/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ 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 18 Feb 2023 at 01:36 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Run parameters: - scattering_type: ['ADP', 'IMP', 'POP'] - doping: [1.e+18 1.e+19 1.e+20 1.e+21] - temperatures: [300 500 700 900] - bandgap: 1.23 - soc: False - zero_weighted_kpoints: prefer - interpolation_factor: 100 - wavefunction_coefficients: wavefunction.h5 - use_projections: False - unity_overlap: False - free_carrier_screening: False - high_frequency_dielectric: [[ 12.40 -0.00 0.00] [ -0.00 11.38 0.00] [ 0.00 0.00 21.05]] - static_dielectric: [[ 22.96 -0.00 -0.00] [ -0.00 18.99 -0.00] [ -0.00 -0.00 33.25]] - elastic_constant: [[ 88.0 33.0 25.0 0.0 0.0 0.0] [ 33.0 33.0 20.0 0.0 0.0 0.0] [ 25.0 20.0 60.0 0.0 0.0 0.0] [ 0.0 0.0 0.0 32.0 0.0 0.0] [ 0.0 0.0 0.0 0.0 17.0 0.0] [ 0.0 0.0 0.0 0.0 0.0 27.0]] - deformation_potential: deformation.h5 - defect_charge: 1 - compensation_factor: 2 - pop_frequency: 6.42 - energy_cutoff: 1.5 - fd_tol: 0.05 - dos_estep: 0.01 - symprec: 0.01 - nworkers: 8 - cache_wavefunction: False - calculate_mobility: True - separate_mobility: True - mobility_rates_only: False - file_format: txt - write_input: False - write_mesh: True - print_log: True - write_log: True ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Structure information: - formula: GeS - # sites: 8 - space group: Pnma Lattice: - a, b, c [angstrom]: 3.80, 4.40, 10.73 - a, b, y [deg]: 90, 90, 90 ~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~ Input band structure information: - # bands: 28 - # k-points: 4 - Fermi level: 4.175 eV - spin polarized: False - metallic: False Band gap: - indirect band gap: 1.406 eV - direct band gap: 1.467 eV - direct k-point: [0.00, 0.00, 0.00] Valence band maximum: - energy: 3.482 eV - k-point: [0.00, 0.00, 0.00] - band indices: 20 Conduction band minimum: - energy: 4.888 eV - k-point: [0.33, 0.00, 0.00] - band indices: 21 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~ Getting band interpolation coefficients - time: 0.2396 s Interpolation parameters: - k-point mesh: 27x23x9 - energy cutoff: 1.5 eV Interpolating spin-up bands 17-26 - time: 0.1585 s bandgap set to 1.230 eV, applying scissor of -0.173 eV Generating tetrahedron mesh vertices - time: 0.1137 s Initializing tetrahedron band structure - time: 0.2395 s Initializing momentum relaxation time factor calculator Initializing wavefunction overlap calculator ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS parameters: - emin: 1.61 eV - emax: 8.35 eV - dos weight: 2 - n points: 674 Generating tetrahedral DOS: - time: 2.2015 s Intrinsic DOS Fermi level: 4.1838 eV DOS contains 7.946 electrons Calculated Fermi levels: conc [cm-3] temp [K] E_fermi [eV] ------------- ---------- -------------- 1.00e+18 300.0 3.6871 1.00e+18 500.0 3.7942 1.00e+18 700.0 3.9095 1.00e+18 900.0 4.0245 1.00e+19 300.0 3.6267 1.00e+19 500.0 3.6942 1.00e+19 700.0 3.7699 1.00e+19 900.0 3.8519 1.00e+20 300.0 3.5579 1.00e+20 500.0 3.5863 1.00e+20 700.0 3.6228 1.00e+20 900.0 3.6657 1.00e+21 300.0 3.3834 1.00e+21 500.0 3.3871 1.00e+21 700.0 3.3946 1.00e+21 900.0 3.4073 Calculated Fermi-Dirac cut-offs: - min: 2.752 eV - max: 5.059 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+18 300.0 7.79e-05 2.00e+18 1.00e+18 500.0 4.68e-05 2.00e+18 1.00e+18 700.0 3.35e-05 2.00e+18 1.00e+18 900.0 3.08e-05 2.00e+18 1.00e+19 300.0 7.53e-04 2.00e+19 1.00e+19 500.0 4.59e-04 2.00e+19 1.00e+19 700.0 3.30e-04 2.00e+19 1.00e+19 900.0 2.58e-04 2.00e+19 1.00e+20 300.0 5.52e-03 2.00e+20 1.00e+20 500.0 3.82e-03 2.00e+20 1.00e+20 700.0 2.91e-03 2.00e+20 1.00e+20 900.0 2.35e-03 2.00e+20 1.00e+21 300.0 1.29e-02 2.00e+21 1.00e+21 500.0 1.28e-02 2.00e+21 1.00e+21 700.0 1.25e-02 2.00e+21 1.00e+21 900.0 1.22e-02 2.00e+21 Initializing POP scattering - average N_po: 1.4974 - w_po: 40.34 2pi THz - hbar.omega: 0.0266 eV Forking 8 processes to calculate scattering - time: 0.2052 s Scattering information: - # ir k-points: 840 Calculating rates for spin-up band 1 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0082 s Calculating rates for spin-up band 2 - # k-points within Fermi-Dirac cut-offs: 603 - time: 33.8335 s Calculating rates for spin-up band 3 - # k-points within Fermi-Dirac cut-offs: 3393 - time: 120.9592 s Calculating rates for spin-up band 4 - # k-points within Fermi-Dirac cut-offs: 4545 - time: 118.8528 s Calculating rates for spin-up band 5 - # k-points within Fermi-Dirac cut-offs: 3141 - time: 78.6673 s Calculating rates for spin-up band 6 - # k-points within Fermi-Dirac cut-offs: 388 - time: 14.8190 s Calculating rates for spin-up band 7 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0034 s Calculating rates for spin-up band 8 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0030 s Calculating rates for spin-up band 9 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0029 s Calculating rates for spin-up band 10 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.0029 s Interpolating missing scattering rates - time: 0.1570 s Filling scattering rates [s⁻¹] outside FD cutoffs with: conc [cm-3] temp [K] ADP IMP POP ------------- ---------- -------- -------- -------- 1.00e+18 300.0 7.55e+24 8.95e+11 1.04e+14 1.00e+18 500.0 1.26e+25 1.10e+12 1.69e+14 1.00e+18 700.0 1.76e+25 1.26e+12 2.35e+14 1.00e+18 900.0 2.27e+25 1.30e+12 3.02e+14 1.00e+19 300.0 7.55e+24 3.74e+12 1.04e+14 1.00e+19 500.0 1.26e+25 4.51e+12 1.69e+14 1.00e+19 700.0 1.76e+25 5.10e+12 2.35e+14 1.00e+19 900.0 2.27e+25 5.60e+12 3.02e+14 1.00e+20 300.0 7.55e+24 1.61e+13 1.04e+14 1.00e+20 500.0 1.26e+25 1.93e+13 1.69e+14 1.00e+20 700.0 1.76e+25 2.18e+13 2.35e+14 1.00e+20 900.0 2.27e+25 2.39e+13 3.02e+14 1.00e+21 300.0 7.55e+24 9.89e+13 1.04e+14 1.00e+21 500.0 1.26e+25 9.94e+13 1.69e+14 1.00e+21 700.0 1.76e+25 1.01e+14 2.35e+14 1.00e+21 900.0 2.27e+25 1.02e+14 3.02e+14 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculating conductivity, Seebeck, and electronic thermal conductivity - time: 1.1702 s Calculating overall mobility - time: 0.9022 s Calculating individual scattering rate mobilities - time: 2.6920 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+18 300.0 4.66e-09 5.27e+02 0.0 1.00e+18 500.0 2.42e-09 5.73e+02 0.0 1.00e+18 700.0 1.55e-09 6.03e+02 0.0 1.00e+18 900.0 1.23e-09 5.65e+02 0.0 1.00e+19 300.0 4.63e-08 3.29e+02 0.0 1.00e+19 500.0 2.41e-08 3.75e+02 0.0 1.00e+19 700.0 1.54e-08 4.05e+02 0.0 1.00e+19 900.0 1.09e-08 4.27e+02 0.0 1.00e+20 300.0 4.34e-07 1.27e+02 0.0 1.00e+20 500.0 2.32e-07 1.74e+02 0.0 1.00e+20 700.0 1.50e-07 2.04e+02 0.0 1.00e+20 900.0 1.06e-07 2.28e+02 0.0 1.00e+21 300.0 2.86e-06 -1.44e+01 0.0 1.00e+21 500.0 1.66e-06 -1.64e+01 0.0 1.00e+21 700.0 1.13e-06 7.45e-01 0.0 1.00e+21 900.0 8.25e-07 2.22e+01 0.0 Mobility breakdown by scattering mechanism, in cm2/Vs: conc [cm-3] temp [K] ADP IMP POP ------------- ---------- -------- -------- -------- 1.00e+18 300.0 2.91e-10 4.38e+02 1.51e+01 1.00e+18 500.0 1.51e-10 5.97e+02 6.80e+00 1.00e+18 700.0 9.67e-11 7.15e+02 4.42e+00 1.00e+18 900.0 6.82e-11 8.48e+02 3.24e+00 1.00e+19 300.0 2.89e-10 1.11e+02 1.47e+01 1.00e+19 500.0 1.50e-10 1.52e+02 6.75e+00 1.00e+19 700.0 9.64e-11 1.85e+02 4.41e+00 1.00e+19 900.0 6.80e-11 2.07e+02 3.23e+00 1.00e+20 300.0 2.71e-10 3.18e+01 1.19e+01 1.00e+20 500.0 1.45e-10 3.83e+01 6.37e+00 1.00e+20 700.0 9.35e-11 4.45e+01 4.30e+00 1.00e+20 900.0 6.62e-11 4.88e+01 3.18e+00 1.00e+21 300.0 1.79e-10 1.30e+01 1.03e+01 1.00e+21 500.0 1.03e-10 1.37e+01 5.77e+00 1.00e+21 700.0 7.04e-11 1.42e+01 3.91e+00 1.00e+21 900.0 5.15e-11 1.41e+01 2.86e+00 Results written to: /home/Harpriya/VASP/Optimisation/Gamma/Ge/1.237_GeS_pmnm/Bulk/Rahul /321/amset321/100/transport_27x23x9.txt and /home/Harpriya/VASP/Optimisation/Gamma/Ge/1.237_GeS_pmnm/Bulk/Rahul /321/amset321/100/mesh_27x23x9.h5 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ END ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Timing and memory usage: - interpolation time: 0.8179 s - dos time: 3.1233 s - scattering time: 367.5621 s - transport time: 4.7657 s - writing time: 0.0470 s - total time: 376.4080 s - max memory: 430.8 MB amset exiting on 18 Feb 2023 at 01:42