Dear Prof. Alex
I have two questions
#important parameters
ENCUT = 500
K_POINTS = 18x18x18 (G-centered)
IBRION for band structure (wave function coefficient) = 2
vasprun.xml files used from " Dense uniform band structure and wave function coefficients"
#====
Que. 1:
With the above input setting in INCAR, why my input parameters are deviating from the data reported in the paper for Si?
Que. 2:
I am running amset run on Si system after setting all the input files but I am getting errors.
It runs well till " elastic: 100%|████████████████████████████████| 08:14<00:00"
But after that, it exit.
Log files are mentioned below. Please have a look.
Loading settings from: settings.yaml
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╚═╝ ╚═╝╚═╝ ╚═╝╚══════╝╚══════╝ ╚═╝
v0.4.17
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 Jul 2022 at 17:09
Run parameters:
├── scattering_type: auto
├── doping: [-3.e+13]
├── temperatures: [201 290 401 506 605 789 994]
├── bandgap: 0.61
├── soc: False
├── zero_weighted_kpoints: prefer
├── interpolation_factor: 20
├── wavefunction_coefficients: wavefunction.h5
├── use_projections: False
├── free_carrier_screening: False
├── high_frequency_dielectric:
│ [[ 34.21 0.00 0.00]
│ [ 0.00 34.21 0.00]
│ [ 0.00 0.00 34.21]]
├── static_dielectric:
│ [[ 34.21 0.00 0.00]
│ [ 0.00 34.21 0.00]
│ [ 0.00 0.00 34.21]]
├── elastic_constant:
│ [[ 152.7 0.0 0.0 0.0 0.0 0.0]
│ [ 0.0 152.7 0.0 0.0 0.0 0.0]
│ [ 0.0 0.0 152.7 0.0 0.0 0.0]
│ [ 0.0 0.0 0.0 76.3 0.0 0.0]
│ [ 0.0 0.0 0.0 0.0 76.3 0.0]
│ [ 0.0 0.0 0.0 0.0 0.0 76.3]]
├── deformation_potential: deformation.h5
├── defect_charge: 1
├── compensation_factor: 2
├── pop_frequency: 0
├── energy_cutoff: 1.5
├── fd_tol: 0.05
├── dos_estep: 0.01
├── symprec: 0.01
├── nworkers: 16
├── 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: Si
├── # sites: 8
└── space group: Fd3̅m
Lattice:
├── a, b, c [Å]: 5.47, 5.47, 5.47
└── α, β, γ [°]: 90, 90, 90
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
├── # bands: 24
├── # k-points: 220
├── Fermi level: 5.656 eV
├── spin polarized: False
└── metallic: False
Band gap:
├── indirect band gap: 0.610 eV
├── direct band gap: 0.726 eV
└── direct k-point: [0.06, 0.00, 0.00]
Valence band maximum:
├── energy: 5.617 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 14, 15, 16
Conduction band minimum:
├── energy: 6.227 eV
├── k-point: [0.17, 0.00, 0.00]
└── band indices: 17
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
└── time: 3.4505 s
Interpolation parameters:
├── k-point mesh: 73x73x73
└── energy cutoff: 1.5 eV
Interpolating spin-up bands 9-22
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
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):
File "/home/linux/soft/conda/lib/python3.9/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/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
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
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/linux/soft/conda/lib/python3.9/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
RuntimeError: Undefined plan with nthreads. This is a bug
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
File "/home/linux/soft/conda/lib/python3.9/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
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
RuntimeError: Undefined plan with nthreads. This is a bug
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
Traceback (most recent call last):
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
Exception ignored in: 'pyfftw.pyfftw._fftw_plan_with_nthreads_null'
ERROR: amset exiting on 25 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
File "/home/linux/soft/conda/lib/python3.9/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
ERROR: amset exiting on 25 Jul 2022 at 17:09
RuntimeError: Undefined plan with nthreads. This is a bug
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
RuntimeError: Undefined plan with nthreads. This is a bug
ERROR: amset exiting on 25 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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
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/linux/soft/conda/lib/python3.9/site-packages/pyfftw/builders/_utils.py", line 285, in _Xfftn
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/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
FFTW_object = pyfftw.FFTW(input_array, output_array, axes, direction,
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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 Jul 2022 at 17:09
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/linux/soft/conda/lib/python3.9/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: 1.8235 s
bandgap set to 0.610 eV, applying scissor of 0.002 eV
Generating tetrahedron mesh vertices
└── time: 2.1896 s
Initializing tetrahedron band structure
└── time: 4.1786 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing k-point mesh
├── Found initial mesh: 18.000 x 18.000 x 18.000
├── Integer mesh: 18 x 18 x 18
└── Using 48 symmetry operations
Desymmetrizing wavefunction coefficients
├── progress: 100%|████████████████████████████████| 00:02<00:00
└── time: 3.9159 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
├── emin: 1.41 eV
├── emax: 10.35 eV
├── dos weight: 2
└── n points: 894
Generating tetrahedral DOS:
├── DOS: 100%|████████████████████████████████| 00:23<00:00
└── time: 23.7991 s
Intrinsic DOS Fermi level: 5.9208 eV
DOS contains 16.003 electrons
Calculated Fermi levels:
conc [cm⁻³] temp [K] E_fermi [eV]
------------- ---------- --------------
-3.00e+13 201.0 5.9984
-3.00e+13 290.0 5.9233
-3.00e+13 401.0 5.9216
-3.00e+13 506.0 5.9219
-3.00e+13 605.0 5.9219
-3.00e+13 789.0 5.9213
-3.00e+13 994.0 5.9198
Calculated Fermi–Dirac cut-offs:
├── min: 5.921 eV
└── max: 6.874 eV
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~
Examining material properties to determine possible scattering
mechanisms
Scattering mechanisms to be calculated: ADP, IMP, POP
Initializing deformation potential interpolator
Inverse screening length (β) and impurity concentration (Nᵢᵢ):
conc [cm⁻³] temp [K] β² [a₀⁻²] Nᵢᵢ [cm⁻³]
------------- ---------- ----------- ------------
-3.00e+13 201.0 2.57e-09 6.00e+13
-3.00e+13 290.0 1.56e-08 6.00e+13
-3.00e+13 401.0 5.68e-07 6.00e+13
-3.00e+13 506.0 4.16e-06 6.00e+13
-3.00e+13 605.0 1.47e-05 6.00e+13
-3.00e+13 789.0 6.91e-05 6.01e+13
-3.00e+13 994.0 2.03e-04 5.97e+13
Initializing POP scattering
├── average N_po: inf
├── ω_po: 0 2π THz
└── ħω: 0.0000 eV
Forking 16 processes to calculate scattering
├── workers: 100%|████████████████████████████████| 00:00<00:00
└── time: 4.6809 s
Scattering information:
└── # ir k-points: 9139
Calculating rates for spin-up band 1
├── # k-points within Fermi–Dirac cut-offs: 0
└── time: 0.1091 s
Calculating rates for spin-up band 2
├── # k-points within Fermi–Dirac cut-offs: 0
└── time: 0.0930 s
Calculating rates for spin-up band 3
├── # k-points within Fermi–Dirac cut-offs: 0
└── time: 0.2794 s
Calculating rates for spin-up band 4
├── # k-points within Fermi–Dirac cut-offs: 0
└── time: 0.3337 s
Calculating rates for spin-up band 5
├── # k-points within Fermi–Dirac cut-offs: 0
└── time: 0.2845 s
Calculating rates for spin-up band 6
├── # k-points within Fermi–Dirac cut-offs: 0
└── time: 1.7895 s
Calculating rates for spin-up band 7
├── # k-points within Fermi–Dirac cut-offs: 0
└── time: 0.1665 s
Calculating rates for spin-up band 8
├── # k-points within Fermi–Dirac cut-offs: 0
└── time: 0.1508 s
Calculating rates for spin-up band 9
├── # k-points within Fermi–Dirac cut-offs: 93565
├── elastic: 100%|████████████████████████████████| 08:14<00:00
├── inelastic: 0%| | 00:00<?
ERROR: amset exiting on 25 Jul 2022 at 17:19
Traceback (most recent call last):
File "/home/linux/soft/conda/bin/amset", line 10, in <module>
sys.exit(cli())
File "/home/linux/soft/conda/lib/python3.9/site-
packages/click/core.py", line 1130, in __call__
return self.main(*args, **kwargs)
File "/home/linux/soft/conda/lib/python3.9/site-
packages/click/core.py", line 1055, in main
rv = self.invoke(ctx)
File "/home/linux/soft/conda/lib/python3.9/site-
packages/click/core.py", line 1657, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/home/linux/soft/conda/lib/python3.9/site-
packages/click/core.py", line 1404, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/home/linux/soft/conda/lib/python3.9/site-
packages/click/core.py", line 760, in invoke
return __callback(*args, **kwargs)
File "/home/linux/soft/conda/lib/python3.9/site-
packages/amset/tools/run.py", line 139, in run
runner.run()
File "/home/linux/soft/conda/lib/python3.9/site-
packages/amset/core/run.py", line 62, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
File "/home/linux/soft/conda/lib/python3.9/site-
packages/memory_profiler.py", line 377, in memory_usage
returned = f(*args, **kw)
File "/home/linux/soft/conda/lib/python3.9/site-
packages/amset/core/run.py", line 117, in _run_wrapper
amset_data, scattering_time = self._do_scattering(amset_data)
File "/home/linux/soft/conda/lib/python3.9/site-
packages/amset/core/run.py", line 271, in _do_scattering
scatter.calculate_scattering_rates(), scatter.scatterer_labels
File "/home/linux/soft/conda/lib/python3.9/site-
packages/amset/scattering/calculate.py", line 368, in
calculate_scattering_rates
) = self.calculate_band_rates(spin, b_idx)
File "/home/linux/soft/conda/lib/python3.9/site-
packages/amset/scattering/calculate.py", line 469, in
calculate_band_rates
inelastic_rates[..., ir_idx] += rate
ValueError: non-broadcastable output operand with shape (1,1,7)
doesn't match the broadcast shape (2,1,7)
resource_tracker: process died unexpectedly, relaunching. Some resources might leak.
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/multiprocessing/resource_tracker.py", line 201, in main
cache[rtype].remove(name)
KeyError: '/mp-o85c0w8p'
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/multiprocessing/resource_tracker.py", line 201, in main
cache[rtype].remove(name)
KeyError: '/mp-tohage5y'
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/multiprocessing/resource_tracker.py", line 201, in main
cache[rtype].remove(name)
KeyError: '/mp-egxo_tli'
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/multiprocessing/resource_tracker.py", line 201, in main
cache[rtype].remove(name)
KeyError: '/mp-twbhmd99'
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/multiprocessing/resource_tracker.py", line 201, in main
cache[rtype].remove(name)
KeyError: '/mp-5dn7xs8z'
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/multiprocessing/resource_tracker.py", line 201, in main
cache[rtype].remove(name)
KeyError: '/mp-th9hf76e'
^CError in atexit._run_exitfuncs:
Traceback (most recent call last):
File "/home/linux/soft/conda/lib/python3.9/multiprocessing/util.py", line 300, in _run_finalizers
finalizer()
File "/home/linux/soft/conda/lib/python3.9/multiprocessing/util.py", line 224, in __call__
res = self._callback(*self._args, **self._kwargs)
File "/home/linux/soft/conda/lib/python3.9/multiprocessing/queues.py", line 201, in _finalize_join
thread.join()
File "/home/linux/soft/conda/lib/python3.9/threading.py", line 1053, in join
self._wait_for_tstate_lock()
File "/home/linux/soft/conda/lib/python3.9/threading.py", line 1073, in _wait_for_tstate_lock
if lock.acquire(block, timeout):
KeyboardInterrupt
├── inelastic: 0%| | 32:00<?