/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ v0.4.20 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 25 Oct 2024 at 20:01 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Run parameters: - scattering_type: auto - doping: [ 1.e+14 1.e+15 1.e+16 1.e+17 1.e+18 1.e+19 1.e+20 -1.e+14 -1.e+15 -1.e+16 -1.e+17 -1.e+18 -1.e+19 -1.e+20] - temperatures: [ 200 300 400 500 600 700 800 900 1000] - bandgap: 2.55 - soc: False - zero_weighted_kpoints: prefer - interpolation_factor: 50 - wavefunction_coefficients: wavefunction.h5 - use_projections: False - unity_overlap: False - free_carrier_screening: False - high_frequency_dielectric: [[ 3.26 0.00 -0.04] [ 0.00 3.44 0.00] [ -0.04 0.00 1.57]] - static_dielectric: [[ 4.88 0.00 -0.05] [ 0.00 5.09 0.00] [ -0.05 0.00 1.64]] - elastic_constant: [[ 12.7 -2.0 0.0 0.0 0.0 0.0] [ -2.0 39.7 0.0 0.0 0.0 0.0] [ 0.0 0.0 0.0 0.0 0.0 0.0] [ 0.0 0.0 0.0 0.0 0.0 0.0] [ 0.0 0.0 0.0 0.0 0.0 0.0] [ 0.0 0.0 0.0 0.0 0.0 12.1]] - deformation_potential: deformation.h5 - defect_charge: 1 - compensation_factor: 2 - pop_frequency: 0.43 - 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: False - file_format: json - write_input: False - write_mesh: True - print_log: True - write_log: True ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Structure information: - formula: CdS - # sites: 8 - space group: P2/m Lattice: - a, b, c [angstrom]: 7.12, 4.17, 16.16 - a, b, y [deg]: 90, 90, 90 ~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~ Input band structure information: - # bands: 48 - # k-points: 28 - Fermi level: -2.856 eV - spin polarized: False - metallic: False Band gap: - direct band gap: 1.592 eV - direct k-point: [0.00, 0.00, 0.00] Valence band maximum: - energy: -2.890 eV - k-point: [0.00, 0.00, 0.00] - band indices: 36 Conduction band minimum: - energy: -1.298 eV - k-point: [0.00, 0.00, 0.00] - band indices: 37 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~ Getting band interpolation coefficients - time: 0.0382 s Interpolation parameters: - k-point mesh: 25x41x11 - energy cutoff: 1.5 eV Interpolating spin-up bands 29-38 - time: 0.2217 s bandgap set to 2.550 eV, applying scissor of 0.958 eV Generating tetrahedron mesh vertices - time: 0.0756 s Initializing tetrahedron band structure - time: 0.4123 s Initializing momentum relaxation time factor calculator Initializing wavefunction overlap calculator ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS parameters: - emin: -6.07 eV - emax: 1.49 eV - dos weight: 2 - n points: 756 Generating tetrahedral DOS: - time: 2.3238 s Intrinsic DOS Fermi level: -2.0941 eV DOS contains 16.010 electrons Calculated Fermi levels: conc [cm-3] temp [K] E_fermi [eV] ------------- ---------- -------------- 1.00e+14 200.0 -3.1670 1.00e+14 300.0 -3.0480 1.00e+14 400.0 -2.9253 1.00e+14 500.0 -2.7996 1.00e+14 600.0 -2.6710 1.00e+14 700.0 -2.5394 1.00e+14 800.0 -2.4048 1.00e+14 900.0 -2.2676 1.00e+14 1000.0 -2.1368 1.00e+15 200.0 -3.2067 1.00e+15 300.0 -3.1075 1.00e+15 400.0 -3.0047 1.00e+15 500.0 -2.8989 1.00e+15 600.0 -2.7901 1.00e+15 700.0 -2.6783 1.00e+15 800.0 -2.5636 1.00e+15 900.0 -2.4459 1.00e+15 1000.0 -2.3258 1.00e+16 200.0 -3.2464 1.00e+16 300.0 -3.1671 1.00e+16 400.0 -3.0841 1.00e+16 500.0 -2.9981 1.00e+16 600.0 -2.9091 1.00e+16 700.0 -2.8172 1.00e+16 800.0 -2.7223 1.00e+16 900.0 -2.6245 1.00e+16 1000.0 -2.5241 1.00e+17 200.0 -3.2861 1.00e+17 300.0 -3.2266 1.00e+17 400.0 -3.1635 1.00e+17 500.0 -3.0973 1.00e+17 600.0 -3.0282 1.00e+17 700.0 -2.9561 1.00e+17 800.0 -2.8811 1.00e+17 900.0 -2.8031 1.00e+17 1000.0 -2.7225 1.00e+18 200.0 -3.3261 1.00e+18 300.0 -3.2864 1.00e+18 400.0 -3.2431 1.00e+18 500.0 -3.1968 1.00e+18 600.0 -3.1475 1.00e+18 700.0 -3.0952 1.00e+18 800.0 -3.0400 1.00e+18 900.0 -2.9818 1.00e+18 1000.0 -2.9211 1.00e+19 200.0 -3.3688 1.00e+19 300.0 -3.3486 1.00e+19 400.0 -3.3250 1.00e+19 500.0 -3.2983 1.00e+19 600.0 -3.2687 1.00e+19 700.0 -3.2361 1.00e+19 800.0 -3.2004 1.00e+19 900.0 -3.1619 1.00e+19 1000.0 -3.1208 1.00e+20 200.0 -3.4408 1.00e+20 300.0 -3.4372 1.00e+20 400.0 -3.4310 1.00e+20 500.0 -3.4218 1.00e+20 600.0 -3.4095 1.00e+20 700.0 -3.3941 1.00e+20 800.0 -3.3757 1.00e+20 900.0 -3.3547 1.00e+20 1000.0 -3.3315 -1.00e+14 200.0 -1.0027 -1.00e+14 300.0 -1.1136 -1.00e+14 400.0 -1.2279 -1.00e+14 500.0 -1.3447 -1.00e+14 600.0 -1.4634 -1.00e+14 700.0 -1.5837 -1.00e+14 800.0 -1.7053 -1.00e+14 900.0 -1.8280 -1.00e+14 1000.0 -1.9427 -1.00e+15 200.0 -0.9630 -1.00e+15 300.0 -1.0541 -1.00e+15 400.0 -1.1486 -1.00e+15 500.0 -1.2455 -1.00e+15 600.0 -1.3443 -1.00e+15 700.0 -1.4448 -1.00e+15 800.0 -1.5466 -1.00e+15 900.0 -1.6497 -1.00e+15 1000.0 -1.7537 -1.00e+16 200.0 -0.9233 -1.00e+16 300.0 -0.9945 -1.00e+16 400.0 -1.0692 -1.00e+16 500.0 -1.1463 -1.00e+16 600.0 -1.2253 -1.00e+16 700.0 -1.3059 -1.00e+16 800.0 -1.3879 -1.00e+16 900.0 -1.4711 -1.00e+16 1000.0 -1.5554 -1.00e+17 200.0 -0.8835 -1.00e+17 300.0 -0.9350 -1.00e+17 400.0 -0.9897 -1.00e+17 500.0 -1.0470 -1.00e+17 600.0 -1.1061 -1.00e+17 700.0 -1.1669 -1.00e+17 800.0 -1.2291 -1.00e+17 900.0 -1.2924 -1.00e+17 1000.0 -1.3569 -1.00e+18 200.0 -0.8431 -1.00e+18 300.0 -0.8747 -1.00e+18 400.0 -0.9097 -1.00e+18 500.0 -0.9471 -1.00e+18 600.0 -0.9865 -1.00e+18 700.0 -1.0274 -1.00e+18 800.0 -1.0697 -1.00e+18 900.0 -1.1133 -1.00e+18 1000.0 -1.1579 -1.00e+19 200.0 -0.7957 -1.00e+19 300.0 -0.8082 -1.00e+19 400.0 -0.8237 -1.00e+19 500.0 -0.8415 -1.00e+19 600.0 -0.8611 -1.00e+19 700.0 -0.8823 -1.00e+19 800.0 -0.9049 -1.00e+19 900.0 -0.9287 -1.00e+19 1000.0 -0.9536 -1.00e+20 200.0 -0.6639 -1.00e+20 300.0 -0.6645 -1.00e+20 400.0 -0.6657 -1.00e+20 500.0 -0.6678 -1.00e+20 600.0 -0.6707 -1.00e+20 700.0 -0.6746 -1.00e+20 800.0 -0.6794 -1.00e+20 900.0 -0.6851 -1.00e+20 1000.0 -0.6917 Calculated Fermi-Dirac cut-offs: - min: -4.142 eV - max: 0.026 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+14 200.0 7.60e-08 2.00e+14 1.00e+14 300.0 5.06e-08 2.00e+14 1.00e+14 400.0 3.80e-08 2.00e+14 1.00e+14 500.0 3.04e-08 2.00e+14 1.00e+14 600.0 2.53e-08 2.00e+14 1.00e+14 700.0 2.17e-08 2.00e+14 1.00e+14 800.0 1.90e-08 2.00e+14 1.00e+14 900.0 1.70e-08 2.00e+14 1.00e+14 1000.0 1.88e-08 2.00e+14 1.00e+15 200.0 7.60e-07 2.00e+15 1.00e+15 300.0 5.06e-07 2.00e+15 1.00e+15 400.0 3.80e-07 2.00e+15 1.00e+15 500.0 3.04e-07 2.00e+15 1.00e+15 600.0 2.53e-07 2.00e+15 1.00e+15 700.0 2.17e-07 2.00e+15 1.00e+15 800.0 1.90e-07 2.00e+15 1.00e+15 900.0 1.69e-07 2.00e+15 1.00e+15 1000.0 1.52e-07 2.00e+15 1.00e+16 200.0 7.60e-06 2.00e+16 1.00e+16 300.0 5.06e-06 2.00e+16 1.00e+16 400.0 3.80e-06 2.00e+16 1.00e+16 500.0 3.04e-06 2.00e+16 1.00e+16 600.0 2.53e-06 2.00e+16 1.00e+16 700.0 2.17e-06 2.00e+16 1.00e+16 800.0 1.90e-06 2.00e+16 1.00e+16 900.0 1.69e-06 2.00e+16 1.00e+16 1000.0 1.52e-06 2.00e+16 1.00e+17 200.0 7.58e-05 2.00e+17 1.00e+17 300.0 5.06e-05 2.00e+17 1.00e+17 400.0 3.80e-05 2.00e+17 1.00e+17 500.0 3.04e-05 2.00e+17 1.00e+17 600.0 2.53e-05 2.00e+17 1.00e+17 700.0 2.17e-05 2.00e+17 1.00e+17 800.0 1.90e-05 2.00e+17 1.00e+17 900.0 1.69e-05 2.00e+17 1.00e+17 1000.0 1.52e-05 2.00e+17 1.00e+18 200.0 7.45e-04 2.00e+18 1.00e+18 300.0 5.01e-04 2.00e+18 1.00e+18 400.0 3.77e-04 2.00e+18 1.00e+18 500.0 3.02e-04 2.00e+18 1.00e+18 600.0 2.52e-04 2.00e+18 1.00e+18 700.0 2.16e-04 2.00e+18 1.00e+18 800.0 1.89e-04 2.00e+18 1.00e+18 900.0 1.68e-04 2.00e+18 1.00e+18 1000.0 1.52e-04 2.00e+18 1.00e+19 200.0 6.36e-03 2.00e+19 1.00e+19 300.0 4.53e-03 2.00e+19 1.00e+19 400.0 3.51e-03 2.00e+19 1.00e+19 500.0 2.86e-03 2.00e+19 1.00e+19 600.0 2.42e-03 2.00e+19 1.00e+19 700.0 2.10e-03 2.00e+19 1.00e+19 800.0 1.85e-03 2.00e+19 1.00e+19 900.0 1.65e-03 2.00e+19 1.00e+19 1000.0 1.49e-03 2.00e+19 1.00e+20 200.0 2.36e-02 2.00e+20 1.00e+20 300.0 2.19e-02 2.00e+20 1.00e+20 400.0 2.01e-02 2.00e+20 1.00e+20 500.0 1.86e-02 2.00e+20 1.00e+20 600.0 1.73e-02 2.00e+20 1.00e+20 700.0 1.62e-02 2.00e+20 1.00e+20 800.0 1.51e-02 2.00e+20 1.00e+20 900.0 1.41e-02 2.00e+20 1.00e+20 1000.0 1.32e-02 2.00e+20 -1.00e+14 200.0 7.60e-08 2.00e+14 -1.00e+14 300.0 5.06e-08 2.00e+14 -1.00e+14 400.0 3.80e-08 2.00e+14 -1.00e+14 500.0 3.04e-08 2.00e+14 -1.00e+14 600.0 2.53e-08 2.00e+14 -1.00e+14 700.0 2.17e-08 2.00e+14 -1.00e+14 800.0 1.90e-08 2.00e+14 -1.00e+14 900.0 1.70e-08 2.00e+14 -1.00e+14 1000.0 1.88e-08 2.00e+14 -1.00e+15 200.0 7.60e-07 2.00e+15 -1.00e+15 300.0 5.06e-07 2.00e+15 -1.00e+15 400.0 3.80e-07 2.00e+15 -1.00e+15 500.0 3.04e-07 2.00e+15 -1.00e+15 600.0 2.53e-07 2.00e+15 -1.00e+15 700.0 2.17e-07 2.00e+15 -1.00e+15 800.0 1.90e-07 2.00e+15 -1.00e+15 900.0 1.69e-07 2.00e+15 -1.00e+15 1000.0 1.52e-07 2.00e+15 -1.00e+16 200.0 7.59e-06 2.00e+16 -1.00e+16 300.0 5.06e-06 2.00e+16 -1.00e+16 400.0 3.80e-06 2.00e+16 -1.00e+16 500.0 3.04e-06 2.00e+16 -1.00e+16 600.0 2.53e-06 2.00e+16 -1.00e+16 700.0 2.17e-06 2.00e+16 -1.00e+16 800.0 1.90e-06 2.00e+16 -1.00e+16 900.0 1.69e-06 2.00e+16 -1.00e+16 1000.0 1.52e-06 2.00e+16 -1.00e+17 200.0 7.56e-05 2.00e+17 -1.00e+17 300.0 5.05e-05 2.00e+17 -1.00e+17 400.0 3.79e-05 2.00e+17 -1.00e+17 500.0 3.03e-05 2.00e+17 -1.00e+17 600.0 2.53e-05 2.00e+17 -1.00e+17 700.0 2.17e-05 2.00e+17 -1.00e+17 800.0 1.90e-05 2.00e+17 -1.00e+17 900.0 1.69e-05 2.00e+17 -1.00e+17 1000.0 1.52e-05 2.00e+17 -1.00e+18 200.0 7.23e-04 2.00e+18 -1.00e+18 300.0 4.92e-04 2.00e+18 -1.00e+18 400.0 3.72e-04 2.00e+18 -1.00e+18 500.0 2.99e-04 2.00e+18 -1.00e+18 600.0 2.50e-04 2.00e+18 -1.00e+18 700.0 2.15e-04 2.00e+18 -1.00e+18 800.0 1.88e-04 2.00e+18 -1.00e+18 900.0 1.67e-04 2.00e+18 -1.00e+18 1000.0 1.51e-04 2.00e+18 -1.00e+19 200.0 5.07e-03 2.00e+19 -1.00e+19 300.0 3.88e-03 2.00e+19 -1.00e+19 400.0 3.12e-03 2.00e+19 -1.00e+19 500.0 2.60e-03 2.00e+19 -1.00e+19 600.0 2.23e-03 2.00e+19 -1.00e+19 700.0 1.95e-03 2.00e+19 -1.00e+19 800.0 1.73e-03 2.00e+19 -1.00e+19 900.0 1.55e-03 2.00e+19 -1.00e+19 1000.0 1.41e-03 2.00e+19 -1.00e+20 200.0 1.02e-02 2.00e+20 -1.00e+20 300.0 1.02e-02 2.00e+20 -1.00e+20 400.0 1.00e-02 2.00e+20 -1.00e+20 500.0 9.80e-03 2.00e+20 -1.00e+20 600.0 9.50e-03 2.00e+20 -1.00e+20 700.0 9.17e-03 2.00e+20 -1.00e+20 800.0 8.83e-03 2.00e+20 -1.00e+20 900.0 8.48e-03 2.00e+20 -1.00e+20 1000.0 8.15e-03 2.00e+20 Initializing POP scattering - average N_po: 28.5780 - w_po: 2.702 2pi THz - hbar.omega: 0.0018 eV Forking 56 processes to calculate scattering - time: 1.8235 s Scattering information: - # ir k-points: 2898 Calculating rates for spin-up band 1 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0901 s Calculating rates for spin-up band 2 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0865 s Calculating rates for spin-up band 3 - # k-points within Fermi-Dirac cut-offs: 31 - time: 10.3909 s Calculating rates for spin-up band 4 - # k-points within Fermi-Dirac cut-offs: 831 - time: 16.5308 s Calculating rates for spin-up band 5 - # k-points within Fermi-Dirac cut-offs: 3039 - time: 47.4292 s Calculating rates for spin-up band 6 - # k-points within Fermi-Dirac cut-offs: 6409 - time: 88.6361 s Calculating rates for spin-up band 7 - # k-points within Fermi-Dirac cut-offs: 10095 - time: 132.8160 s Calculating rates for spin-up band 8 - # k-points within Fermi-Dirac cut-offs: 10807 - time: 117.9705 s Calculating rates for spin-up band 9 - # k-points within Fermi-Dirac cut-offs: 2351 - time: 12.5869 s Calculating rates for spin-up band 10 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0584 s Interpolating missing scattering rates - time: 4.2202 s Filling scattering rates [s⁻¹] outside FD cutoffs with: conc [cm-3] temp [K] ADP IMP POP ------------- ---------- ----- -------- -------- 1.00e+14 200.0 inf 1.26e+11 3.85e+14 1.00e+14 300.0 inf 1.53e+11 5.77e+14 1.00e+14 400.0 inf 1.76e+11 7.69e+14 1.00e+14 500.0 inf 1.95e+11 9.62e+14 1.00e+14 600.0 inf 2.13e+11 1.15e+15 1.00e+14 700.0 inf 2.29e+11 1.35e+15 1.00e+14 800.0 inf 2.43e+11 1.54e+15 1.00e+14 900.0 inf 2.56e+11 1.73e+15 1.00e+14 1000.0 inf 2.45e+11 1.92e+15 1.00e+15 200.0 inf 4.24e+11 3.85e+14 1.00e+15 300.0 inf 5.13e+11 5.77e+14 1.00e+15 400.0 inf 5.88e+11 7.69e+14 1.00e+15 500.0 inf 6.53e+11 9.62e+14 1.00e+15 600.0 inf 7.12e+11 1.15e+15 1.00e+15 700.0 inf 7.66e+11 1.35e+15 1.00e+15 800.0 inf 8.16e+11 1.54e+15 1.00e+15 900.0 inf 8.63e+11 1.73e+15 1.00e+15 1000.0 inf 9.06e+11 1.92e+15 1.00e+16 200.0 inf 1.44e+12 3.85e+14 1.00e+16 300.0 inf 1.74e+12 5.77e+14 1.00e+16 400.0 inf 1.99e+12 7.69e+14 1.00e+16 500.0 inf 2.21e+12 9.62e+14 1.00e+16 600.0 inf 2.41e+12 1.15e+15 1.00e+16 700.0 inf 2.59e+12 1.35e+15 1.00e+16 800.0 inf 2.75e+12 1.54e+15 1.00e+16 900.0 inf 2.91e+12 1.73e+15 1.00e+16 1000.0 inf 3.06e+12 1.92e+15 1.00e+17 200.0 inf 4.86e+12 3.85e+14 1.00e+17 300.0 inf 5.89e+12 5.77e+14 1.00e+17 400.0 inf 6.75e+12 7.69e+14 1.00e+17 500.0 inf 7.50e+12 9.62e+14 1.00e+17 600.0 inf 8.17e+12 1.15e+15 1.00e+17 700.0 inf 8.79e+12 1.35e+15 1.00e+17 800.0 inf 9.36e+12 1.54e+15 1.00e+17 900.0 inf 9.89e+12 1.73e+15 1.00e+17 1000.0 inf 1.04e+13 1.92e+15 1.00e+18 200.0 inf 1.58e+13 3.85e+14 1.00e+18 300.0 inf 1.93e+13 5.77e+14 1.00e+18 400.0 inf 2.23e+13 7.69e+14 1.00e+18 500.0 inf 2.49e+13 9.62e+14 1.00e+18 600.0 inf 2.72e+13 1.15e+15 1.00e+18 700.0 inf 2.93e+13 1.35e+15 1.00e+18 800.0 inf 3.12e+13 1.54e+15 1.00e+18 900.0 inf 3.31e+13 1.73e+15 1.00e+18 1000.0 inf 3.48e+13 1.92e+15 1.00e+19 200.0 inf 3.98e+13 3.85e+14 1.00e+19 300.0 inf 5.20e+13 5.77e+14 1.00e+19 400.0 inf 6.27e+13 7.69e+14 1.00e+19 500.0 inf 7.22e+13 9.62e+14 1.00e+19 600.0 inf 8.06e+13 1.15e+15 1.00e+19 700.0 inf 8.83e+13 1.35e+15 1.00e+19 800.0 inf 9.53e+13 1.54e+15 1.00e+19 900.0 inf 1.02e+14 1.73e+15 1.00e+19 1000.0 inf 1.08e+14 1.92e+15 1.00e+20 200.0 inf 1.11e+14 3.85e+14 1.00e+20 300.0 inf 1.21e+14 5.77e+14 1.00e+20 400.0 inf 1.33e+14 7.69e+14 1.00e+20 500.0 inf 1.44e+14 9.62e+14 1.00e+20 600.0 inf 1.56e+14 1.15e+15 1.00e+20 700.0 inf 1.67e+14 1.35e+15 1.00e+20 800.0 inf 1.79e+14 1.54e+15 1.00e+20 900.0 inf 1.92e+14 1.73e+15 1.00e+20 1000.0 inf 2.05e+14 1.92e+15 -1.00e+14 200.0 inf 1.26e+11 3.85e+14 -1.00e+14 300.0 inf 1.53e+11 5.77e+14 -1.00e+14 400.0 inf 1.76e+11 7.69e+14 -1.00e+14 500.0 inf 1.95e+11 9.62e+14 -1.00e+14 600.0 inf 2.13e+11 1.15e+15 -1.00e+14 700.0 inf 2.29e+11 1.35e+15 -1.00e+14 800.0 inf 2.43e+11 1.54e+15 -1.00e+14 900.0 inf 2.56e+11 1.73e+15 -1.00e+14 1000.0 inf 2.45e+11 1.92e+15 -1.00e+15 200.0 inf 4.24e+11 3.85e+14 -1.00e+15 300.0 inf 5.13e+11 5.77e+14 -1.00e+15 400.0 inf 5.88e+11 7.69e+14 -1.00e+15 500.0 inf 6.53e+11 9.62e+14 -1.00e+15 600.0 inf 7.12e+11 1.15e+15 -1.00e+15 700.0 inf 7.66e+11 1.35e+15 -1.00e+15 800.0 inf 8.16e+11 1.54e+15 -1.00e+15 900.0 inf 8.63e+11 1.73e+15 -1.00e+15 1000.0 inf 9.06e+11 1.92e+15 -1.00e+16 200.0 inf 1.44e+12 3.85e+14 -1.00e+16 300.0 inf 1.74e+12 5.77e+14 -1.00e+16 400.0 inf 1.99e+12 7.69e+14 -1.00e+16 500.0 inf 2.21e+12 9.62e+14 -1.00e+16 600.0 inf 2.41e+12 1.15e+15 -1.00e+16 700.0 inf 2.59e+12 1.35e+15 -1.00e+16 800.0 inf 2.75e+12 1.54e+15 -1.00e+16 900.0 inf 2.91e+12 1.73e+15 -1.00e+16 1000.0 inf 3.06e+12 1.92e+15 -1.00e+17 200.0 inf 4.86e+12 3.85e+14 -1.00e+17 300.0 inf 5.90e+12 5.77e+14 -1.00e+17 400.0 inf 6.75e+12 7.69e+14 -1.00e+17 500.0 inf 7.50e+12 9.62e+14 -1.00e+17 600.0 inf 8.17e+12 1.15e+15 -1.00e+17 700.0 inf 8.79e+12 1.35e+15 -1.00e+17 800.0 inf 9.36e+12 1.54e+15 -1.00e+17 900.0 inf 9.89e+12 1.73e+15 -1.00e+17 1000.0 inf 1.04e+13 1.92e+15 -1.00e+18 200.0 inf 1.60e+13 3.85e+14 -1.00e+18 300.0 inf 1.95e+13 5.77e+14 -1.00e+18 400.0 inf 2.24e+13 7.69e+14 -1.00e+18 500.0 inf 2.50e+13 9.62e+14 -1.00e+18 600.0 inf 2.73e+13 1.15e+15 -1.00e+18 700.0 inf 2.94e+13 1.35e+15 -1.00e+18 800.0 inf 3.14e+13 1.54e+15 -1.00e+18 900.0 inf 3.32e+13 1.73e+15 -1.00e+18 1000.0 inf 3.49e+13 1.92e+15 -1.00e+19 200.0 inf 4.77e+13 3.85e+14 -1.00e+19 300.0 inf 5.84e+13 5.77e+14 -1.00e+19 400.0 inf 6.82e+13 7.69e+14 -1.00e+19 500.0 inf 7.70e+13 9.62e+14 -1.00e+19 600.0 inf 8.50e+13 1.15e+15 -1.00e+19 700.0 inf 9.24e+13 1.35e+15 -1.00e+19 800.0 inf 9.92e+13 1.54e+15 -1.00e+19 900.0 inf 1.06e+14 1.73e+15 -1.00e+19 1000.0 inf 1.12e+14 1.92e+15 -1.00e+20 200.0 inf 2.62e+14 3.85e+14 -1.00e+20 300.0 inf 2.64e+14 5.77e+14 -1.00e+20 400.0 inf 2.67e+14 7.69e+14 -1.00e+20 500.0 inf 2.73e+14 9.62e+14 -1.00e+20 600.0 inf 2.81e+14 1.15e+15 -1.00e+20 700.0 inf 2.90e+14 1.35e+15 -1.00e+20 800.0 inf 3.00e+14 1.54e+15 -1.00e+20 900.0 inf 3.11e+14 1.73e+15 -1.00e+20 1000.0 inf 3.22e+14 1.92e+15 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculating conductivity, Seebeck, and electronic thermal conductivity - time: 13.9674 s Calculating overall mobility - time: 10.8284 s Calculating individual scattering rate mobilities - time: 32.1473 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+14 200.0 0.00e+00 0.00e+00 0.0 1.00e+14 300.0 0.00e+00 0.00e+00 0.0 1.00e+14 400.0 0.00e+00 0.00e+00 0.0 1.00e+14 500.0 0.00e+00 0.00e+00 0.0 1.00e+14 600.0 0.00e+00 0.00e+00 0.0 1.00e+14 700.0 0.00e+00 0.00e+00 0.0 1.00e+14 800.0 0.00e+00 0.00e+00 0.0 1.00e+14 900.0 0.00e+00 0.00e+00 0.0 1.00e+14 1000.0 0.00e+00 0.00e+00 0.0 1.00e+15 200.0 0.00e+00 0.00e+00 0.0 1.00e+15 300.0 0.00e+00 0.00e+00 0.0 1.00e+15 400.0 0.00e+00 0.00e+00 0.0 1.00e+15 500.0 0.00e+00 0.00e+00 0.0 1.00e+15 600.0 0.00e+00 0.00e+00 0.0 1.00e+15 700.0 0.00e+00 0.00e+00 0.0 1.00e+15 800.0 0.00e+00 0.00e+00 0.0 1.00e+15 900.0 0.00e+00 0.00e+00 0.0 1.00e+15 1000.0 0.00e+00 0.00e+00 0.0 1.00e+16 200.0 0.00e+00 0.00e+00 0.0 1.00e+16 300.0 0.00e+00 0.00e+00 0.0 1.00e+16 400.0 0.00e+00 0.00e+00 0.0 1.00e+16 500.0 0.00e+00 0.00e+00 0.0 1.00e+16 600.0 0.00e+00 0.00e+00 0.0 1.00e+16 700.0 0.00e+00 0.00e+00 0.0 1.00e+16 800.0 0.00e+00 0.00e+00 0.0 1.00e+16 900.0 0.00e+00 0.00e+00 0.0 1.00e+16 1000.0 0.00e+00 0.00e+00 0.0 1.00e+17 200.0 0.00e+00 0.00e+00 0.0 1.00e+17 300.0 0.00e+00 0.00e+00 0.0 1.00e+17 400.0 0.00e+00 0.00e+00 0.0 1.00e+17 500.0 0.00e+00 0.00e+00 0.0 1.00e+17 600.0 0.00e+00 0.00e+00 0.0 1.00e+17 700.0 0.00e+00 0.00e+00 0.0 1.00e+17 800.0 0.00e+00 0.00e+00 0.0 1.00e+17 900.0 0.00e+00 0.00e+00 0.0 1.00e+17 1000.0 0.00e+00 0.00e+00 0.0 1.00e+18 200.0 0.00e+00 0.00e+00 0.0 1.00e+18 300.0 0.00e+00 0.00e+00 0.0 1.00e+18 400.0 0.00e+00 0.00e+00 0.0 1.00e+18 500.0 0.00e+00 0.00e+00 0.0 1.00e+18 600.0 0.00e+00 0.00e+00 0.0 1.00e+18 700.0 0.00e+00 0.00e+00 0.0 1.00e+18 800.0 0.00e+00 0.00e+00 0.0 1.00e+18 900.0 0.00e+00 0.00e+00 0.0 1.00e+18 1000.0 0.00e+00 0.00e+00 0.0 1.00e+19 200.0 0.00e+00 0.00e+00 0.0 1.00e+19 300.0 0.00e+00 0.00e+00 0.0 1.00e+19 400.0 0.00e+00 0.00e+00 0.0 1.00e+19 500.0 0.00e+00 0.00e+00 0.0 1.00e+19 600.0 0.00e+00 0.00e+00 0.0 1.00e+19 700.0 0.00e+00 0.00e+00 0.0 1.00e+19 800.0 0.00e+00 0.00e+00 0.0 1.00e+19 900.0 0.00e+00 0.00e+00 0.0 1.00e+19 1000.0 0.00e+00 0.00e+00 0.0 1.00e+20 200.0 0.00e+00 0.00e+00 0.0 1.00e+20 300.0 0.00e+00 0.00e+00 0.0 1.00e+20 400.0 0.00e+00 0.00e+00 0.0 1.00e+20 500.0 0.00e+00 0.00e+00 0.0 1.00e+20 600.0 0.00e+00 0.00e+00 0.0 1.00e+20 700.0 0.00e+00 0.00e+00 0.0 1.00e+20 800.0 0.00e+00 0.00e+00 0.0 1.00e+20 900.0 0.00e+00 0.00e+00 0.0 1.00e+20 1000.0 0.00e+00 0.00e+00 0.0 -1.00e+14 200.0 0.00e+00 0.00e+00 0.0 -1.00e+14 300.0 0.00e+00 0.00e+00 0.0 -1.00e+14 400.0 0.00e+00 0.00e+00 0.0 -1.00e+14 500.0 0.00e+00 0.00e+00 0.0 -1.00e+14 600.0 0.00e+00 0.00e+00 0.0 -1.00e+14 700.0 0.00e+00 0.00e+00 0.0 -1.00e+14 800.0 0.00e+00 0.00e+00 0.0 -1.00e+14 900.0 0.00e+00 0.00e+00 0.0 -1.00e+14 1000.0 0.00e+00 0.00e+00 0.0 -1.00e+15 200.0 0.00e+00 0.00e+00 0.0 -1.00e+15 300.0 0.00e+00 0.00e+00 0.0 -1.00e+15 400.0 0.00e+00 0.00e+00 0.0 -1.00e+15 500.0 0.00e+00 0.00e+00 0.0 -1.00e+15 600.0 0.00e+00 0.00e+00 0.0 -1.00e+15 700.0 0.00e+00 0.00e+00 0.0 -1.00e+15 800.0 0.00e+00 0.00e+00 0.0 -1.00e+15 900.0 0.00e+00 0.00e+00 0.0 -1.00e+15 1000.0 0.00e+00 0.00e+00 0.0 -1.00e+16 200.0 0.00e+00 0.00e+00 0.0 -1.00e+16 300.0 0.00e+00 0.00e+00 0.0 -1.00e+16 400.0 0.00e+00 0.00e+00 0.0 -1.00e+16 500.0 0.00e+00 0.00e+00 0.0 -1.00e+16 600.0 0.00e+00 0.00e+00 0.0 -1.00e+16 700.0 0.00e+00 0.00e+00 0.0 -1.00e+16 800.0 0.00e+00 0.00e+00 0.0 -1.00e+16 900.0 0.00e+00 0.00e+00 0.0 -1.00e+16 1000.0 0.00e+00 0.00e+00 0.0 -1.00e+17 200.0 0.00e+00 0.00e+00 0.0 -1.00e+17 300.0 0.00e+00 0.00e+00 0.0 -1.00e+17 400.0 0.00e+00 0.00e+00 0.0 -1.00e+17 500.0 0.00e+00 0.00e+00 0.0 -1.00e+17 600.0 0.00e+00 0.00e+00 0.0 -1.00e+17 700.0 0.00e+00 0.00e+00 0.0 -1.00e+17 800.0 0.00e+00 0.00e+00 0.0 -1.00e+17 900.0 0.00e+00 0.00e+00 0.0 -1.00e+17 1000.0 0.00e+00 0.00e+00 0.0 -1.00e+18 200.0 0.00e+00 0.00e+00 0.0 -1.00e+18 300.0 0.00e+00 0.00e+00 0.0 -1.00e+18 400.0 0.00e+00 0.00e+00 0.0 -1.00e+18 500.0 0.00e+00 0.00e+00 0.0 -1.00e+18 600.0 0.00e+00 0.00e+00 0.0 -1.00e+18 700.0 0.00e+00 0.00e+00 0.0 -1.00e+18 800.0 0.00e+00 0.00e+00 0.0 -1.00e+18 900.0 0.00e+00 0.00e+00 0.0 -1.00e+18 1000.0 0.00e+00 0.00e+00 0.0 -1.00e+19 200.0 0.00e+00 0.00e+00 0.0 -1.00e+19 300.0 0.00e+00 0.00e+00 0.0 -1.00e+19 400.0 0.00e+00 0.00e+00 0.0 -1.00e+19 500.0 0.00e+00 0.00e+00 0.0 -1.00e+19 600.0 0.00e+00 0.00e+00 0.0 -1.00e+19 700.0 0.00e+00 0.00e+00 0.0 -1.00e+19 800.0 0.00e+00 0.00e+00 0.0 -1.00e+19 900.0 0.00e+00 0.00e+00 0.0 -1.00e+19 1000.0 0.00e+00 0.00e+00 0.0 -1.00e+20 200.0 0.00e+00 0.00e+00 0.0 -1.00e+20 300.0 0.00e+00 0.00e+00 0.0 -1.00e+20 400.0 0.00e+00 0.00e+00 0.0 -1.00e+20 500.0 0.00e+00 0.00e+00 0.0 -1.00e+20 600.0 0.00e+00 0.00e+00 0.0 -1.00e+20 700.0 0.00e+00 0.00e+00 0.0 -1.00e+20 800.0 0.00e+00 0.00e+00 0.0 -1.00e+20 900.0 0.00e+00 0.00e+00 0.0 -1.00e+20 1000.0 0.00e+00 0.00e+00 0.0 Mobility breakdown by scattering mechanism, in cm2/Vs: conc [cm-3] temp [K] ADP IMP POP ------------- ---------- -------- -------- -------- 1.00e+14 200.0 0.00e+00 7.37e+03 7.38e+00 1.00e+14 300.0 0.00e+00 1.17e+04 4.72e+00 1.00e+14 400.0 0.00e+00 1.52e+04 3.45e+00 1.00e+14 500.0 0.00e+00 1.74e+04 2.66e+00 1.00e+14 600.0 0.00e+00 1.83e+04 2.10e+00 1.00e+14 700.0 0.00e+00 1.83e+04 1.68e+00 1.00e+14 800.0 0.00e+00 1.79e+04 1.35e+00 1.00e+14 900.0 0.00e+00 1.75e+04 1.10e+00 1.00e+14 1000.0 0.00e+00 1.71e+04 8.94e-01 1.00e+15 200.0 0.00e+00 2.11e+03 7.38e+00 1.00e+15 300.0 0.00e+00 3.15e+03 4.72e+00 1.00e+15 400.0 0.00e+00 4.01e+03 3.45e+00 1.00e+15 500.0 0.00e+00 4.55e+03 2.66e+00 1.00e+15 600.0 0.00e+00 4.79e+03 2.10e+00 1.00e+15 700.0 0.00e+00 4.77e+03 1.68e+00 1.00e+15 800.0 0.00e+00 4.59e+03 1.35e+00 1.00e+15 900.0 0.00e+00 4.30e+03 1.10e+00 1.00e+15 1000.0 0.00e+00 3.98e+03 8.94e-01 1.00e+16 200.0 0.00e+00 5.75e+02 7.38e+00 1.00e+16 300.0 0.00e+00 8.25e+02 4.72e+00 1.00e+16 400.0 0.00e+00 1.04e+03 3.45e+00 1.00e+16 500.0 0.00e+00 1.18e+03 2.66e+00 1.00e+16 600.0 0.00e+00 1.25e+03 2.10e+00 1.00e+16 700.0 0.00e+00 1.26e+03 1.68e+00 1.00e+16 800.0 0.00e+00 1.22e+03 1.35e+00 1.00e+16 900.0 0.00e+00 1.15e+03 1.10e+00 1.00e+16 1000.0 0.00e+00 1.07e+03 8.94e-01 1.00e+17 200.0 0.00e+00 1.42e+02 7.38e+00 1.00e+17 300.0 0.00e+00 1.98e+02 4.72e+00 1.00e+17 400.0 0.00e+00 2.48e+02 3.45e+00 1.00e+17 500.0 0.00e+00 2.85e+02 2.66e+00 1.00e+17 600.0 0.00e+00 3.05e+02 2.10e+00 1.00e+17 700.0 0.00e+00 3.10e+02 1.68e+00 1.00e+17 800.0 0.00e+00 3.04e+02 1.35e+00 1.00e+17 900.0 0.00e+00 2.91e+02 1.10e+00 1.00e+17 1000.0 0.00e+00 2.73e+02 8.94e-01 1.00e+18 200.0 0.00e+00 3.45e+01 7.35e+00 1.00e+18 300.0 0.00e+00 4.37e+01 4.71e+00 1.00e+18 400.0 0.00e+00 5.36e+01 3.45e+00 1.00e+18 500.0 0.00e+00 6.21e+01 2.66e+00 1.00e+18 600.0 0.00e+00 6.79e+01 2.10e+00 1.00e+18 700.0 0.00e+00 7.09e+01 1.68e+00 1.00e+18 800.0 0.00e+00 7.15e+01 1.35e+00 1.00e+18 900.0 0.00e+00 7.02e+01 1.09e+00 1.00e+18 1000.0 0.00e+00 6.77e+01 8.94e-01 1.00e+19 200.0 0.00e+00 1.57e+01 7.16e+00 1.00e+19 300.0 0.00e+00 1.45e+01 4.67e+00 1.00e+19 400.0 0.00e+00 1.47e+01 3.43e+00 1.00e+19 500.0 0.00e+00 1.52e+01 2.65e+00 1.00e+19 600.0 0.00e+00 1.55e+01 2.09e+00 1.00e+19 700.0 0.00e+00 1.56e+01 1.67e+00 1.00e+19 800.0 0.00e+00 1.54e+01 1.34e+00 1.00e+19 900.0 0.00e+00 1.51e+01 1.09e+00 1.00e+19 1000.0 0.00e+00 1.47e+01 8.87e-01 1.00e+20 200.0 0.00e+00 9.48e+00 6.95e+00 1.00e+20 300.0 0.00e+00 9.17e+00 4.57e+00 1.00e+20 400.0 0.00e+00 8.68e+00 3.33e+00 1.00e+20 500.0 0.00e+00 8.11e+00 2.54e+00 1.00e+20 600.0 0.00e+00 7.50e+00 1.98e+00 1.00e+20 700.0 0.00e+00 6.87e+00 1.56e+00 1.00e+20 800.0 0.00e+00 6.27e+00 1.25e+00 1.00e+20 900.0 0.00e+00 5.71e+00 1.01e+00 1.00e+20 1000.0 0.00e+00 5.20e+00 8.23e-01 -1.00e+14 200.0 0.00e+00 9.35e+03 2.39e+01 -1.00e+14 300.0 0.00e+00 1.12e+04 1.55e+01 -1.00e+14 400.0 0.00e+00 1.32e+04 1.17e+01 -1.00e+14 500.0 0.00e+00 1.50e+04 9.45e+00 -1.00e+14 600.0 0.00e+00 1.68e+04 7.99e+00 -1.00e+14 700.0 0.00e+00 1.85e+04 6.93e+00 -1.00e+14 800.0 0.00e+00 2.02e+04 6.14e+00 -1.00e+14 900.0 0.00e+00 2.17e+04 5.51e+00 -1.00e+14 1000.0 0.00e+00 2.57e+04 4.99e+00 -1.00e+15 200.0 0.00e+00 2.93e+03 2.39e+01 -1.00e+15 300.0 0.00e+00 3.53e+03 1.55e+01 -1.00e+15 400.0 0.00e+00 4.13e+03 1.17e+01 -1.00e+15 500.0 0.00e+00 4.72e+03 9.45e+00 -1.00e+15 600.0 0.00e+00 5.29e+03 7.99e+00 -1.00e+15 700.0 0.00e+00 5.83e+03 6.93e+00 -1.00e+15 800.0 0.00e+00 6.35e+03 6.14e+00 -1.00e+15 900.0 0.00e+00 6.83e+03 5.51e+00 -1.00e+15 1000.0 0.00e+00 7.28e+03 4.99e+00 -1.00e+16 200.0 0.00e+00 9.04e+02 2.39e+01 -1.00e+16 300.0 0.00e+00 1.09e+03 1.55e+01 -1.00e+16 400.0 0.00e+00 1.28e+03 1.17e+01 -1.00e+16 500.0 0.00e+00 1.46e+03 9.45e+00 -1.00e+16 600.0 0.00e+00 1.64e+03 7.99e+00 -1.00e+16 700.0 0.00e+00 1.81e+03 6.93e+00 -1.00e+16 800.0 0.00e+00 1.97e+03 6.14e+00 -1.00e+16 900.0 0.00e+00 2.12e+03 5.51e+00 -1.00e+16 1000.0 0.00e+00 2.26e+03 4.99e+00 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700.0 0.00e+00 4.18e+01 6.97e+00 -1.00e+19 800.0 0.00e+00 4.44e+01 6.17e+00 -1.00e+19 900.0 0.00e+00 4.70e+01 5.53e+00 -1.00e+19 1000.0 0.00e+00 4.97e+01 5.01e+00 -1.00e+20 200.0 0.00e+00 1.57e+01 2.51e+01 -1.00e+20 300.0 0.00e+00 1.63e+01 1.68e+01 -1.00e+20 400.0 0.00e+00 1.69e+01 1.27e+01 -1.00e+20 500.0 0.00e+00 1.75e+01 1.02e+01 -1.00e+20 600.0 0.00e+00 1.81e+01 8.55e+00 -1.00e+20 700.0 0.00e+00 1.86e+01 7.36e+00 -1.00e+20 800.0 0.00e+00 1.90e+01 6.46e+00 -1.00e+20 900.0 0.00e+00 1.94e+01 5.76e+00 -1.00e+20 1000.0 0.00e+00 1.98e+01 5.18e+00 Results written to: /home/s12/userfiles/user1/3d_HK/2D_HK_amset/CdS/CdS- setting/transport_25x41x11.json and /home/s12/userfiles/user1/3d_HK/2D_HK_amset/CdS/CdS- setting/mesh_25x41x11.h5 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ END ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Timing and memory usage: - interpolation time: 0.9203 s - dos time: 10.2673 s - scattering time: 441.2754 s - transport time: 56.9468 s - writing time: 1.0102 s - total time: 512.1659 s - max memory: 5084.4 MB amset exiting on 25 Oct 2024 at 20:09