/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ v0.4.15 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 23 Apr 2024 at 17:16 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Run parameters: - scattering_type: auto - doping: [-1.1e+17] - temperatures: [ 50 100 150 200 300 400 500 600 700 800 900 1000] - bandgap: 2.41 - soc: False - zero_weighted_kpoints: prefer - interpolation_factor: 100 - wavefunction_coefficients: wavefunction.h5 - use_projections: False - free_carrier_screening: False - high_frequency_dielectric: [[ 4.00 0.00 0.00] [ 0.00 4.00 0.00] [ 0.00 0.00 4.00]] - static_dielectric: [[ 14.54 0.00 0.00] [ 0.00 14.54 0.00] [ 0.00 0.00 14.54]] - elastic_constant: [[ 28.0 19.8 19.8 0.0 0.0 0.0] [ 19.8 28.0 19.8 0.0 0.0 -0.0] [ 19.8 19.8 28.0 -0.0 -0.0 -0.0] [ 0.0 0.0 -0.0 10.1 -0.0 0.0] [ 0.0 0.0 -0.0 -0.0 10.1 0.0] [ 0.0 -0.0 -0.0 0.0 0.0 10.1]] - deformation_potential: deformation.h5 - defect_charge: 1 - compensation_factor: 2 - pop_frequency: 0.24 - 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: - formula: Cs2AgAlBr6 - # sites: 40 - space group: Fm3-m Lattice: - a, b, c [angstrom]: 10.94, 10.94, 10.94 - a, b, y [deg]: 90, 90, 90 ~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~ Input band structure information: - # bands: 180 - # k-points: 35 - Fermi level: 0.202 eV - spin polarized: False - metallic: False Band gap: - direct band gap: 1.203 eV - direct k-point: [0.00, 0.00, 0.00] Valence band maximum: - energy: 0.159 eV - k-point: [0.00, 0.00, 0.00] - band indices: 146, 147, 148 Conduction band minimum: - energy: 1.362 eV - k-point: [0.00, 0.00, 0.00] - band indices: 149 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~ Getting band interpolation coefficients - time: 2.4491 s Interpolation parameters: - k-point mesh: 69x69x69 - energy cutoff: 1.5 eV Interpolating spin-up bands 102-150 - time: 13.6018 s bandgap set to 2.410 eV, applying scissor of 1.208 eV Generating tetrahedron mesh vertices - time: 2.8559 s Initializing tetrahedron band structure - time: 35.5713 s Initializing momentum relaxation time factor calculator Initializing wavefunction overlap calculator Desymmetrizing k-point mesh - Found initial mesh: 8.000 x 8.000 x 8.000 - Integer mesh: 8 x 8 x 8 - Using 48 symmetry operations Desymmetrizing wavefunction coefficients - time: 23.1302 s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS parameters: - emin: -2.08 eV - emax: 4.46 eV - dos weight: 2 - n points: 654 Generating tetrahedral DOS: - time: 44.6275 s Intrinsic DOS Fermi level: 0.7608 eV DOS contains 94.161 electrons ERROR: amset exiting on 23 Apr 2024 at 17:18 Traceback (most recent call last): File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/data.py", line 216, in set_doping_and_temperatures ) = self.dos.get_fermi( File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/electronic_structure/dos.py", line 224, in get_fermi raise ValueError( ValueError: Could not find fermi within 100.0% of concentration=-1.6300318261937907e-08 During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/data/home/dxl20/miniconda3/bin/amset", line 8, in sys.exit(cli()) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/click/core.py", line 1128, in __call__ return self.main(*args, **kwargs) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/click/core.py", line 1053, in main rv = self.invoke(ctx) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/click/core.py", line 1659, in invoke return _process_result(sub_ctx.command.invoke(sub_ctx)) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/click/core.py", line 1395, in invoke return ctx.invoke(self.callback, **ctx.params) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/click/core.py", line 754, in invoke return __callback(*args, **kwargs) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/tools/run.py", line 139, in run runner.run() File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/run.py", line 62, in run mem_usage, (amset_data, usage_stats) = memory_usage( File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/memory_profiler.py", line 336, in memory_usage returned = f(*args, **kw) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/run.py", line 114, in _run_wrapper amset_data, dos_time = self._do_dos(amset_data) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/run.py", line 233, in _do_dos amset_data.set_doping_and_temperatures( File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/data.py", line 226, in set_doping_and_temperatures raise ValueError( ValueError: Could not calculate Fermi level position.Try a denser k-point mesh.