Interpolation error

Dear Sir,
Thanks for the wonderful code and it is very useful. I have updated with recent version of AMSET with full elastic constant tensor…
In my current system, I can able to run the calculation completely with only interpolation factor of 1 (21x21x21) mesh. The kpoints used in DFT calculation is 13x13x13. If I increase the default interpolation factor 10 or even 2, 3 or 4 I cannot able to finish up with the calculation.
Here I cannot able to attach the files…
I also tried the following
export OMP_NUM_THREADS=1
I also set the tag cache_wavefunction to False.
Can you please give me some suggestions on it or I have to run it with big cluster, however my old calculations with older AMSET code runs well even with interpolation factor 50 in the same computer what I am using. However I used the orbital projections method in those calculation. Now I am following more accurately as per the manual of AMSET…
Please help me in this issue…
The following error with interpolation 2

Initializing POP scattering
- average N_po: 1.1348
- omega_po: 88.84 2pi THz
- hbar.omega: 0.0585 eV

Forking 8 processes to calculate scattering
- time: 0.1758 s

Scattering information:
- # ir k-points: 560

Calculating rates for spin-up band 1
- # k-points within Fermi-Dirac cut-offs: 2541
- time: 41.5205 s

Calculating rates for spin-up band 2
- # k-points within Fermi-Dirac cut-offs: 19683

ERROR: amset exiting on 24 Dec 2020 at 19:18

Traceback (most recent call last):
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/amset/scattering/calculate.py”, line 469, in
_get_rate_from_queue
result = self.out_queue.get(timeout=10)
File
“/home/rajan/anaconda3/lib/python3.8/multiprocessing/queues.py”,
line 108, in get
raise Empty
_queue.Empty

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File “/home/rajan/anaconda3/bin/amset”, line 8, in
sys.exit(cli())
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/click/core.py”, line 829, in call
return self.main(*args, **kwargs)
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/click/core.py”, line 782, in main
rv = self.invoke(ctx)
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/click/core.py”, line 1259, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/click/core.py”, line 1066, in invoke
return ctx.invoke(self.callback, **ctx.params)
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/click/core.py”, line 610, in invoke
return callback(*args, **kwargs)
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/amset/tools/run.py”, line 139, in run
runner.run()
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/amset/core/run.py”, line 62, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/memory_profiler.py”, line 336, in memory_usage
returned = f(*args, **kw)
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/amset/core/run.py”, line 117, in _run_wrapper
amset_data, scattering_time = self._do_scattering(amset_data)
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/amset/core/run.py”, line 271, in _do_scattering
scatter.calculate_scattering_rates(), scatter.scatterer_labels
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/amset/scattering/calculate.py”, line 351, in
calculate_scattering_rates
) = self.calculate_band_rates(spin, b_idx)
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/amset/scattering/calculate.py”, line 421, in
calculate_band_rates
ir_idx, elastic_rates[…, ir_idx] =
self._get_rate_from_queue()
File “/home/rajan/anaconda3/lib/python3.8/site-
packages/amset/scattering/calculate.py”, line 475, in
_get_rate_from_queue
raise MemoryError(
MemoryError: Some subprocessess were killed unexpectedly. Could be
OOM Killer?
Try reducing nworkers.

The following error with interpolation 4

Calculating rates for spin-down band 2
├── # k-points within Fermi–Dirac cut-offs: 29791
├── elastic: 88%|████████████████████████████▏ | 04:34<01:05Process MemTimer-1:
Killed
(base) [email protected]:~/Desktop/scn/amset/zero$ Traceback (most recent call last):
File “/home/rajan/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/rajan/anaconda3/lib/python3.8/site-packages/psutil/_pslinux.py”, line 1516, in wrapper
return fun(self, *args, **kwargs)
File “/home/rajan/anaconda3/lib/python3.8/site-packages/psutil/_common.py”, line 452, in wrapper
return fun(self)
File “/home/rajan/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/rajan/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/10040/stat’

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File “/home/rajan/anaconda3/lib/python3.8/site-packages/psutil/init.py”, line 373, in _init
self.create_time()
File “/home/rajan/anaconda3/lib/python3.8/site-packages/psutil/init.py”, line 723, in create_time
self._create_time = self._proc.create_time()
File “/home/rajan/anaconda3/lib/python3.8/site-packages/psutil/_pslinux.py”, line 1516, in wrapper
return fun(self, *args, **kwargs)
File “/home/rajan/anaconda3/lib/python3.8/site-packages/psutil/_pslinux.py”, line 1728, in create_time
ctime = float(self._parse_stat_file()[‘create_time’])
File “/home/rajan/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=10040)

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File “/home/rajan/anaconda3/lib/python3.8/multiprocessing/process.py”, line 315, in _bootstrap
self.run()
File “/home/rajan/anaconda3/lib/python3.8/site-packages/memory_profiler.py”, line 215, in run
cur_mem = _get_memory(
File “/home/rajan/anaconda3/lib/python3.8/site-packages/memory_profiler.py”, line 184, in _get_memory
return toolsbackend
File “/home/rajan/anaconda3/lib/python3.8/site-packages/memory_profiler.py”, line 128, in ps_util_tool
process = psutil.Process(pid)
File “/home/rajan/anaconda3/lib/python3.8/site-packages/psutil/init.py”, line 346, in init
self._init(pid)
File “/home/rajan/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 10040

Hi,

It seems your calculation is running out of memory during the scattering rate calculation. The error message is a bit buried in the full error log but the important bit is:

MemoryError: Some subprocessess were killed unexpectedly. Could be
OOM Killer? Try reducing nworkers.

Can you try running amset with nworkers: 1. This will force amset to only use a single core to calculate scattering. Alternatively, you can try reducing the number of doping/temperatures in your calculation.

Please let me know if that fixes your problem.

Best,
Alex

Sir
I met similar questions:
(1) when interpolation_factor<200, like 50 or 100:
amset run

Loading settings from: settings.yaml

             █████╗ ███╗   ███╗███████╗███████╗████████╗
            ██╔══██╗████╗ ████║██╔════╝██╔════╝╚══██╔══╝
            ███████║██╔████╔██║███████╗█████╗     ██║
            ██╔══██║██║╚██╔╝██║╚════██║██╔══╝     ██║
            ██║  ██║██║ ╚═╝ ██║███████║███████╗   ██║
            ╚═╝  ╚═╝╚═╝     ╚═╝╚══════╝╚══════╝   ╚═╝

                                                v0.4.9

  A. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson,
  A. Jain, in prep.

amset starting on 24 Apr 2021 at 15:11


Run parameters:
  ├── scattering_type: auto
  ├── doping: [-3.e+13]
  ├── temperatures: [300]
  ├── bandgap: 1.33
  ├── soc: False
  ├── zero_weighted_kpoints: prefer
  ├── interpolation_factor: 100
  ├── 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: 2.7054 s

Interpolation parameters:
  ├── k-point mesh: 113x113x113
  └── energy cutoff: 1.5 eV

Interpolating spin-up bands 7-11
  └── time: 4.8380 s

bandgap set to 1.330 eV, applying scissor of 0.809 eV

Generating tetrahedron mesh vertices
  └── time: 8.2194 s

Initializing tetrahedron band structure
  └── time: 4.8607 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 24 Apr 2021 at 15:11
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


(2) when  interpolation_factor is 200:
amset run

Loading settings from: settings.yaml


               █████╗ ███╗   ███╗███████╗███████╗████████╗
              ██╔══██╗████╗ ████║██╔════╝██╔════╝╚══██╔══╝
              ███████║██╔████╔██║███████╗█████╗     ██║
              ██╔══██║██║╚██╔╝██║╚════██║██╔══╝     ██║
              ██║  ██║██║ ╚═╝ ██║███████║███████╗   ██║
              ╚═╝  ╚═╝╚═╝     ╚═╝╚══════╝╚══════╝   ╚═╝

                                                  v0.4.9

    A. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson,
    A. Jain, in prep.


amset starting on 24 Apr 2021 at 15:14


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Run parameters:
  ├── scattering_type: auto
  ├── doping: [-3.e+13]
  ├── temperatures: [300]
  ├── bandgap: 1.33
  ├── 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: 5.4910 s

Interpolation parameters:
  ├── k-point mesh: 141x141x141
  └── energy cutoff: 1.5 eV

Interpolating spin-up bands 7-11
  └── time: 9.9653 s

bandgap set to 1.330 eV, applying scissor of 0.809 eV

Generating tetrahedron mesh vertices
  └── time: 17.4179 s

Initializing tetrahedron band structure
Killed
(base) [email protected]:/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/34788/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=34788)

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 34788

nworkers: 1 has been added.
May I know how to fix this problem?

It appears there is a problem desymmetrizing your wavefunction coefficients. Can you post the KPOINTS file for the calculation from which you extracted the wavefunction coefficients. Presumably this was not run on a 152x152x152 k-point mesh.

For your second error message it seems like the interpolation factor was too high and you ran out of memory.

Best,
Alex

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) [email protected]:/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

Dear Liang Zhang,

The issue is that you are using a line mode band structure calculation as an input to amset. Instead all amset inputs should be on a uniform k-point mesh (a regular, automatically generated Gamma-centered k-point mesh). This is the case for the deformation potentials, wavefunctions and vasprun.xml used in amset run.

There is an additional error in the interpolation_factor = 300. In this case you have run out of memory and the job has cancelled. I would suggest using a smaller interpolation factor.

Best,
Alex

My PBE band calculation 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
I’m a new hand and I’ve known it should be the problem of this Kpoints file, may I get one example of your Kpoints file for PBE band calculation? thank you, Sir.

Hi Liang Zhang,

You can use the same k-point mesh as for your SCF calculation.

KPT-Resolved Value to Generate K-Mesh: 0.010
0
Gamma
  31  31  31
0.0  0.0  0.0

Best,
Alex

Thank you, Sir! I did it successfully. I appreciate your reply greatly.