Error in AMSET scattering rate calculations for a 2d spin polarized system

AMSET
1

Hi everyone,
I am trying to calculate scattering rate for a 2d spin polarized system, but I am getting this error mentioned below.

  `indent preformatted text by 4 spaces`
     /$$$$$$  /$$      /$$  /$$$$$$  /$$$$$$$$ /$$$$$$$$
    /$$__  $$| $$$    /$$$ /$$__  $$| $$_____/|__  $$__/
   | $$  \ $$| $$$$  /$$$$| $$  \__/| $$         | $$
   | $$$$$$$$| $$ $$/$$ $$|  $$$$$$ | $$$$$      | $$
   | $$__  $$| $$  $$$| $$ \____  $$| $$__/      | $$
   | $$  | $$| $$\  $ | $$ /$$  \ $$| $$         | $$
   | $$  | $$| $$ \/  | $$|  $$$$$$/| $$$$$$$$   | $$
   |__/  |__/|__/     |__/ \______/ |________/   |__/

                                                v0.4.8

  A. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson,
  A. Jain, in prep.

amset starting on 19 Feb 2021 at 11:51


Run parameters:
  - scattering_type: ['ADP']
  - doping: [-1.99e+14 -2.20e+15 -1.72e+16 -1.86e+17 -1.46e+18 -4.39e+18]
  - temperatures: [300]
  - soc: False
  - zero_weighted_kpoints: prefer
  - interpolation_factor: 5
  - wavefunction_coefficients: wavefunction.h5
  - use_projections: 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: 
      [[ 366.0   99.0    5.0    0.0    0.0   -0.6]
       [  99.0  366.0    5.0    0.0    0.0    0.6]
       [   5.0    5.0   28.0    0.0    0.0    0.0]
       [   0.0    0.0    0.0  134.0    0.6    0.0]
       [   0.0    0.0    0.0    0.6    6.5    0.0]
       [  -0.6    0.6    0.0    0.0    0.0    6.5]]
  - 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: CrI3
  - # sites: 8
  - space group: P3-1m

Lattice:
  - a, b, c [angstrom]: 7.06, 7.06, 21.06
  - a, b, y [deg]: 90, 90, 120


~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~

Input band structure information:
  - # bands: 72
  - # k-points: 120
  - Fermi level: -2.992 eV
  - spin polarized: True
  - metallic: False

Band gap:
  - indirect band gap: 1.131 eV
  - direct band gap: 1.148 eV
  - direct k-point: [0.14, 0.14, 0.00], [0.50, 0.00, 0.00]

Valence band maximum:
  - energy: -3.109 eV
  - k-point: [0.16, 0.16, 0.00]
  - band indices: 30(Up), (Down)

Conduction band minimum:
  - energy: -1.977 eV
  - k-point: [0.33, 0.33, 0.00]
  - band indices: 31(Up), (Down)


~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~

Getting band interpolation coefficients
  - time: 0.2467 s

Interpolation parameters:
  - k-point mesh: 27x27x7
  - energy cutoff: 1.5 eV

Interpolating spin-up bands 19-34
  - time: 0.1443 s

Interpolating spin-down bands 17-30
  - time: 0.1293 s

Generating tetrahedron mesh vertices> 
>     - time: 0.0903 s
> 
>   Initializing tetrahedron band structure
>     - time: 0.6108 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: 1.3853 s


  ERROR: amset exiting on 19 Feb 2021 at 11:51
Traceback (most recent call last):
  File "Si.py", line 37, in <module>
    amset_data = runner.run()
  File "/home/ajay/amset/amset/core/run.py", line 61, in run
    mem_usage, (amset_data, usage_stats) = memory_usage(
  File "/home/ajay/.local/lib/python3.8/site-
packages/memory_profiler.py", line 336, in memory_usage
    returned = f(*args, **kw)
  File "/home/ajay/amset/amset/core/run.py", line 110, in 
_run_wrapper
    amset_data, interpolation_time = self._do_interpolation()
  File "/home/ajay/amset/amset/core/run.py", line 221, in 
_do_interpolation
    amset_data.set_overlap_calculator(overlap_calculator)
  File "/home/ajay/amset/amset/core/data.py", line 119, in 
set_overlap_calculator
    equal = check_nbands_equal(overlap_calculator, self)
  File "/home/ajay/amset/amset/core/data.py", line 539, in 
check_nbands_equal
    nbands_equal = [
  File "/home/ajay/amset/amset/core/data.py", line 540, in 
<listcomp>
    amset_data.energies[s].shape[0] == interpolator.nbands[s]
KeyError: <Spin.down: -1>



thank you for the help in advance
2

Hi @atransport, apologies for the delay getting back to you.

Thanks for raising this issue. I’m looking into the fix now and will push a new version once the fix is done.

Best,
Alex

3

Dear @atransport , AMSET code right now, cannot deal with the 2D system. Please have a look at the previous page:

Best wishes,
Zhibin