Error in runnung example file

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]'