Hi everyone,
I am trying to use the latest version of AMSET to calculate the scattering rate for a spin-polarized material, but I have encountered the error mentioned below. How can I fix it?
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╚═╝ ╚═╝╚═╝ ╚═╝╚══════╝╚══════╝ ╚═╝
v0.5.0
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 21 Jun 2025 at 14:27
Run parameters:
├── scattering_type: ['IMP', 'ADP', 'POP']
├── doping: [ 1.e+19 -1.e+19]
├── temperatures: [300 400 500 600]
├── soc: False
├── zero_weighted_kpoints: prefer
├── interpolation_factor: 30
├── wavefunction_coefficients: wavefunction.h5
├── use_projections: False
├── unity_overlap: False
├── free_carrier_screening: False
├── high_frequency_dielectric:
│ [[ 8.63 -0.00 0.00]
│ [ 0.00 8.63 0.00]
│ [ 0.00 0.00 7.29]]
├── static_dielectric:
│ [[ 9.51 -0.00 0.00]
│ [ 0.00 9.51 0.00]
│ [ 0.00 0.00 7.45]]
├── elastic_constant:
│ [[ 46.4 12.8 9.5 -0.2 -0.7 -2.3]
│ [ 12.8 45.9 9.1 -0.1 -0.1 3.1]
│ [ 9.5 9.1 26.1 -0.1 -0.3 0.3]
│ [ -0.2 -0.1 -0.1 16.6 2.8 -0.2]
│ [ -0.7 -0.1 -0.3 2.8 8.9 0.1]
│ [ -2.3 3.1 0.3 -0.2 0.1 8.5]]
├── deformation_potential: deformation.h5
├── defect_charge: 1
├── compensation_factor: 2
├── pop_frequency: 6.04
├── 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:
R-3
├── formula: CrI₃
├── # sites: 8
└── space group: R3̅
Lattice:
├── a, b, c [Å]: 7.57, 7.57, 7.57
└── α, β, γ [°]: 54, 54, 54
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
├── # bands: 180
├── # k-points: 40
├── Fermi level: 4.187 eV
├── spin polarized: True
└── metallic: False
Band gap:
├── indirect band gap: 0.857 eV
├── direct band gap: 1.034 eV
└── direct k-point: [0.50, 0.50, 0.50], [0.50, 0.00, -0.00]
Valence band maximum:
├── energy: 4.054 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 35, 36(Up), (Down)
Conduction band minimum:
├── energy: 4.910 eV
├── k-point: [0.50, 0.50, 0.50]
└── band indices: 37, 38(Up), (Down)
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
└── time: 0.3778 s
Interpolation parameters:
├── k-point mesh: 27x27x27
└── energy cutoff: 1.5 eV
Interpolating spin-up bands 29-40
└── time: 0.4658 s
Interpolating spin-down bands 24-30
└── time: 0.1433 s
Generating tetrahedron mesh vertices
└── time: 0.1026 s
Initializing tetrahedron band structure
└── time: 1.5701 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing k-point mesh
├── Found initial mesh: 6.000 x 6.000 x 6.000
├── Integer mesh: 6 x 6 x 6
└── Using 6 symmetry operations
Desymmetrizing wavefunction coefficients
├── progress: 100%|████████████████████████████████| 00:00<00:00
├── progress: 100%|████████████████████████████████| 00:00<00:00
└── time: 0.4383 s
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DOS parameters:
├── emin: 2.23 eV
├── emax: 5.58 eV
├── dos weight: 1
└── n points: 335
Generating tetrahedral DOS:
├── DOS: 100%|████████████████████████████████| 00:02<00:00
├── DOS: 100%|████████████████████████████████| 00:01<00:00
└── time: 4.6577 s
Intrinsic DOS Fermi level: 4.4815 eV
DOS contains 15.002 electrons
Calculated Fermi levels:
conc [cm⁻³] temp [K] E_fermi [eV]
------------- ---------- --------------
1.00e+19 300.0 4.1036
1.00e+19 400.0 4.1376
1.00e+19 500.0 4.1769
1.00e+19 600.0 4.2204
-1.00e+19 300.0 4.8215
-1.00e+19 400.0 4.7807
-1.00e+19 500.0 4.7365
-1.00e+19 600.0 4.6898
Calculated Fermi–Dirac cut-offs:
├── min: 3.615 eV
└── max: 5.260 eV
~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~
Scattering mechanisms to be calculated: IMP, ADP, POP
Inverse screening length (β) and impurity concentration (Nᵢᵢ):
conc [cm⁻³] temp [K] β² [a₀⁻²] Nᵢᵢ [cm⁻³]
------------- ---------- ----------- ------------
1.00e+19 300.0 2.11e-03 2.00e+19
1.00e+19 400.0 1.62e-03 2.00e+19
1.00e+19 500.0 1.31e-03 2.00e+19
1.00e+19 600.0 1.10e-03 2.00e+19
-1.00e+19 300.0 2.19e-03 2.00e+19
-1.00e+19 400.0 1.65e-03 2.00e+19
-1.00e+19 500.0 1.32e-03 2.00e+19
-1.00e+19 600.0 1.10e-03 2.00e+19
Initializing deformation potential interpolator
ERROR: amset exiting on 21 Jun 2025 at 14:27
Traceback (most recent call last):
File "/fs2/home/chenying/work/CrI3/bulk/amset/amset-test.py",
line 34, in <module>
amset_data = runner.run()
File "/fs2/home/chenying/.conda/envs/amset2/lib/python3.10/site-
packages/amset/core/run.py", line 65, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
File "/fs2/home/chenying/.conda/envs/amset2/lib/python3.10/site-
packages/memory_profiler.py", line 379, in memory_usage
returned = f(*args, **kw)
File "/fs2/home/chenying/.conda/envs/amset2/lib/python3.10/site-
packages/amset/core/run.py", line 120, in _run_wrapper
amset_data, scattering_time = self._do_scattering(amset_data)
File "/fs2/home/chenying/.conda/envs/amset2/lib/python3.10/site-
packages/amset/core/run.py", line 264, in _do_scattering
scatter = ScatteringCalculator(
File "/fs2/home/chenying/.conda/envs/amset2/lib/python3.10/site-
packages/amset/scattering/calculate.py", line 111, in __init__
self.scatterers = self.get_scatterers(scattering_type,
settings, amset_data)
File "/fs2/home/chenying/.conda/envs/amset2/lib/python3.10/site-
packages/amset/scattering/calculate.py", line 354, in
get_scatterers
return [
File "/fs2/home/chenying/.conda/envs/amset2/lib/python3.10/site-
packages/amset/scattering/calculate.py", line 355, in <listcomp>
_scattering_mechanisms[name].from_amset_data(settings,
amset_data)
File "/fs2/home/chenying/.conda/envs/amset2/lib/python3.10/site-
packages/amset/scattering/elastic.py", line 118, in from_amset_data
equal = check_nbands_equal(deformation_potential, amset_data)
File "/fs2/home/chenying/.conda/envs/amset2/lib/python3.10/site-
packages/amset/core/data.py", line 539, in check_nbands_equal
nbands_equal = [
File "/fs2/home/chenying/.conda/envs/amset2/lib/python3.10/site-
packages/amset/core/data.py", line 540, in <listcomp>
amset_data.energies[s].shape[0] == interpolator.nbands[s]
KeyError: <Spin.down: -1>