Hi Alex
I am trying to run the example file (Si and GaAs). In both cases, I am getting a similar error. I have pasted my output after amset run command fellow.
Thanks Harpriya
/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$
/$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/
| $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$
| $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$
| $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$
| $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$
| $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$
|__/ |__/|__/ |__/ \______/ |________/ |__/
v0.4.18
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 20 Jan 2023 at 00:21
Run parameters:
- scattering_type: ['IMP', 'ADP']
- doping: [-1.99e+14 -2.20e+15 -1.72e+16 -1.86e+17 -1.46e+18 -4.39e+18]
- temperatures: [300]
- bandgap: 1.14
- 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:
[[ 11.70 0.00 0.00]
[ 0.00 11.70 0.00]
[ 0.00 0.00 11.70]]
- static_dielectric:
[[ 11.70 0.00 0.00]
[ 0.00 11.70 0.00]
[ 0.00 0.00 11.70]]
- elastic_constant:
[[ 144.0 53.0 53.0 0.0 0.0 0.0]
[ 53.0 144.0 53.0 0.0 0.0 0.0]
[ 53.0 53.0 144.0 0.0 0.0 0.0]
[ 0.0 0.0 0.0 75.0 0.0 0.0]
[ 0.0 0.0 0.0 0.0 75.0 0.0]
[ 0.0 0.0 0.0 0.0 0.0 75.0]]
- deformation_potential: deformation.h5
- defect_charge: 1
- compensation_factor: 2
- 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: False
- write_mesh: True
- print_log: True
- write_log: True
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Structure information:
- formula: Si
- # sites: 2
- space group: Fd3-m
Lattice:
- a, b, c [angstrom]: 3.87, 3.87, 3.87
- a, b, y [deg]: 60, 60, 60
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
- # bands: 40
- # k-points: 195
- Fermi level: 5.655 eV
- spin polarized: False
- metallic: False
Band gap:
- indirect band gap: 0.623 eV
- direct band gap: 2.556 eV
- direct k-point: [0.00, 0.00, 0.00]
Valence band maximum:
- energy: 5.618 eV
- k-point: [0.00, 0.00, 0.00]
- band indices: 2, 3, 4
Conduction band minimum:
- energy: 6.240 eV
- k-point: [0.44, 0.44, 0.00]
- band indices: 5
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
- time: 10.2429 s
Interpolation parameters:
- k-point mesh: 105x105x105
- energy cutoff: 1.5 eV
Interpolating spin-up bands 2-6
- time: 2.9037 s
bandgap set to 1.140 eV, applying scissor of 0.524 eV
Generating tetrahedron mesh vertices
- time: 9.3476 s
Initializing tetrahedron band structure
- time: 6.8902 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
- time: 1.2569 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
- emin: -2.39 eV
- emax: 11.79 eV
- dos weight: 2
- n points: 1417
Generating tetrahedral DOS:
- time: 15.5361 s
Intrinsic DOS Fermi level: 5.9254 eV
DOS contains 6.001 electrons
Calculated Fermi levels:
conc [cm-3] temp [K] E_fermi [eV]
------------- ---------- --------------
-1.99e+14 300.0 6.1839
-2.20e+15 300.0 6.2461
-1.72e+16 300.0 6.2992
-1.86e+17 300.0 6.3608
-1.46e+18 300.0 6.4144
-4.39e+18 300.0 6.4437
Calculated Fermi-Dirac cut-offs:
- min: 6.492 eV
- max: 6.722 eV
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~
Scattering mechanisms to be calculated: IMP, ADP
Inverse screening length (b) and impurity concentration (N_i):
conc [cm-3] temp [K] b2 [a^-2] N_i [cm-3]
------------- ---------- ----------- ------------
-1.99e+14 300.0 3.33e-08 3.98e+14
-2.20e+15 300.0 3.69e-07 4.40e+15
-1.72e+16 300.0 2.88e-06 3.44e+16
-1.86e+17 300.0 3.11e-05 3.72e+17
-1.46e+18 300.0 2.41e-04 2.92e+18
-4.39e+18 300.0 7.03e-04 8.78e+18
Initializing deformation potential interpolator
ERROR: amset exiting on 20 Jan 2023 at 00:22
Traceback (most recent call last):
File "/home/Harpriya/.local/bin/amset", line 8, in <module>
sys.exit(cli())
File "/apps/compilers/anaconda3/2020/lib/python3.8/site-
packages/click/core.py", line 829, in __call__
return self.main(*args, **kwargs)
File "/apps/compilers/anaconda3/2020/lib/python3.8/site-
packages/click/core.py", line 782, in main
rv = self.invoke(ctx)
File "/apps/compilers/anaconda3/2020/lib/python3.8/site-
packages/click/core.py", line 1259, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/apps/compilers/anaconda3/2020/lib/python3.8/site-
packages/click/core.py", line 1066, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/apps/compilers/anaconda3/2020/lib/python3.8/site-
packages/click/core.py", line 610, in invoke
return callback(*args, **kwargs)
File "/home/Harpriya/.local/lib/python3.8/site-
packages/amset/tools/run.py", line 139, in run
runner.run()
File "/home/Harpriya/.local/lib/python3.8/site-
packages/amset/core/run.py", line 65, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
File "/home/Harpriya/.local/lib/python3.8/site-
packages/memory_profiler.py", line 379, in memory_usage
returned = f(*args, **kw)
File "/home/Harpriya/.local/lib/python3.8/site-
packages/amset/core/run.py", line 120, in _run_wrapper
amset_data, scattering_time = self._do_scattering(amset_data)
File "/home/Harpriya/.local/lib/python3.8/site-
packages/amset/core/run.py", line 264, in _do_scattering
scatter = ScatteringCalculator(
File "/home/Harpriya/.local/lib/python3.8/site-
packages/amset/scattering/calculate.py", line 177, in __init__
] = self.amset_data.overlap_calculator.get_coefficients(
File "/home/Harpriya/.local/lib/python3.8/site-
packages/amset/interpolation/wavefunction.py", line 88, in
get_coefficients
interp_coeffs = self.interpolate(spin, bands, kpoints)
File "/home/Harpriya/.local/lib/python3.8/site-
packages/amset/interpolation/periodic.py", line 147, in interpolate
interp_data.real = eval_linear(grid, data.real, v,
xto.LINEAR).reshape(
TypeError: expected dtype object, got 'numpy.dtype[float64]'