/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ v0.4.18 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 2023 at 17:35 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Run parameters: - scattering_type: ['ADP', 'IMP', 'POP'] - doping: [ 1.e+21 1.e+20 1.e+19 1.e+18 -1.e+18 -1.e+19 -1.e+20 -1.e+21] - temperatures: [300 400 500 600 700 800 900] - bandgap: 1.4726 - soc: False - zero_weighted_kpoints: prefer - interpolation_factor: 15 - wavefunction_coefficients: wavefunction.h5 - use_projections: False - unity_overlap: False - free_carrier_screening: False - high_frequency_dielectric: [[ 10.08 0.00 0.00] [ 0.00 10.38 0.03] [ 0.00 0.04 2.64]] - static_dielectric: [[ 14.23 0.00 -0.00] [ 0.00 14.36 0.08] [ -0.00 0.08 2.68]] - elastic_constant: [[ 73.1 0.0 0.0 0.0 0.0 0.0] [ 0.0 73.1 0.0 0.0 0.0 0.0] [ 0.0 0.0 73.1 0.0 0.0 0.0] [ 0.0 0.0 0.0 36.6 0.0 0.0] [ 0.0 0.0 0.0 0.0 36.6 0.0] [ 0.0 0.0 0.0 0.0 0.0 36.6]] - deformation_potential: deformation.h5 - defect_charge: 1 - compensation_factor: 2 - pop_frequency: 7.55 - energy_cutoff: 1.5 - fd_tol: 0.05 - dos_estep: 0.01 - symprec: 0.01 - nworkers: 32 - cache_wavefunction: False - 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: GeS - # sites: 8 - space group: P21/m Lattice: - a, b, c [angstrom]: 3.67, 4.45, 25.00 - a, b, y [deg]: 90, 90, 90 ~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~ Input band structure information: - # bands: 32 - # k-points: 30 - Fermi level: -0.503 eV - spin polarized: False - metallic: False Band gap: - direct band gap: 1.450 eV - direct k-point: [0.00, 0.00, 0.00] Valence band maximum: - energy: -1.230 eV - k-point: [0.00, 0.00, 0.00] - band indices: 20 Conduction band minimum: - energy: 0.219 eV - k-point: [0.00, 0.00, 0.00] - band indices: 21 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~ Getting band interpolation coefficients - time: 1.5455 s Interpolation parameters: - k-point mesh: 31x25x5 - energy cutoff: 1.5 eV Interpolating spin-up bands 17-26 - time: 0.8315 s bandgap set to 1.473 eV, applying scissor of 0.033 eV Generating tetrahedron mesh vertices - time: 0.0244 s Initializing tetrahedron band structure - time: 0.1227 s Initializing momentum relaxation time factor calculator Initializing wavefunction overlap calculator ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS parameters: - emin: -3.23 eV - emax: 3.32 eV - dos weight: 2 - n points: 655 Generating tetrahedral DOS: - time: 1.3387 s Intrinsic DOS Fermi level: -0.5097 eV DOS contains 7.997 electrons Calculated Fermi levels: conc [cm-3] temp [K] E_fermi [eV] ------------- ---------- -------------- 1.00e+21 300.0 -1.5197 1.00e+21 400.0 -1.5167 1.00e+21 500.0 -1.5128 1.00e+21 600.0 -1.5081 1.00e+21 700.0 -1.5026 1.00e+21 800.0 -1.4962 1.00e+21 900.0 -1.4891 1.00e+20 300.0 -1.2850 1.00e+20 400.0 -1.2778 1.00e+20 500.0 -1.2678 1.00e+20 600.0 -1.2551 1.00e+20 700.0 -1.2400 1.00e+20 800.0 -1.2228 1.00e+20 900.0 -1.2037 1.00e+19 300.0 -1.2046 1.00e+19 400.0 -1.1785 1.00e+19 500.0 -1.1498 1.00e+19 600.0 -1.1186 1.00e+19 700.0 -1.0851 1.00e+19 800.0 -1.0493 1.00e+19 900.0 -1.0116 1.00e+18 300.0 -1.1432 1.00e+18 400.0 -1.0973 1.00e+18 500.0 -1.0488 1.00e+18 600.0 -0.9979 1.00e+18 700.0 -0.9446 1.00e+18 800.0 -0.8891 1.00e+18 900.0 -0.8317 -1.00e+18 300.0 0.1299 -1.00e+18 400.0 0.0849 -1.00e+18 500.0 0.0363 -1.00e+18 600.0 -0.0156 -1.00e+18 700.0 -0.0706 -1.00e+18 800.0 -0.1281 -1.00e+18 900.0 -0.1877 -1.00e+19 300.0 0.1917 -1.00e+19 400.0 0.1664 -1.00e+19 500.0 0.1374 -1.00e+19 600.0 0.1051 -1.00e+19 700.0 0.0698 -1.00e+19 800.0 0.0319 -1.00e+19 900.0 -0.0080 -1.00e+20 300.0 0.2768 -1.00e+20 400.0 0.2679 -1.00e+20 500.0 0.2556 -1.00e+20 600.0 0.2404 -1.00e+20 700.0 0.2227 -1.00e+20 800.0 0.2030 -1.00e+20 900.0 0.1816 -1.00e+21 300.0 0.4701 -1.00e+21 400.0 0.4677 -1.00e+21 500.0 0.4643 -1.00e+21 600.0 0.4601 -1.00e+21 700.0 0.4550 -1.00e+21 800.0 0.4493 -1.00e+21 900.0 0.4428 Calculated Fermi-Dirac cut-offs: - min: -2.178 eV - max: 1.130 eV ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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+21 300.0 3.16e-02 2.00e+21 1.00e+21 400.0 3.15e-02 2.00e+21 1.00e+21 500.0 3.10e-02 2.00e+21 1.00e+21 600.0 3.03e-02 2.00e+21 1.00e+21 700.0 2.96e-02 2.00e+21 1.00e+21 800.0 2.88e-02 2.00e+21 1.00e+21 900.0 2.81e-02 2.00e+21 1.00e+20 300.0 9.44e-03 2.00e+20 1.00e+20 400.0 8.36e-03 2.00e+20 1.00e+20 500.0 7.51e-03 2.00e+20 1.00e+20 600.0 6.80e-03 2.00e+20 1.00e+20 700.0 6.21e-03 2.00e+20 1.00e+20 800.0 5.70e-03 2.00e+20 1.00e+20 900.0 5.26e-03 2.00e+20 1.00e+19 300.0 1.74e-03 2.00e+19 1.00e+19 400.0 1.33e-03 2.00e+19 1.00e+19 500.0 1.08e-03 2.00e+19 1.00e+19 600.0 9.07e-04 2.00e+19 1.00e+19 700.0 7.83e-04 2.00e+19 1.00e+19 800.0 6.89e-04 2.00e+19 1.00e+19 900.0 6.15e-04 2.00e+19 1.00e+18 300.0 1.87e-04 2.00e+18 1.00e+18 400.0 1.40e-04 2.00e+18 1.00e+18 500.0 1.12e-04 2.00e+18 1.00e+18 600.0 9.37e-05 2.00e+18 1.00e+18 700.0 8.04e-05 2.00e+18 1.00e+18 800.0 7.04e-05 2.00e+18 1.00e+18 900.0 6.26e-05 2.00e+18 -1.00e+18 300.0 1.86e-04 2.00e+18 -1.00e+18 400.0 1.40e-04 2.00e+18 -1.00e+18 500.0 1.12e-04 2.00e+18 -1.00e+18 600.0 9.37e-05 2.00e+18 -1.00e+18 700.0 8.04e-05 2.00e+18 -1.00e+18 800.0 7.04e-05 2.00e+18 -1.00e+18 900.0 6.26e-05 2.00e+18 -1.00e+19 300.0 1.71e-03 2.00e+19 -1.00e+19 400.0 1.32e-03 2.00e+19 -1.00e+19 500.0 1.08e-03 2.00e+19 -1.00e+19 600.0 9.08e-04 2.00e+19 -1.00e+19 700.0 7.85e-04 2.00e+19 -1.00e+19 800.0 6.91e-04 2.00e+19 -1.00e+19 900.0 6.17e-04 2.00e+19 -1.00e+20 300.0 8.72e-03 2.00e+20 -1.00e+20 400.0 8.24e-03 2.00e+20 -1.00e+20 500.0 7.65e-03 2.00e+20 -1.00e+20 600.0 7.05e-03 2.00e+20 -1.00e+20 700.0 6.46e-03 2.00e+20 -1.00e+20 800.0 5.92e-03 2.00e+20 -1.00e+20 900.0 5.44e-03 2.00e+20 -1.00e+21 300.0 4.04e-02 2.00e+21 -1.00e+21 400.0 3.87e-02 2.00e+21 -1.00e+21 500.0 3.70e-02 2.00e+21 -1.00e+21 600.0 3.53e-02 2.00e+21 -1.00e+21 700.0 3.37e-02 2.00e+21 -1.00e+21 800.0 3.23e-02 2.00e+21 -1.00e+21 900.0 3.09e-02 2.00e+21 Initializing POP scattering - average N_po: 1.2126 - w_po: 47.44 2pi THz - hbar.omega: 0.0312 eV Forking 32 processes to calculate scattering - time: 0.6443 s Scattering information: - # ir k-points: 1008 Calculating rates for spin-up band 1 - # k-points within Fermi-Dirac cut-offs: 290 - time: 20.6636 s Calculating rates for spin-up band 2 - # k-points within Fermi-Dirac cut-offs: 1200 - time: 44.8657 s Calculating rates for spin-up band 3 - # k-points within Fermi-Dirac cut-offs: 2605 - time: 88.4953 s Calculating rates for spin-up band 4 - # k-points within Fermi-Dirac cut-offs: 3345 - time: 89.0234 s Calculating rates for spin-up band 5 - # k-points within Fermi-Dirac cut-offs: 3295 - time: 99.6065 s Calculating rates for spin-up band 6 - # k-points within Fermi-Dirac cut-offs: 1599 - time: 58.3115 s Calculating rates for spin-up band 7 - # k-points within Fermi-Dirac cut-offs: 752 - time: 31.0410 s Calculating rates for spin-up band 8 - # k-points within Fermi-Dirac cut-offs: 352 - time: 14.6827 s Calculating rates for spin-up band 9 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0122 s Calculating rates for spin-up band 10 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0110 s Interpolating missing scattering rates - time: 0.5556 s Filling scattering rates [s⁻¹] outside FD cutoffs with: conc [cm-3] temp [K] ADP IMP POP ------------- ---------- -------- -------- -------- 1.00e+21 300.0 6.66e+12 6.34e+13 5.74e+13 1.00e+21 400.0 8.88e+12 6.37e+13 7.38e+13 1.00e+21 500.0 1.11e+13 6.50e+13 9.07e+13 1.00e+21 600.0 1.33e+13 6.70e+13 1.08e+14 1.00e+21 700.0 1.55e+13 6.92e+13 1.25e+14 1.00e+21 800.0 1.78e+13 7.16e+13 1.43e+14 1.00e+21 900.0 2.00e+13 7.41e+13 1.60e+14 1.00e+20 300.0 6.66e+12 2.82e+13 5.75e+13 1.00e+20 400.0 8.88e+12 3.23e+13 7.39e+13 1.00e+20 500.0 1.11e+13 3.63e+13 9.08e+13 1.00e+20 600.0 1.33e+13 4.04e+13 1.08e+14 1.00e+20 700.0 1.55e+13 4.44e+13 1.25e+14 1.00e+20 800.0 1.78e+13 4.86e+13 1.43e+14 1.00e+20 900.0 2.00e+13 5.28e+13 1.60e+14 1.00e+19 300.0 6.66e+12 1.44e+13 5.74e+13 1.00e+19 400.0 8.88e+12 1.78e+13 7.38e+13 1.00e+19 500.0 1.11e+13 2.09e+13 9.07e+13 1.00e+19 600.0 1.33e+13 2.37e+13 1.08e+14 1.00e+19 700.0 1.55e+13 2.63e+13 1.25e+14 1.00e+19 800.0 1.78e+13 2.87e+13 1.43e+14 1.00e+19 900.0 2.00e+13 3.10e+13 1.60e+14 1.00e+18 300.0 6.66e+12 6.48e+12 5.74e+13 1.00e+18 400.0 8.88e+12 7.62e+12 7.38e+13 1.00e+18 500.0 1.11e+13 8.62e+12 9.07e+13 1.00e+18 600.0 1.33e+13 9.51e+12 1.08e+14 1.00e+18 700.0 1.55e+13 1.03e+13 1.25e+14 1.00e+18 800.0 1.78e+13 1.11e+13 1.43e+14 1.00e+18 900.0 2.00e+13 1.17e+13 1.60e+14 -1.00e+18 300.0 6.66e+12 6.48e+12 5.74e+13 -1.00e+18 400.0 8.88e+12 7.62e+12 7.38e+13 -1.00e+18 500.0 1.11e+13 8.62e+12 9.07e+13 -1.00e+18 600.0 1.33e+13 9.51e+12 1.08e+14 -1.00e+18 700.0 1.55e+13 1.03e+13 1.25e+14 -1.00e+18 800.0 1.78e+13 1.11e+13 1.43e+14 -1.00e+18 900.0 2.00e+13 1.17e+13 1.60e+14 -1.00e+19 300.0 6.66e+12 1.46e+13 5.74e+13 -1.00e+19 400.0 8.88e+12 1.79e+13 7.38e+13 -1.00e+19 500.0 1.11e+13 2.09e+13 9.07e+13 -1.00e+19 600.0 1.33e+13 2.37e+13 1.08e+14 -1.00e+19 700.0 1.55e+13 2.62e+13 1.25e+14 -1.00e+19 800.0 1.78e+13 2.86e+13 1.43e+14 -1.00e+19 900.0 2.00e+13 3.09e+13 1.60e+14 -1.00e+20 300.0 6.66e+12 3.08e+13 5.74e+13 -1.00e+20 400.0 8.88e+12 3.28e+13 7.38e+13 -1.00e+20 500.0 1.11e+13 3.56e+13 9.07e+13 -1.00e+20 600.0 1.33e+13 3.89e+13 1.08e+14 -1.00e+20 700.0 1.55e+13 4.27e+13 1.25e+14 -1.00e+20 800.0 1.78e+13 4.67e+13 1.43e+14 -1.00e+20 900.0 2.00e+13 5.09e+13 1.60e+14 -1.00e+21 300.0 6.66e+12 4.54e+13 5.72e+13 -1.00e+21 400.0 8.88e+12 4.82e+13 7.37e+13 -1.00e+21 500.0 1.11e+13 5.13e+13 9.06e+13 -1.00e+21 600.0 1.33e+13 5.46e+13 1.08e+14 -1.00e+21 700.0 1.55e+13 5.81e+13 1.25e+14 -1.00e+21 800.0 1.78e+13 6.16e+13 1.43e+14 -1.00e+21 900.0 2.00e+13 6.53e+13 1.60e+14 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculating conductivity, Seebeck, and electronic thermal conductivity - time: 3.2423 s Calculating overall mobility - time: 2.5848 s Calculating individual scattering rate mobilities - time: 7.6597 s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ RESULTS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Average conductivity (σ), Seebeck (S) and mobility (μ) results: conc [cm-3] temp [K] σ [S/m] S [µV/K] μ [cm2/Vs] ------------- ---------- --------- ---------- ------------ 1.00e+21 300.0 1.30e+05 2.87e+01 8.1 1.00e+21 400.0 1.07e+05 3.96e+01 6.7 1.00e+21 500.0 9.01e+04 5.03e+01 5.6 1.00e+21 600.0 7.74e+04 6.08e+01 4.8 1.00e+21 700.0 6.75e+04 7.10e+01 4.2 1.00e+21 800.0 5.96e+04 8.08e+01 3.7 1.00e+21 900.0 5.30e+04 9.04e+01 3.3 1.00e+20 300.0 1.67e+04 1.62e+02 10.4 1.00e+20 400.0 1.36e+04 2.03e+02 8.5 1.00e+20 500.0 1.14e+04 2.34e+02 7.1 1.00e+20 600.0 9.78e+03 2.54e+02 6.1 1.00e+20 700.0 8.47e+03 2.68e+02 5.3 1.00e+20 800.0 7.42e+03 2.79e+02 4.6 1.00e+20 900.0 6.55e+03 2.89e+02 4.1 1.00e+19 300.0 1.76e+03 3.55e+02 11.0 1.00e+19 400.0 1.44e+03 3.92e+02 9.0 1.00e+19 500.0 1.22e+03 4.24e+02 7.6 1.00e+19 600.0 1.05e+03 4.47e+02 6.6 1.00e+19 700.0 9.15e+02 4.64e+02 5.7 1.00e+19 800.0 8.05e+02 4.76e+02 5.0 1.00e+19 900.0 7.14e+02 4.87e+02 4.5 1.00e+18 300.0 2.27e+02 5.40e+02 14.2 1.00e+18 400.0 1.75e+02 5.82e+02 10.9 1.00e+18 500.0 1.43e+02 6.18e+02 8.9 1.00e+18 600.0 1.20e+02 6.43e+02 7.5 1.00e+18 700.0 1.03e+02 6.61e+02 6.4 1.00e+18 800.0 8.98e+01 6.74e+02 5.6 1.00e+18 900.0 7.91e+01 6.84e+02 4.9 -1.00e+18 300.0 1.97e+02 -5.02e+02 12.3 -1.00e+18 400.0 1.61e+02 -5.49e+02 10.0 -1.00e+18 500.0 1.35e+02 -5.85e+02 8.4 -1.00e+18 600.0 1.15e+02 -6.15e+02 7.2 -1.00e+18 700.0 9.88e+01 -6.41e+02 6.2 -1.00e+18 800.0 8.65e+01 -6.63e+02 5.4 -1.00e+18 900.0 7.69e+01 -6.82e+02 4.8 -1.00e+19 300.0 1.68e+03 -3.21e+02 10.5 -1.00e+19 400.0 1.40e+03 -3.67e+02 8.7 -1.00e+19 500.0 1.19e+03 -4.01e+02 7.4 -1.00e+19 600.0 1.02e+03 -4.29e+02 6.3 -1.00e+19 700.0 8.83e+02 -4.52e+02 5.5 -1.00e+19 800.0 7.78e+02 -4.74e+02 4.9 -1.00e+19 900.0 6.96e+02 -4.92e+02 4.3 -1.00e+20 300.0 1.68e+04 -1.64e+02 10.5 -1.00e+20 400.0 1.37e+04 -1.89e+02 8.5 -1.00e+20 500.0 1.13e+04 -2.14e+02 7.1 -1.00e+20 600.0 9.52e+03 -2.38e+02 5.9 -1.00e+20 700.0 8.20e+03 -2.61e+02 5.1 -1.00e+20 800.0 7.20e+03 -2.81e+02 4.5 -1.00e+20 900.0 6.42e+03 -3.00e+02 4.0 -1.00e+21 300.0 1.25e+05 -5.62e+01 7.8 -1.00e+21 400.0 1.04e+05 -7.64e+01 6.5 -1.00e+21 500.0 8.99e+04 -9.25e+01 5.6 -1.00e+21 600.0 7.96e+04 -1.06e+02 5.0 -1.00e+21 700.0 7.15e+04 -1.18e+02 4.5 -1.00e+21 800.0 6.51e+04 -1.28e+02 4.1 -1.00e+21 900.0 5.99e+04 -1.38e+02 3.7 Mobility breakdown by scattering mechanism, in cm2/Vs: conc [cm-3] temp [K] ADP IMP POP ------------- ---------- -------- -------- -------- 1.00e+21 300.0 2.65e+02 1.76e+01 1.92e+01 1.00e+21 400.0 1.99e+02 1.76e+01 1.35e+01 1.00e+21 500.0 1.60e+02 1.73e+01 1.03e+01 1.00e+21 600.0 1.34e+02 1.70e+01 8.30e+00 1.00e+21 700.0 1.15e+02 1.66e+01 6.90e+00 1.00e+21 800.0 1.00e+02 1.61e+01 5.88e+00 1.00e+21 900.0 8.85e+01 1.56e+01 5.09e+00 1.00e+20 300.0 4.46e+02 3.37e+01 1.95e+01 1.00e+20 400.0 3.29e+02 3.47e+01 1.41e+01 1.00e+20 500.0 2.54e+02 3.46e+01 1.11e+01 1.00e+20 600.0 2.03e+02 3.37e+01 9.09e+00 1.00e+20 700.0 1.66e+02 3.23e+01 7.67e+00 1.00e+20 800.0 1.39e+02 3.08e+01 6.59e+00 1.00e+20 900.0 1.18e+02 2.91e+01 5.74e+00 1.00e+19 300.0 4.32e+02 5.96e+01 2.79e+01 1.00e+19 400.0 3.25e+02 6.37e+01 1.70e+01 1.00e+19 500.0 2.56e+02 6.62e+01 1.23e+01 1.00e+19 600.0 2.07e+02 6.72e+01 9.69e+00 1.00e+19 700.0 1.71e+02 6.71e+01 8.00e+00 1.00e+19 800.0 1.43e+02 6.62e+01 6.79e+00 1.00e+19 900.0 1.22e+02 6.46e+01 5.88e+00 1.00e+18 300.0 4.32e+02 1.48e+02 3.00e+01 1.00e+18 400.0 3.25e+02 1.67e+02 1.76e+01 1.00e+18 500.0 2.56e+02 1.86e+02 1.26e+01 1.00e+18 600.0 2.07e+02 2.02e+02 9.80e+00 1.00e+18 700.0 1.71e+02 2.16e+02 8.05e+00 1.00e+18 800.0 1.44e+02 2.26e+02 6.82e+00 1.00e+18 900.0 1.23e+02 2.33e+02 5.90e+00 -1.00e+18 300.0 1.11e+02 1.41e+02 2.46e+01 -1.00e+18 400.0 8.29e+01 1.88e+02 1.68e+01 -1.00e+18 500.0 6.41e+01 2.48e+02 1.31e+01 -1.00e+18 600.0 5.10e+01 3.22e+02 1.08e+01 -1.00e+18 700.0 4.16e+01 4.16e+02 9.23e+00 -1.00e+18 800.0 3.50e+01 5.63e+02 8.05e+00 -1.00e+18 900.0 3.01e+01 9.33e+02 7.16e+00 -1.00e+19 300.0 1.12e+02 5.69e+01 2.35e+01 -1.00e+19 400.0 8.30e+01 6.19e+01 1.66e+01 -1.00e+19 500.0 6.40e+01 6.64e+01 1.31e+01 -1.00e+19 600.0 5.08e+01 7.00e+01 1.08e+01 -1.00e+19 700.0 4.15e+01 7.25e+01 9.23e+00 -1.00e+19 800.0 3.48e+01 7.54e+01 8.06e+00 -1.00e+19 900.0 3.00e+01 8.58e+01 7.16e+00 -1.00e+20 300.0 1.15e+02 3.24e+01 2.27e+01 -1.00e+20 400.0 8.24e+01 3.35e+01 1.69e+01 -1.00e+20 500.0 6.21e+01 3.33e+01 1.33e+01 -1.00e+20 600.0 4.88e+01 3.25e+01 1.10e+01 -1.00e+20 700.0 3.98e+01 3.16e+01 9.29e+00 -1.00e+20 800.0 3.36e+01 3.06e+01 8.09e+00 -1.00e+20 900.0 2.91e+01 2.98e+01 7.18e+00 -1.00e+21 300.0 5.64e+01 2.09e+01 2.05e+01 -1.00e+21 400.0 4.57e+01 2.09e+01 1.52e+01 -1.00e+21 500.0 3.90e+01 2.08e+01 1.22e+01 -1.00e+21 600.0 3.44e+01 2.07e+01 1.03e+01 -1.00e+21 700.0 3.08e+01 2.05e+01 9.00e+00 -1.00e+21 800.0 2.80e+01 2.02e+01 7.99e+00 -1.00e+21 900.0 2.57e+01 1.99e+01 7.20e+00 Results written to: /home/Harpriya/VASP/Optimisation/Gamma/Ge/1.237_GeS_pmnm/Bilayer/am set_cal/10_8_1/amset/elastic_change/transport_31x25x5.json and /home/Harpriya/VASP/Optimisation/Gamma/Ge/1.237_GeS_pmnm/Bilayer/am set_cal/10_8_1/amset/elastic_change/mesh_31x25x5.h5 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ END ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Timing and memory usage: - interpolation time: 2.7355 s - dos time: 3.6097 s - scattering time: 448.0144 s - transport time: 13.4876 s - writing time: 0.1975 s - total time: 468.2253 s - max memory: 559.6 MB amset exiting on 15 Mar 2023 at 17:43