/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ 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 20 Apr 2024 at 20:45 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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: 50 - 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: [[ 10.54 0.00 0.00] [ 0.00 10.54 0.00] [ 0.00 0.00 10.54]] - 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: 48 - 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: 0.8395 s Interpolation parameters: - k-point mesh: 55x55x55 - energy cutoff: 1.5 eV Interpolating spin-up bands 102-150 - time: 1.4831 s bandgap set to 2.410 eV, applying scissor of 1.208 eV Generating tetrahedron mesh vertices - time: 0.8850 s Initializing tetrahedron band structure - time: 8.7883 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: 9.5638 s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS parameters: - emin: -2.08 eV - emax: 4.46 eV - dos weight: 2 - n points: 654 Generating tetrahedral DOS: - time: 16.6724 s Intrinsic DOS Fermi level: 0.7608 eV DOS contains 93.777 electrons Calculated Fermi levels: conc [cm-3] temp [K] E_fermi [eV] ------------- ---------- -------------- -1.10e+17 50.0 -0.3112 -1.10e+17 100.0 1.9530 -1.10e+17 150.0 1.9376 -1.10e+17 200.0 1.9203 -1.10e+17 300.0 1.8815 -1.10e+17 400.0 1.8386 -1.10e+17 500.0 1.7926 -1.10e+17 600.0 1.7439 -1.10e+17 700.0 1.6929 -1.10e+17 800.0 1.6399 -1.10e+17 900.0 1.5850 -1.10e+17 1000.0 1.5284 Calculated Fermi-Dirac cut-offs: - min: 0.760 eV - max: 2.656 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] ------------- ---------- ----------- ------------ -1.10e+17 50.0 1.15e-15 8.03e-213 -1.10e+17 100.0 5.82e-05 2.20e+17 -1.10e+17 150.0 3.96e-05 2.20e+17 -1.10e+17 200.0 3.00e-05 2.20e+17 -1.10e+17 300.0 2.02e-05 2.20e+17 -1.10e+17 400.0 1.52e-05 2.20e+17 -1.10e+17 500.0 1.22e-05 2.20e+17 -1.10e+17 600.0 1.02e-05 2.20e+17 -1.10e+17 700.0 8.73e-06 2.20e+17 -1.10e+17 800.0 7.65e-06 2.20e+17 -1.10e+17 900.0 6.80e-06 2.20e+17 -1.10e+17 1000.0 6.12e-06 2.20e+17 Initializing POP scattering - average N_po: 40.7436 - w_po: 1.508 2pi THz - hbar.omega: 0.0010 eV Forking 48 processes to calculate scattering - time: 12.3056 s Scattering information: - # ir k-points: 4060 Calculating rates for spin-up band 1 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0792 s Calculating rates for spin-up band 2 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0802 s Calculating rates for spin-up band 3 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.1163 s Calculating rates for spin-up band 4 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0850 s Calculating rates for spin-up band 5 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0808 s Calculating rates for spin-up band 6 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0825 s Calculating rates for spin-up band 7 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0810 s Calculating rates for spin-up band 8 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0802 s Calculating rates for spin-up band 9 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0776 s Calculating rates for spin-up band 10 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0820 s Calculating rates for spin-up band 11 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0915 s Calculating rates for spin-up band 12 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0771 s Calculating rates for spin-up band 13 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0765 s Calculating rates for spin-up band 14 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0768 s Calculating rates for spin-up band 15 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0767 s Calculating rates for spin-up band 16 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0784 s Calculating rates for spin-up band 17 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0778 s Calculating rates for spin-up band 18 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0776 s Calculating rates for spin-up band 19 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0766 s Calculating rates for spin-up band 20 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0752 s Calculating rates for spin-up band 21 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0747 s Calculating rates for spin-up band 22 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0891 s Calculating rates for spin-up band 23 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.1317 s Calculating rates for spin-up band 24 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.1641 s Calculating rates for spin-up band 25 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0865 s Calculating rates for spin-up band 26 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0846 s Calculating rates for spin-up band 27 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0848 s Calculating rates for spin-up band 28 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0843 s Calculating rates for spin-up band 29 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0824 s Calculating rates for spin-up band 30 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0807 s Calculating rates for spin-up band 31 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0826 s Calculating rates for spin-up band 32 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0810 s Calculating rates for spin-up band 33 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0801 s Calculating rates for spin-up band 34 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0796 s Calculating rates for spin-up band 35 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0762 s Calculating rates for spin-up band 36 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0748 s Calculating rates for spin-up band 37 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0726 s Calculating rates for spin-up band 38 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0704 s Calculating rates for spin-up band 39 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0700 s Calculating rates for spin-up band 40 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0706 s Calculating rates for spin-up band 41 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0697 s Calculating rates for spin-up band 42 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0703 s Calculating rates for spin-up band 43 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0701 s Calculating rates for spin-up band 44 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0702 s Calculating rates for spin-up band 45 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0697 s Calculating rates for spin-up band 46 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0700 s Calculating rates for spin-up band 47 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0695 s Calculating rates for spin-up band 48 - # k-points within Fermi-Dirac cut-offs: 48759 - time: 77.3170 s Calculating rates for spin-up band 49 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.1018 s Interpolating missing scattering rates - time: 0.7419 s Filling scattering rates [s⁻¹] outside FD cutoffs with: conc [cm-3] temp [K] ADP IMP POP ------------- ---------- -------- -------- -------- -1.10e+17 50.0 1.05e+12 1.00e-32 4.96e+13 -1.10e+17 100.0 2.11e+12 nan 9.90e+13 -1.10e+17 150.0 3.16e+12 nan 1.48e+14 -1.10e+17 200.0 4.22e+12 nan 1.98e+14 -1.10e+17 300.0 6.33e+12 nan 2.97e+14 -1.10e+17 400.0 8.44e+12 nan 3.96e+14 -1.10e+17 500.0 1.05e+13 nan 4.95e+14 -1.10e+17 600.0 1.27e+13 nan 5.93e+14 -1.10e+17 700.0 1.48e+13 nan 6.92e+14 -1.10e+17 800.0 1.69e+13 nan 7.91e+14 -1.10e+17 900.0 1.90e+13 nan 8.90e+14 -1.10e+17 1000.0 2.11e+13 nan 9.89e+14 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculating conductivity, Seebeck, and electronic thermal conductivity ERROR: amset exiting on 20 Apr 2024 at 20:49 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 121, in _run_wrapper amset_data, timing = self._do_fd_tol(amset_data, directory, prefix, timing) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/run.py", line 132, in _do_fd_tol amset_data, transport_time = self._do_transport(amset_data) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/run.py", line 278, in _do_transport transport_properties = solve_boltzman_transport_equation( File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/transport.py", line 39, in solve_boltzman_transport_equation sigma, seebeck, kappa = _calculate_transport_properties( File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/amset/core/transport.py", line 186, in _calculate_transport_properties sigma[n, t], seebeck[n, t], kappa[n, t], _ = calc_Onsager_coefficients( File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/BoltzTraP2/bandlib.py", line 505, in calc_Onsager_coefficients pL11 = np.linalg.pinv(L11[iT, imu]) File "<__array_function__ internals>", line 5, in pinv File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/numpy/linalg/linalg.py", line 2002, in pinv u, s, vt = svd(a, full_matrices=False, hermitian=hermitian) File "<__array_function__ internals>", line 5, in svd File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/numpy/linalg/linalg.py", line 1660, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/data/home/dxl20/miniconda3/lib/python3.9/site- packages/numpy/linalg/linalg.py", line 97, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge