Dear developers and users,
I try to control number bands while creating wavefunction.h5 as follows
$> amset wave -w WAVECAR -b 13:16 -z prefer
******* Getting wavefunction coefficients *******Including bands 13—16
******* Automatically choosing plane wave cutoff *******
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? **
Any comments and suggestions are highly appreciated
$> amset run --directory ./
Loading settings from: settings.yaml
█████╗ ███╗ ███╗███████╗███████╗████████╗ ██╔══██╗████╗ ████║██╔════╝██╔════╝╚══██╔══╝ ███████║██╔████╔██║███████╗█████╗ ██║ ██╔══██║██║╚██╔╝██║╚════██║██╔══╝ ██║ ██║ ██║██║ ╚═╝ ██║███████║███████╗ ██║ ╚═╝ ╚═╝╚═╝ ╚═╝╚══════╝╚══════╝ ╚═╝ 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) $>
Setting file
$> cat settings.yaml
doping: -1E13:-1E16:4
temperatures: 100:1000:10scattering_type: [ADP, PIE, POP]
use_projections: False
free_carrier_screening: False
wavefunction_coefficients: wavefunction.h5#electronic_structure settings
interpolation_factor: 30
bandgap: 2.75
scissor: 0.0
energy_cutoff: 200.0#required for: POP
pop_frequency: 2.06#materials properties - # required for ADP
deformation_potential: deformation.h5#required for: PIE, ADP
elastic_constant:
- [ 6.17211 , 2.23026 , -0.07242 , 0.00000 , 0.01809 , 0.00000]
- [ 2.23026 , 6.17211 , -0.07242 , 0.00000 , -0.01809 , 0.00000]
- [ 0.07242 , 0.07242 , 0.19908 , 0.00000 , 0.00000 , 0.00000]
- [ 0.00000 , 0.00000 , 0.00000 , 1.97093 , 0.00000 , 0.01809]
- [ 0.01809 , 0.01809 , 0.00000 , 0.00000 , -0.09555 , 0.00000]
- [ 0.00000 , 0.00000 , 0.00000 , 0.01809 , 0.00000 , -0.09555]
#required for: POP, IMP
static_dielectric:
- [6.845586 , 0.000000 , 0.000000]
- [0.000000 , 6.845586 , 0.000000]
- [0.000000 , 0.000000 , 1.287172]
#required for: POP, PIE
high_frequency_dielectric:
- [2.321590 , 0.000000 , 0.000000]
- [0.000000 , 2.321590 , 0.000000]
- [0.000000 , 0.000000 , 1.267329]
#required for: PIE
piezoelectric_constant:
- [ 0.00000 , 0.00000 , 0.00000 , 0.01411 , 0.00000 , 0.00092]
- [ 0.01411 , -0.01411 , 0.00000 , 0.00000 , 0.00092 , 0.00000]
- [-0.00562 , -0.00562 , -0.00271 , 0.00000 , 0.00000 , 0.00000]
#performance settings
write_mesh: true#output options and settings:
calculate_mobility: True
#separate_scattering_mobility: True
file_format: json #other options are yaml and txt
print_log: True
Best regards,
Muthu
Research, Insti. of Exp. Physics
TU Freiberg, Germany