I encountered many errors when testing amset with GaAs in the example folder. Can anyone help me solve this problem?
Thank you
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╚═╝ ╚═╝╚═╝ ╚═╝╚══════╝╚══════╝ ╚═╝
v0.4.20
Ganose, A. M., Park, J., Faghaninia, A., Woods-Robinson,
R., Persson, K. A., Jain, A. Efficient calculation of
carrier scattering rates from first principles.
Nat. Commun. 12, 2222 (2021)
amset starting on 25 May 2024 at 16:38
Run parameters:
├── scattering_type: auto
├── doping: [-3.e+13]
├── temperatures: [201 290 401 506 605 789 994]
├── bandgap: 3.1
├── soc: False
├── zero_weighted_kpoints: prefer
├── interpolation_factor: 50
├── wavefunction_coefficients: wavefunction.h5
├── use_projections: False
├── unity_overlap: 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:
├── formula: GaAs
├── # sites: 2
└── space group: F4̅3m
Lattice:
├── a, b, c [Å]: 4.07, 4.07, 4.07
└── α, β, γ [°]: 60, 60, 60
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
├── # bands: 64
├── # k-points: 165
├── Fermi level: 2.776 eV
├── spin polarized: False
└── metallic: False
Band gap:
├── direct band gap: 0.190 eV
└── direct k-point: [0.00, 0.00, 0.00]
Valence band maximum:
├── energy: 2.674 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 7, 8, 9
Conduction band minimum:
├── energy: 2.864 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 10
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
└── time: 7.6317 s
Interpolation parameters:
├── k-point mesh: 99x99x99
└── energy cutoff: 1.5 eV
Interpolating spin-up bands 7-10
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 May 2024 at 16:39
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
RuntimeError: Undefined plan with nthreads. This is a bug
└── time: 1.5871 s
bandgap set to 3.100 eV, applying scissor of 2.910 eV
Generating tetrahedron mesh vertices
ERROR: amset exiting on 25 May 2024 at 16:39
Traceback (most recent call last):
File "/home/phy1/.conda/envs/amset1/bin/amset", line 10, in
<module>
sys.exit(cli())
^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/click/core.py", line 1157, in __call__
return self.main(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/click/core.py", line 1078, in main
rv = self.invoke(ctx)
^^^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/click/core.py", line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/click/core.py", line 1434, in invoke
return ctx.invoke(self.callback, **ctx.params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/click/core.py", line 783, in invoke
return __callback(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/amset/tools/run.py", line 139, in run
runner.run()
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/amset/core/run.py", line 65, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/memory_profiler.py", line 379, in memory_usage
returned = f(*args, **kw)
^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/amset/core/run.py", line 114, in _run_wrapper
amset_data, interpolation_time = self._do_interpolation()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/amset/core/run.py", line 204, in _do_interpolation
amset_data = interpolater.get_amset_data(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/amset/interpolation/bandstructure.py", line 246, in
get_amset_data
) = get_kpoints_tetrahedral(
^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/amset/electronic_structure/kpoints.py", line 122, in
get_kpoints_tetrahedral
grid_mapping, grid_address = spglib.get_ir_reciprocal_mesh(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/spglib/spglib.py", line 1569, in get_ir_reciprocal_mesh
lattice, positions, numbers, _ = _expand_cell(cell)
^^^^^^^^^^^^^^^^^^
File "/home/phy1/.conda/envs/amset1/lib/python3.11/site-
packages/spglib/spglib.py", line 1999, in _expand_cell
lattice = np.array(np.transpose(cell[0]), dtype="double",
order="C")
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
TypeError: float() argument must be a string or a real number, not
'Atom'