/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ v0.4.11 A. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson, A. Jain, in prep. amset starting on 01 Oct 2021 at 10:46 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Run parameters: - scattering_type: auto - doping: [-1.e+10 -1.e+11 -1.e+12 -1.e+13 -1.e+14 -1.e+15 -1.e+16 -1.e+17 -1.e+18 -1.e+19 -1.e+20] - temperatures: [300] - scissor: 1.42 - soc: False - zero_weighted_kpoints: prefer - interpolation_factor: 50 - wavefunction_coefficients: wavefunction.h5 - use_projections: False - free_carrier_screening: False - high_frequency_dielectric: [[ 5.83 0.00 0.00] [ 0.00 5.83 0.00] [ 0.00 0.00 5.83]] - static_dielectric: [[ 5.83 0.00 0.00] [ 0.00 5.83 0.00] [ 0.00 0.00 5.83]] - elastic_constant: [[1051.0 126.0 126.0 0.0 0.0 -0.0] [ 126.0 1051.0 126.0 -0.0 -0.0 0.0] [ 126.0 126.0 1051.0 -0.0 0.0 -0.0] [ 0.0 -0.0 -0.0 561.0 0.0 -0.0] [ 0.0 -0.0 0.0 0.0 561.0 0.0] [ -0.0 0.0 -0.0 -0.0 0.0 561.0]] - deformation_potential: deformation.h5 - defect_charge: 1 - compensation_factor: 2 - 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: True - file_format: json - write_input: False - write_mesh: True - print_log: True - write_log: True ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Structure information: - formula: C - # sites: 2 - space group: Fd3-m Lattice: - a, b, c [angstrom]: 2.53, 2.53, 2.53 - a, b, y [deg]: 60, 60, 60 ~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~ Input band structure information: - # bands: 20 - # k-points: 120 - Fermi level: 9.902 eV - spin polarized: False - metallic: False Band gap: - indirect band gap: 4.116 eV - direct band gap: 5.573 eV - direct k-point: [0.00, 0.00, 0.00] Valence band maximum: - energy: 9.677 eV - k-point: [0.00, 0.00, 0.00] - band indices: 2, 3, 4 Conduction band minimum: - energy: 13.792 eV - k-point: [0.37, 0.00, 0.37] - band indices: 5 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~ Getting band interpolation coefficients - time: 6.3275 s Interpolation parameters: - k-point mesh: 89x89x89 - energy cutoff: 1.5 eV Interpolating spin-up bands 2-7 - time: 1.6763 s Generating tetrahedron mesh vertices - time: 5.1455 s Initializing tetrahedron band structure - time: 3.7225 s Initializing momentum relaxation time factor calculator Initializing wavefunction overlap calculator Desymmetrizing k-point mesh - Found initial mesh: 30.000 x 30.000 x 30.000 - Integer mesh: 30 x 30 x 30 - Using 48 symmetry operations Desymmetrizing wavefunction coefficients - time: 2.4655 s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS parameters: - emin: -4.34 eV - emax: 27.10 eV - dos weight: 2 - n points: 3144 Generating tetrahedral DOS: - time: 18.6185 s Intrinsic DOS Fermi level: 11.7351 eV DOS contains 6.000 electrons Calculated Fermi levels: conc [cm-3] temp [K] E_fermi [eV] ------------- ---------- -------------- -1.00e+10 300.0 13.9261 -1.00e+11 300.0 13.9858 -1.00e+12 300.0 14.0453 -1.00e+13 300.0 14.1049 -1.00e+14 300.0 14.1644 -1.00e+15 300.0 14.2239 -1.00e+16 300.0 14.2834 -1.00e+17 300.0 14.3430 -1.00e+18 300.0 14.4027 -1.00e+19 300.0 14.4637 -1.00e+20 300.0 14.5382 Calculated Fermi-Dirac cut-offs: - min: 14.508 eV - max: 14.778 eV ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~ Examining material properties to determine possible scattering mechanisms Scattering mechanisms to be calculated: ADP, IMP 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+10 300.0 3.34e-12 1.99e+10 -1.00e+11 300.0 3.36e-11 2.00e+11 -1.00e+12 300.0 3.36e-10 2.00e+12 -1.00e+13 300.0 3.36e-09 2.00e+13 -1.00e+14 300.0 3.36e-08 2.00e+14 -1.00e+15 300.0 3.36e-07 2.00e+15 -1.00e+16 300.0 3.36e-06 2.00e+16 -1.00e+17 300.0 3.36e-05 2.00e+17 -1.00e+18 300.0 3.34e-04 2.00e+18 -1.00e+19 300.0 3.15e-03 2.00e+19 -1.00e+20 300.0 2.07e-02 2.00e+20 Forking 48 processes to calculate scattering - time: 4.8590 s Scattering information: - # ir k-points: 16215 Calculating rates for spin-up band 1 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.9870 s Calculating rates for spin-up band 2 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.4905 s Calculating rates for spin-up band 3 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.3063 s Calculating rates for spin-up band 4 - # k-points within Fermi-Dirac cut-offs: 7338 - time: 24.5356 s Calculating rates for spin-up band 5 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.2276 s Calculating rates for spin-up band 6 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.2856 s Interpolating missing scattering rates - time: 0.1327 s Filling scattering rates [s⁻¹] outside FD cutoffs with: conc [cm-3] temp [K] ADP IMP ------------- ---------- -------- -------- -1.00e+10 300.0 1.33e+13 2.52e+08 -1.00e+11 300.0 1.33e+13 1.89e+09 -1.00e+12 300.0 1.33e+13 8.26e+09 -1.00e+13 300.0 1.33e+13 2.90e+10 -1.00e+14 300.0 1.33e+13 8.82e+10 -1.00e+15 300.0 1.33e+13 2.83e+11 -1.00e+16 300.0 1.33e+13 9.29e+11 -1.00e+17 300.0 1.33e+13 3.30e+12 -1.00e+18 300.0 1.33e+13 1.28e+13 -1.00e+19 300.0 1.33e+13 3.55e+13 -1.00e+20 300.0 1.33e+13 5.02e+13 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculating conductivity, Seebeck, and electronic thermal conductivity - time: 40.0127 s Calculating overall mobility - time: 35.2806 s Calculating individual scattering rate mobilities - time: 69.8728 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+10 300.0 1.10e-04 -2.10e+03 691.7 -1.00e+11 300.0 1.10e-03 -1.90e+03 688.9 -1.00e+12 300.0 1.09e-02 -1.70e+03 678.8 -1.00e+13 300.0 1.04e-01 -1.51e+03 651.1 -1.00e+14 300.0 9.63e-01 -1.31e+03 601.1 -1.00e+15 300.0 8.24e+00 -1.13e+03 514.6 -1.00e+16 300.0 6.35e+01 -9.48e+02 396.0 -1.00e+17 300.0 4.07e+02 -7.73e+02 254.1 -1.00e+18 300.0 1.98e+03 -5.96e+02 123.6 -1.00e+19 300.0 1.14e+04 -3.80e+02 71.0 -1.00e+20 300.0 1.20e+05 -1.62e+02 74.7 Mobility breakdown by scattering mechanism, in cm2/Vs: conc [cm-3] temp [K] ADP IMP ------------- ---------- -------- -------- -1.00e+10 300.0 6.92e+02 1.11e+07 -1.00e+11 300.0 6.92e+02 1.43e+06 -1.00e+12 300.0 6.92e+02 3.19e+05 -1.00e+13 300.0 6.92e+02 9.11e+04 -1.00e+14 300.0 6.92e+02 2.97e+04 -1.00e+15 300.0 6.92e+02 9.24e+03 -1.00e+16 300.0 6.92e+02 2.79e+03 -1.00e+17 300.0 6.92e+02 7.69e+02 -1.00e+18 300.0 6.90e+02 1.95e+02 -1.00e+19 300.0 6.69e+02 8.45e+01 -1.00e+20 300.0 5.35e+02 8.80e+01 Results written to: /home/dxl20/work/mobility3-C/amsetrun/test/diamond2-300Kp- test/transport_89x89x89.json and /home/dxl20/work/mobility3-C/amsetrun/test/diamond2-300Kp- test/mesh_89x89x89.h5 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ END ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Timing and memory usage: - interpolation time: 21.0573 s - dos time: 23.1979 s - scattering time: 35.5096 s - transport time: 145.1678 s - writing time: 0.3351 s - total time: 228.1038 s - max memory: 7427.2 MB amset exiting on 01 Oct 2021 at 10:50