/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ 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 Nov 2021 at 09:07 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Run parameters: - scattering_type: auto - doping: [-1.e+17] - temperatures: [ 0 100 200 300 400 500 600 700 800 900 1000] - bandgap: 2.07 - soc: False - zero_weighted_kpoints: prefer - interpolation_factor: 60 - wavefunction_coefficients: wavefunction.h5 - use_projections: False - free_carrier_screening: False - high_frequency_dielectric: [[ 4.08 0.00 0.00] [ 0.00 4.17 0.00] [ 0.00 0.00 4.19]] - static_dielectric: [[ 11.32 0.00 0.00] [ 0.00 11.51 0.00] [ 0.00 0.00 13.82]] - elastic_constant: [[ 199.0 112.0 125.0 0.0 -2.0 0.0] [ 112.0 312.0 62.0 0.0 1.0 0.0] [ 125.0 62.0 298.0 0.0 17.0 0.0] [ 0.0 -0.0 -0.0 39.0 0.0 0.0] [ -2.0 1.0 17.0 0.0 77.0 0.0] [ 0.0 0.0 0.0 3.0 0.0 95.0]] - deformation_potential: deformation.h5 - defect_charge: 1 - compensation_factor: 2 - pop_frequency: 0.81 - 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: Ga2O3 - # sites: 20 - space group: C2/m Lattice: - a, b, c [angstrom]: 12.51, 3.10, 5.92 - a, b, y [deg]: 90, 104, 90 ~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~ Input band structure information: - # bands: 72 - # k-points: 312 - Fermi level: 1.735 eV - spin polarized: False - metallic: False Band gap: - indirect band gap: 1.803 eV - direct band gap: 1.857 eV - direct k-point: [0.00, 0.00, 0.00] Valence band maximum: - energy: 1.466 eV - k-point: [-0.00, 0.10, 0.50] - band indices: 48 Conduction band minimum: - energy: 3.269 eV - k-point: [0.00, 0.00, 0.00] - band indices: 49 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~ Getting band interpolation coefficients - time: 5.6576 s Interpolation parameters: - k-point mesh: 27x103x55 - energy cutoff: 1.5 eV Interpolating spin-up bands 35-50 - time: 0.9979 s bandgap set to 2.070 eV, applying scissor of 0.267 eV Generating tetrahedron mesh vertices - time: 0.7853 s Initializing tetrahedron band structure - time: 10.0830 s Initializing momentum relaxation time factor calculator Initializing wavefunction overlap calculator Desymmetrizing k-point mesh - Found initial mesh: 10.000 x 10.000 x 10.000 - Integer mesh: 10 x 10 x 10 - Using 4 symmetry operations Desymmetrizing wavefunction coefficients - time: 1.5593 s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS parameters: - emin: -1.04 eV - emax: 7.92 eV - dos weight: 2 - n points: 896 Generating tetrahedral DOS: - time: 64.9399 s Intrinsic DOS Fermi level: 2.3674 eV DOS contains 27.997 electrons Calculated Fermi levels: conc [cm-3] temp [K] E_fermi [eV] ------------- ---------- -------------- -1.00e+17 0.0 1.3255 -1.00e+17 100.0 1.6114 -1.00e+17 200.0 3.3622 -1.00e+17 300.0 3.3237 -1.00e+17 400.0 3.2806 -1.00e+17 500.0 3.2340 -1.00e+17 600.0 3.1845 -1.00e+17 700.0 3.1327 -1.00e+17 800.0 3.0787 -1.00e+17 900.0 3.0229 -1.00e+17 1000.0 2.9655 ERROR: amset exiting on 23 Nov 2021 at 09:08 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 247, in _do_dos amset_data.calculate_fd_cutoffs( File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/data.py", line 289, in calculate_fd_cutoffs cmin, cmax = get_min_max_cutoff(weight_cumsum) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/data.py", line 272, in get_min_max_cutoff min_idx = np.where(cumsum < fd_tolerance / 2)[0].max() File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/numpy/core/_methods.py", line 40, in _amax return umr_maximum(a, axis, None, out, keepdims, initial, where) ValueError: zero-size array to reduction operation maximum which has no identity