgap: 0.5211
scattering_type: auto
# electronic_structure settings
interpolation_factor: 200
# material settings
deformation_potential: [1.2, 8.6]
elastic_constant: 139.7
high_frequency_dielectric: 10.32
pop_frequency: 8.16
static_dielectric: 12.18
# performance settings
mobility_rates_only: true
write_mesh: true
nworkers: 1
This time, return error:
Loading settings from: settings.yaml
█████╗ ███╗ ███╗███████╗███████╗████████╗
██╔══██╗████╗ ████║██╔════╝██╔════╝╚══██╔══╝
███████║██╔████╔██║███████╗█████╗ ██║
██╔══██║██║╚██╔╝██║╚════██║██╔══╝ ██║
██║ ██║██║ ╚═╝ ██║███████║███████╗ ██║
╚═╝ ╚═╝╚═╝ ╚═╝╚══════╝╚══════╝ ╚═╝
v0.4.9
A. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson,
A. Jain, in prep.
amset starting on 25 Apr 2021 at 15:06
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Run parameters:
├── scattering_type: auto
├── doping: [-3.e+13]
├── temperatures: [300]
├── bandgap: 0.5211
├── soc: False
├── zero_weighted_kpoints: prefer
├── interpolation_factor: 200
├── wavefunction_coefficients: wavefunction.h5
├── use_projections: False
├── free_carrier_screening: False
├── high_frequency_dielectric:
│ [[ 10.32 0.00 0.00]
│ [ 0.00 10.32 0.00]
│ [ 0.00 0.00 10.32]]
├── static_dielectric:
│ [[ 12.18 0.00 0.00]
│ [ 0.00 12.18 0.00]
│ [ 0.00 0.00 12.18]]
├── elastic_constant:
│ [[ 139.7 0.0 0.0 0.0 0.0 0.0]
│ [ 0.0 139.7 0.0 0.0 0.0 0.0]
│ [ 0.0 0.0 139.7 0.0 0.0 0.0]
│ [ 0.0 0.0 0.0 69.8 0.0 0.0]
│ [ 0.0 0.0 0.0 0.0 69.8 0.0]
│ [ 0.0 0.0 0.0 0.0 0.0 69.8]]
├── deformation_potential: (1.2, 8.6)
├── defect_charge: 1
├── compensation_factor: 2
├── pop_frequency: 8.16
├── energy_cutoff: 1.5
├── fd_tol: 0.05
├── dos_estep: 0.01
├── symprec: 0.01
├── nworkers: 1
├── cache_wavefunction: True
├── calculate_mobility: True
├── separate_mobility: True
├── mobility_rates_only: True
├── file_format: json
├── write_input: False
├── write_mesh: True
├── print_log: True
└── write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
unicodeify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which providesto_latex_string, to_unicode_string, etc. They will be removed in v2022.
latexify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which providesto_latex_string, to_unicode_string, etc. They will be removed in v2022.
unicodeify is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which providesto_latex_string, to_unicode_string, etc. They will be removed in v2022.
├── formula: GaAs
├── # sites: 2
└── space group: F4̅3m
Lattice:
├── a, b, c [Å]: 4.00, 4.00, 4.00
└── α, β, γ [°]: 60, 60, 60
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
├── # bands: 16
├── # k-points: 120
├── Fermi level: 4.216 eV
├── spin polarized: False
└── metallic: False
Band gap:
├── direct band gap: 0.521 eV
└── direct k-point: [0.00, 0.00, 0.00]
Valence band maximum:
├── energy: 3.933 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 7, 8, 9
Conduction band minimum:
├── energy: 4.454 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 10
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
└── time: 5.5469 s
Interpolation parameters:
├── k-point mesh: 141x141x141
└── energy cutoff: 1.5 eV
Interpolating spin-up bands 7-11
└── time: 10.6161 s
bandgap set to 0.521 eV, applying scissor of 0.001 eV
Generating tetrahedron mesh vertices
└── time: 31.8855 s
Initializing tetrahedron band structure
└── time: 13.3972 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing k-point mesh
├── Found initial mesh: 152.000 x 152.000 x 152.000
├── Integer mesh: 152 x 152 x 152
└── Using 48 symmetry operations
ERROR: amset exiting on 25 Apr 2021 at 15:08
Traceback (most recent call last):
File "/home/legion/anaconda3/bin/amset", line 8, in <module>
sys.exit(cli())
File "/home/legion/anaconda3/lib/python3.8/site-
packages/click/core.py", line 829, in __call__
return self.main(*args, **kwargs)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/click/core.py", line 782, in main
rv = self.invoke(ctx)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/click/core.py", line 1259, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/home/legion/anaconda3/lib/python3.8/site-
packages/click/core.py", line 1066, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/click/core.py", line 610, in invoke
return callback(*args, **kwargs)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/tools/run.py", line 139, in run
runner.run()
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/core/run.py", line 61, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
File "/home/legion/anaconda3/lib/python3.8/site-
packages/memory_profiler.py", line 336, in memory_usage
returned = f(*args, **kw)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/core/run.py", line 110, in _run_wrapper
amset_data, interpolation_time = self._do_interpolation()
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/core/run.py", line 218, in _do_interpolation
overlap_calculator = WavefunctionOverlapCalculator.from_file(
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/interpolation/wavefunction.py", line 67, in
from_file
return cls.from_coefficients(coeff, gpoints, kpoints,
structure)
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/interpolation/wavefunction.py", line 79, in
from_coefficients
full_kpoints, *symmetry_mapping = expand_kpoints(
File "/home/legion/anaconda3/lib/python3.8/site-
packages/amset/electronic_structure/symmetry.py", line 156, in
expand_kpoints
raise ValueError("Expected {} points but found
{}".format(n_expected, n_mapped))
ValueError: Expected 3511808 points but found 1358
When interpolation_factor: 300 is altered, returns error:
Loading settings from: settings.yaml
█████╗ ███╗ ███╗███████╗███████╗████████╗
██╔══██╗████╗ ████║██╔════╝██╔════╝╚══██╔══╝
███████║██╔████╔██║███████╗█████╗ ██║
██╔══██║██║╚██╔╝██║╚════██║██╔══╝ ██║
██║ ██║██║ ╚═╝ ██║███████║███████╗ ██║
╚═╝ ╚═╝╚═╝ ╚═╝╚══════╝╚══════╝ ╚═╝
v0.4.9
A. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson,
A. Jain, in prep.
amset starting on 25 Apr 2021 at 15:10
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Run parameters:
├── scattering_type: auto
├── doping: [-3.e+13]
├── temperatures: [300]
├── bandgap: 0.5211
├── soc: False
├── zero_weighted_kpoints: prefer
├── interpolation_factor: 300
├── wavefunction_coefficients: wavefunction.h5
├── use_projections: False
├── free_carrier_screening: False
├── high_frequency_dielectric:
│ [[ 10.32 0.00 0.00]
│ [ 0.00 10.32 0.00]
│ [ 0.00 0.00 10.32]]
├── static_dielectric:
│ [[ 12.18 0.00 0.00]
│ [ 0.00 12.18 0.00]
│ [ 0.00 0.00 12.18]]
├── elastic_constant:
│ [[ 139.7 0.0 0.0 0.0 0.0 0.0]
│ [ 0.0 139.7 0.0 0.0 0.0 0.0]
│ [ 0.0 0.0 139.7 0.0 0.0 0.0]
│ [ 0.0 0.0 0.0 69.8 0.0 0.0]
│ [ 0.0 0.0 0.0 0.0 69.8 0.0]
│ [ 0.0 0.0 0.0 0.0 0.0 69.8]]
├── deformation_potential: (1.2, 8.6)
├── defect_charge: 1
├── compensation_factor: 2
├── pop_frequency: 8.16
├── energy_cutoff: 1.5
├── fd_tol: 0.05
├── dos_estep: 0.01
├── symprec: 0.01
├── nworkers: 1
├── cache_wavefunction: True
├── calculate_mobility: True
├── separate_mobility: True
├── mobility_rates_only: True
├── file_format: json
├── write_input: False
├── write_mesh: True
├── print_log: True
└── write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
unicodeify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which providesto_latex_string, to_unicode_string, etc. They will be removed in v2022.
latexify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which providesto_latex_string, to_unicode_string, etc. They will be removed in v2022.
unicodeify is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which providesto_latex_string, to_unicode_string, etc. They will be removed in v2022.
├── formula: GaAs
├── # sites: 2
└── space group: F4̅3m
Lattice:
├── a, b, c [Å]: 4.00, 4.00, 4.00
└── α, β, γ [°]: 60, 60, 60
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
├── # bands: 16
├── # k-points: 120
├── Fermi level: 4.216 eV
├── spin polarized: False
└── metallic: False
Band gap:
├── direct band gap: 0.521 eV
└── direct k-point: [0.00, 0.00, 0.00]
Valence band maximum:
├── energy: 3.933 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 7, 8, 9
Conduction band minimum:
├── energy: 4.454 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 10
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
└── time: 7.9511 s
Interpolation parameters:
├── k-point mesh: 163x163x163
└── energy cutoff: 1.5 eV
Interpolating spin-up bands 7-11
└── time: 16.7388 s
bandgap set to 0.521 eV, applying scissor of 0.001 eV
Generating tetrahedron mesh vertices
└── time: 55.1954 s
Initializing tetrahedron band structure
Killed
(base) legion@legion-virtual-machine:/mnt/hgfs/gongxiang/amset/examples/AsGa/band1$ Process MemTimer-1:
Traceback (most recent call last):
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/_common.py", line 449, in wrapper
ret = self._cache[fun]
AttributeError: _cache
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/_pslinux.py", line 1516, in wrapper
return fun(self, *args, **kwargs)
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/_common.py", line 452, in wrapper
return fun(self)
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/_pslinux.py", line 1558, in _parse_stat_file
with open_binary("%s/%s/stat" % (self._procfs_path, self.pid)) as f:
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/_common.py", line 713, in open_binary
return open(fname, "rb", **kwargs)
FileNotFoundError: [Errno 2] No such file or directory: '/proc/11739/stat'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/__init__.py", line 373, in _init
self.create_time()
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/__init__.py", line 723, in create_time
self._create_time = self._proc.create_time()
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/_pslinux.py", line 1516, in wrapper
return fun(self, *args, **kwargs)
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/_pslinux.py", line 1728, in create_time
ctime = float(self._parse_stat_file()['create_time'])
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/_pslinux.py", line 1523, in wrapper
raise NoSuchProcess(self.pid, self._name)
psutil.NoSuchProcess: psutil.NoSuchProcess process no longer exists (pid=11739)
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/home/legion/anaconda3/lib/python3.8/multiprocessing/process.py", line 315, in _bootstrap
self.run()
File "/home/legion/anaconda3/lib/python3.8/site-packages/memory_profiler.py", line 215, in run
cur_mem = _get_memory(
File "/home/legion/anaconda3/lib/python3.8/site-packages/memory_profiler.py", line 184, in _get_memory
return tools[backend]()
File "/home/legion/anaconda3/lib/python3.8/site-packages/memory_profiler.py", line 128, in ps_util_tool
process = psutil.Process(pid)
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/__init__.py", line 346, in __init__
self._init(pid)
File "/home/legion/anaconda3/lib/python3.8/site-packages/psutil/__init__.py", line 386, in _init
raise NoSuchProcess(pid, None, msg)
psutil.NoSuchProcess: psutil.NoSuchProcess no process found with pid 11739
if I use a small interpolation_factor, error is(i.e.):ValueError: Expected 3511808 points but found 1358
if Iuse a larger interpolation_factor, error is(i.e.): psutil.NoSuchProcess: psutil.NoSuchProcess no process found with pid 11739
If you can recalculate the PBE band structure of GaAs and run amest succussfully, please let me know
Best,
Liang Zhang from China