Hi Alex,
I have faced the following error during the “amset run”. Can you please help me to identify the cause of error and solve the problem.
Thank you
Sampad
amset starting on 26 Dec 2022 at 03:49
Run parameters:
├── scattering_type: auto
├── doping: [-1.e+21 -5.e+20 -1.e+20 -5.e+19 -1.e+19 -5.e+18 -1.e+18 -5.e+17 -1.e+17
-5.e+16 -1.e+16 -5.e+15 -1.e+15 1.e+15 5.e+15 1.e+16 5.e+16 1.e+17
5.e+17 1.e+18 5.e+18 1.e+19 5.e+19 1.e+20 5.e+20 1.e+21]
├── temperatures: [ 200. 250. 300. 350. 400. 450. 500. 550. 600. 650. 700. 750.
800. 850. 900. 950. 1000.]
├── bandgap: 2.1351
├── soc: True
├── zero_weighted_kpoints: prefer
├── interpolation_factor: 10
├── wavefunction_coefficients: ./wavefunction.h5
├── use_projections: False
├── unity_overlap: False
├── free_carrier_screening: False
├── high_frequency_dielectric:
│ [[ 8.28 0.00 0.00]
│ [ 0.00 8.23 0.00]
│ [ 0.00 0.00 9.35]]
├── static_dielectric:
│ [[ 10.94 0.00 0.00]
│ [ 0.00 10.90 0.00]
│ [ 0.00 0.00 12.94]]
├── elastic_constant:
│ [[ 42.5 22.9 27.6 0.0 0.0 0.0]
│ [ 22.9 42.5 27.6 0.0 0.0 0.0]
│ [ 27.6 27.6 44.4 0.0 0.0 0.0]
│ [ 0.0 0.0 0.0 18.8 0.0 0.0]
│ [ 0.0 0.0 0.0 0.0 18.8 0.0]
│ [ 0.0 0.0 0.0 0.0 0.0 13.9]]
├── deformation_potential: deformation.h5
├── defect_charge: 1
├── compensation_factor: 2
├── pop_frequency: 6.71
├── 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: False
├── file_format: json
├── write_input: True
├── write_mesh: True
├── print_log: True
└── write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
├── formula: XXX
├── # sites: 8
└── space group: I4̅2d
Lattice:
├── a, b, c [Å]: 7.44, 7.44, 7.44
└── α, β, γ [°]: 130, 130, 73
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
├── # bands: 50
├── # k-points: 70
├── Fermi level: 2.713 eV
├── spin polarized: False
└── metallic: False
Band gap:
├── indirect band gap: 2.135 eV
├── direct band gap: 2.215 eV
└── direct k-point: [0.00, 0.00, 0.00]
Valence band maximum:
├── energy: 2.275 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 32
Conduction band minimum:
├── energy: 4.410 eV
├── k-point: [0.00, 0.00, 0.50]
└── band indices: 33
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
└── time: 0.1440 s
Interpolation parameters:
├── k-point mesh: 31x31x39
└── energy cutoff: 1.5 eV
Interpolating spin-up bands 24-42
└── time: 0.2565 s
bandgap set to 2.135 eV, applying scissor of 0.000 eV
Generating tetrahedron mesh vertices
└── time: 0.1918 s
Initializing tetrahedron band structure
└── time: 3.7592 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing k-point mesh
├── Found initial mesh: 1198.050 x 2096.612 x 4193.048
├── Integer mesh: 1198 x 2097 x 4193
└── Using 16 symmetry operations
ERROR: amset exiting on 26 Dec 2022 at 03:49
Traceback (most recent call last):
File "/opt/intel/oneapi/intelpython/latest/bin/amset", line 33,
in <module>
sys.exit(load_entry_point('amset==0.4.18', 'console_scripts',
'amset')())
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/click/core.py", line 1130, in __call__
return self.main(*args, **kwargs)
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/click/core.py", line 1055, in main
rv = self.invoke(ctx)
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/click/core.py", line 1657, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/click/core.py", line 1404, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/click/core.py", line 760, in invoke
return __callback(*args, **kwargs)
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/amset-0.4.18-py3.7.egg/amset/tools/run.py", line 139, in
run
runner.run()
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/amset-0.4.18-py3.7.egg/amset/core/run.py", line 71, in run
multiprocess=True,
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/memory_profiler-0.60.0-py3.7.egg/memory_profiler.py", line
377, in memory_usage
returned = f(*args, **kw)
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/amset-0.4.18-py3.7.egg/amset/core/run.py", line 114, in
_run_wrapper
amset_data, interpolation_time = self._do_interpolation()
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/amset-0.4.18-py3.7.egg/amset/core/run.py", line 224, in
_do_interpolation
self.settings["wavefunction_coefficients"]
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/amset-0.4.18-py3.7.egg/amset/interpolation/wavefunction.py
", line 67, in from_file
return cls.from_coefficients(coeff, gpoints, kpoints,
structure)
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-
packages/amset-0.4.18-py3.7.egg/amset/interpolation/wavefunction.py
", line 80, in from_coefficients
structure, kpoints, time_reversal=True, return_mapping=True,
symprec=symprec
File "/opt/intel/oneapi/intelpython/latest/lib/python3.7/site-pac
kages/amset-0.4.18-py3.7.egg/amset/electronic_structure/symmetry.py
", line 157, in expand_kpoints
raise ValueError(f"Expected {n_expected} points but found
{n_mapped}")
ValueError: Expected 10533679758 points but found 57