/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ 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 15 Mar 2022 at 09:50 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Run parameters: - scattering_type: auto - doping: [-1.e+16] - temperatures: [ 50 100 200 300 400 500 600 700 800] - bandgap: 4.9 - soc: False - zero_weighted_kpoints: prefer - interpolation_factor: 30 - wavefunction_coefficients: wavefunction.h5 - use_projections: False - free_carrier_screening: False - high_frequency_dielectric: [[ 4.08 0.00 0.00] [ 0.00 4.14 0.00] [ 0.00 0.00 4.19]] - static_dielectric: [[ 10.54 0.00 0.00] [ 0.00 10.11 0.00] [ 0.00 0.00 13.19]] - elastic_constant: [[ 223.0 120.0 139.0 0.0 -17.0 -0.0] [ 120.0 339.0 91.0 -0.0 9.8 0.0] [ 139.0 91.0 327.0 -0.0 7.3 -0.0] [ 0.0 -0.0 -0.0 54.0 0.0 19.0] [ -17.0 10.0 7.3 0.0 61.0 0.0] [ 0.0 0.0 0.0 19.0 0.0 87.0]] - deformation_potential: deformation.h5 - defect_charge: 1 - compensation_factor: 2 - pop_frequency: 12.48 - energy_cutoff: 1.5 - fd_tol: 0.05 - dos_estep: 0.005 - symprec: 0.01 - nworkers: 24 - cache_wavefunction: False - 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: 10 - space group: C2/m Lattice: - a, b, c [angstrom]: 6.44, 6.44, 5.92 - a, b, y [deg]: 77, 103, 152 ~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~ Input band structure information: - # bands: 32 - # k-points: 2112 - Fermi level: 1.527 eV - spin polarized: False - metallic: False Band gap: - indirect band gap: 1.802 eV - direct band gap: 1.856 eV - direct k-point: [0.00, 0.00, 0.00] Valence band maximum: - energy: 1.465 eV - k-point: [0.45, 0.45, 0.50] - band indices: 24 Conduction band minimum: - energy: 3.267 eV - k-point: [0.00, 0.00, 0.00] - band indices: 25 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~ Getting band interpolation coefficients - time: 144.9030 s Interpolation parameters: - k-point mesh: 125x125x65 - energy cutoff: 1.5 eV Interpolating spin-up bands 17-25 - time: 3.4105 s bandgap set to 4.900 eV, applying scissor of 3.098 eV Generating tetrahedron mesh vertices - time: 5.6868 s Initializing tetrahedron band structure - time: 24.1805 s Initializing momentum relaxation time factor calculator Initializing wavefunction overlap calculator Desymmetrizing k-point mesh - Found initial mesh: 20.000 x 20.000 x 20.000 - Integer mesh: 20 x 20 x 20 - Using 4 symmetry operations Desymmetrizing wavefunction coefficients - time: 5.1689 s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS parameters: - emin: -2.56 eV - emax: 9.42 eV - dos weight: 2 - n points: 2397 Generating tetrahedral DOS: - time: 270.3174 s Intrinsic DOS Fermi level: 2.3661 eV DOS contains 16.004 electrons Calculated Fermi levels: conc [cm-3] temp [K] E_fermi [eV] ------------- ---------- -------------- -1.00e+16 50.0 0.0336 -1.00e+16 100.0 0.1603 -1.00e+16 200.0 4.7336 -1.00e+16 300.0 4.6753 -1.00e+16 400.0 4.6122 -1.00e+16 500.0 4.5457 -1.00e+16 600.0 4.4764 -1.00e+16 700.0 4.4047 -1.00e+16 800.0 4.3309 Calculated Fermi-Dirac cut-offs: - min: 2.314 eV - max: 5.393 eV ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~ Examining material properties to determine possible scattering mechanisms Scattering mechanisms to be calculated: ADP, IMP, POP Initializing deformation potential interpolator Inverse screening length (b) and impurity concentration (N_i): conc [cm-3] temp [K] b2 [a^-2] N_i [cm-3] ------------- ---------- ----------- ------------ -1.00e+16 50.0 4.11e-14 6.38e+07 -1.00e+16 100.0 2.02e-14 6.38e+07 -1.00e+16 200.0 2.60e-06 2.00e+16 -1.00e+16 300.0 1.74e-06 2.00e+16 -1.00e+16 400.0 1.30e-06 2.00e+16 -1.00e+16 500.0 1.04e-06 2.00e+16 -1.00e+16 600.0 8.68e-07 2.00e+16 -1.00e+16 700.0 7.44e-07 2.00e+16 -1.00e+16 800.0 6.51e-07 2.00e+16 Initializing POP scattering - average N_po: 0.3503 - w_po: 78.41 2pi THz - hbar.omega: 0.0516 eV Forking 24 processes to calculate scattering - time: 45.6645 s Scattering information: - # ir k-points: 255969 Calculating rates for spin-up band 1 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.5272 s Calculating rates for spin-up band 2 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.4925 s Calculating rates for spin-up band 3 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.4962 s Calculating rates for spin-up band 4 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.5027 s Calculating rates for spin-up band 5 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.4918 s Calculating rates for spin-up band 6 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.4946 s Calculating rates for spin-up band 7 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.4919 s Calculating rates for spin-up band 8 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.4851 s Calculating rates for spin-up band 9 - # k-points within Fermi-Dirac cut-offs: 17493 - time: 205.4636 s Interpolating missing scattering rates - time: 0.5294 s Filling scattering rates [s⁻¹] outside FD cutoffs with: conc [cm-3] temp [K] ADP IMP POP ------------- ---------- -------- -------- -------- -1.00e+16 50.0 1.15e+11 1.21e+06 8.95e+13 -1.00e+16 100.0 2.29e+11 1.21e+06 1.02e+14 -1.00e+16 200.0 4.59e+11 4.63e+11 1.20e+14 -1.00e+16 300.0 6.88e+11 5.56e+11 1.47e+14 -1.00e+16 400.0 9.18e+11 6.35e+11 1.80e+14 -1.00e+16 500.0 1.15e+12 7.05e+11 2.15e+14 -1.00e+16 600.0 1.38e+12 7.68e+11 2.53e+14 -1.00e+16 700.0 1.61e+12 8.26e+11 2.91e+14 -1.00e+16 800.0 1.84e+12 8.81e+11 3.29e+14 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculating conductivity, Seebeck, and electronic thermal conductivity - time: 127.4423 s Calculating overall mobility - time: 76.2996 s Calculating individual scattering rate mobilities - time: 238.6670 s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ RESULTS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Average conductivity (σ), Seebeck (S) and mobility (μ) results: ERROR: amset exiting on 15 Mar 2022 at 10:09 Traceback (most recent call last): File "/home/dxl20/miniconda3/bin/amset", line 8, in sys.exit(cli()) File "/home/dxl20/miniconda3/lib/python3.9/site- packages/click/core.py", line 1128, in __call__ return self.main(*args, **kwargs) File "/home/dxl20/miniconda3/lib/python3.9/site- packages/click/core.py", line 1053, in main rv = self.invoke(ctx) File "/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 "/home/dxl20/miniconda3/lib/python3.9/site- packages/click/core.py", line 1395, in invoke return ctx.invoke(self.callback, **ctx.params) File "/home/dxl20/miniconda3/lib/python3.9/site- packages/click/core.py", line 754, in invoke return __callback(*args, **kwargs) File "/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/tools/run.py", line 139, in run runner.run() File "/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 "/home/dxl20/miniconda3/lib/python3.9/site- packages/memory_profiler.py", line 336, in memory_usage returned = f(*args, **kw) File "/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/run.py", line 121, in _run_wrapper amset_data, timing = self._do_fd_tol(amset_data, directory, prefix, timing) File "/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/run.py", line 135, in _do_fd_tol filepath, writing_time = self._do_writing(amset_data, directory, prefix) File "/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/run.py", line 289, in _do_writing _log_results_summary(amset_data, self.settings) File "/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/run.py", line 586, in _log_results_summary tensor_average(amset_data.mobility["overall"][c, t]), File "/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/util.py", line 184, in tensor_average return np.average(np.linalg.eigvalsh(tensor), axis=-1) File "<__array_function__ internals>", line 5, in eigvalsh File "/home/dxl20/miniconda3/lib/python3.9/site- packages/numpy/linalg/linalg.py", line 1175, in eigvalsh w = gufunc(a, signature=signature, extobj=extobj) File "/home/dxl20/miniconda3/lib/python3.9/site- packages/numpy/linalg/linalg.py", line 94, in _raise_linalgerror_eigenvalues_nonconvergence raise LinAlgError("Eigenvalues did not converge") numpy.linalg.LinAlgError: Eigenvalues did not converge