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Using cutoff: 200.0 eV
100%|███████████████████████████████| 16/16 [00:00<00:00, 313.67it/s]
Writing coefficients to wavefunction.h5
$>
However I get the following error regarding the number of bands. I set energy_cutoff: 200.0, the value, given by amset wave while creating wavefunction.h5. How can I resolve this issue? since Any comments and suggestions are highly appreciated
$> amset run --directory ./
Loading settings from: settings.yaml
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╚═╝ ╚═╝╚═╝ ╚═╝╚══════╝╚══════╝ ╚═╝
v0.4.22
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 18 Feb 2025 at 20:44
Run parameters:
├── scattering_type: ['ADP', 'PIE', 'POP']
├── doping: [-1.e+13 -1.e+14 -1.e+15 -1.e+16]
├── temperatures: [ 100. 200. 300. 400. 500. 600. 700. 800. 900. 1000.]
├── scissor: 0.0
├── bandgap: 2.75
├── 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:
│ [[ 2.32 0.00 0.00]
│ [ 0.00 2.32 0.00]
│ [ 0.00 0.00 1.27]]
├── static_dielectric:
│ [[ 6.85 0.00 0.00]
│ [ 0.00 6.85 0.00]
│ [ 0.00 0.00 1.29]]
├── elastic_constant:
│ [[ 6.2 2.2 -0.1 0.0 0.0 0.0]
│ [ 2.2 6.2 -0.1 0.0 -0.0 0.0]
│ [ 0.1 0.1 0.2 0.0 0.0 0.0]
│ [ 0.0 0.0 0.0 2.0 0.0 0.0]
│ [ 0.0 0.0 0.0 0.0 -0.1 0.0]
│ [ 0.0 0.0 0.0 0.0 0.0 -0.1]]
├── deformation_potential: deformation.h5
├── piezoelectric_constant:
│ [[ 0.0000 0.0000 0.0000 0.0141 0.0000 0.0009]
│ [ 0.0141 -0.0141 0.0000 0.0000 0.0009 0.0000]
│ [-0.0056 -0.0056 -0.0027 0.0000 0.0000 0.0000]]
├── defect_charge: 1
├── compensation_factor: 2
├── pop_frequency: 2.06
├── energy_cutoff: 200.0
├── 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: PbIBr
├── # sites: 3
└── space group: P3m1
Lattice:
├── a, b, c [Å]: 4.49, 4.49, 24.49
└── α, β, γ [°]: 90, 90, 120
~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~
Input band structure information:
├── # bands: 20
├── # k-points: 16
├── Fermi level: -4.227 eV
├── spin polarized: False
└── metallic: False
Band gap:
├── indirect band gap: 2.771 eV
├── direct band gap: 3.061 eV
└── direct k-point: [0.00, 0.00, 0.00]
Valence band maximum:
├── energy: -4.452 eV
├── k-point: [0.18, 0.09, -0.00]
└── band indices: 14
Conduction band minimum:
├── energy: -1.681 eV
├── k-point: [0.00, 0.00, 0.00]
└── band indices: 15
~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~
Getting band interpolation coefficients
└── time: 0.0561 s
Interpolation parameters:
├── k-point mesh: 43x43x7
└── energy cutoff: 200.0 eV
Interpolating spin-up bands 1-20
└── time: 0.3379 s
bandgap set to 2.750 eV, applying scissor of -0.001 eV
Generating tetrahedron mesh vertices
└── time: 0.1239 s
Initializing tetrahedron band structure
└── time: 0.9065 s
Initializing momentum relaxation time factor calculator
Initializing wavefunction overlap calculator
Desymmetrizing k-point mesh
├── Found initial mesh: 11.000 x 11.000 x 1.000
├── Integer mesh: 11 x 11 x 1
└── Using 12 symmetry operations
Desymmetrizing wavefunction coefficients
├── progress: 100%|████████████████████████████████| 00:00<00:00
└── time: 0.0960 s
ERROR: amset exiting on 18 Feb 2025 at 20:44
Traceback (most recent call last):
File "/home/mv27lepe/.local/bin/amset", line 10, in <module>
sys.exit(cli())
^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/click/core.py", line 1161, in __call__
return self.main(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/click/core.py", line 1082, in main
rv = self.invoke(ctx)
^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/click/core.py", line 1697, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/click/core.py", line 1443, in invoke
return ctx.invoke(self.callback, **ctx.params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/click/core.py", line 788, in invoke
return __callback(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/tools/run.py", line 139, in run
runner.run()
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/core/run.py", line 65, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/memory_profiler.py", line 379, in memory_usage
returned = f(*args, **kw)
^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/core/run.py", line 114, in _run_wrapper
amset_data, interpolation_time = self._do_interpolation()
^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/core/run.py", line 226, in _do_interpolation
amset_data.set_overlap_calculator(overlap_calculator)
File "/home/mv27lepe/.local/lib/python3.11/site-
packages/amset/core/data.py", line 125, in set_overlap_calculator
raise RuntimeError(
RuntimeError: Overlap calculator does not have the correct number
of bands
If using wavefunction coefficients, ensure they were generated
using the same energy_cutoff (not encut)
$>
Dear developers and users,
I try to control number bands while creating wavefunction.h5 as follows
However I get the following error regarding the number of bands. I set energy_cutoff: 200.0, the value, given by amset wave while creating wavefunction.h5. How can I resolve this issue? since
Any comments and suggestions are highly appreciated
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Best regards,
Muthu
Research, Insti. of Exp. Physics
TU Freiberg, Germany
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