/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ v0.4.22 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 17 Feb 2025 at 21:59 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Run parameters: - scattering_type: ['ADP', 'PIE', 'POP'] - doping: [-1.e+06 -1.e+07 -1.e+08 -1.e+09 -1.e+10 -1.e+11 -1.e+12 -1.e+13] - temperatures: [ 100. 200. 300. 400. 500. 600. 700. 800. 900. 1000.] - scissor: 0.0 - bandgap: 2.75 - soc: False - zero_weighted_kpoints: prefer - interpolation_factor: 200 - wavefunction_coefficients: wavefunction.h5 - use_projections: False - unity_overlap: False - free_carrier_screening: False - high_frequency_dielectric: [[ 2.32 0.00 0.00] [ 0.00 2.32 0.00] [ 0.00 0.00 1.27]] - static_dielectric: [[ 6.85 0.00 0.00] [ 0.00 6.85 0.00] [ 0.00 0.00 1.29]] - elastic_constant: [[ 6.2 2.2 -0.1 0.0 0.0 0.0] [ 2.2 6.2 -0.1 0.0 -0.0 0.0] [ 0.1 0.1 0.2 0.0 0.0 0.0] [ 0.0 0.0 0.0 2.0 0.0 0.0] [ 0.0 0.0 0.0 0.0 -0.1 0.0] [ 0.0 0.0 0.0 0.0 0.0 -0.1]] - deformation_potential: deformation.h5 - piezoelectric_constant: [[ 0.0000 0.0000 0.0000 0.0141 0.0000 0.0009] [ 0.0141 -0.0141 0.0000 0.0000 0.0009 0.0000] [-0.0056 -0.0056 -0.0027 0.0000 0.0000 0.0000]] - defect_charge: 1 - compensation_factor: 2 - pop_frequency: 2.06 - 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: PbIBr - # sites: 3 - space group: P3m1 Lattice: - a, b, c [angstrom]: 4.49, 4.49, 24.49 - a, b, y [deg]: 90, 90, 120 ~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~ Input band structure information: - # bands: 20 - # k-points: 16 - Fermi level: -4.227 eV - spin polarized: False - metallic: False Band gap: - indirect band gap: 2.771 eV - direct band gap: 3.061 eV - direct k-point: [0.00, 0.00, 0.00] Valence band maximum: - energy: -4.452 eV - k-point: [0.18, 0.09, -0.00] - band indices: 14 Conduction band minimum: - energy: -1.681 eV - k-point: [0.00, 0.00, 0.00] - band indices: 15 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~ Getting band interpolation coefficients - time: 0.0867 s Interpolation parameters: - k-point mesh: 81x81x13 - energy cutoff: 1.5 eV Interpolating spin-up bands 9-17 - time: 0.4418 s bandgap set to 2.750 eV, applying scissor of -0.000 eV Generating tetrahedron mesh vertices - time: 0.4475 s Initializing tetrahedron band structure - time: 2.7904 s Initializing momentum relaxation time factor calculator Initializing wavefunction overlap calculator Desymmetrizing k-point mesh - Found initial mesh: 11.000 x 11.000 x 1.000 - Integer mesh: 11 x 11 x 1 - Using 12 symmetry operations Desymmetrizing wavefunction coefficients - time: 0.1607 s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS parameters: - emin: -7.19 eV - emax: 0.37 eV - dos weight: 2 - n points: 756 Generating tetrahedral DOS: - time: 13.3128 s Intrinsic DOS Fermi level: -3.0560 eV DOS contains 11.937 electrons Calculated Fermi levels: conc [cm-3] temp [K] E_fermi [eV] ------------- ---------- -------------- -1.00e+06 100.0 -4.1622 -1.00e+06 200.0 -3.8809 -1.00e+06 300.0 -3.5855 -1.00e+06 400.0 -3.2809 -1.00e+06 500.0 -2.9849 -1.00e+06 600.0 -2.9662 -1.00e+06 700.0 -2.9522 -1.00e+06 800.0 -2.9388 -1.00e+06 900.0 -2.9259 -1.00e+06 1000.0 -2.9137 -1.00e+07 100.0 -4.1622 -1.00e+07 200.0 -3.8809 -1.00e+07 300.0 -2.4194 -1.00e+07 400.0 -2.6772 -1.00e+07 500.0 -2.9375 -1.00e+07 600.0 -2.9657 -1.00e+07 700.0 -2.9522 -1.00e+07 800.0 -2.9388 -1.00e+07 900.0 -2.9259 -1.00e+07 1000.0 -2.9137 -1.00e+08 100.0 -4.1622 -1.00e+08 200.0 -3.8809 -1.00e+08 300.0 -2.3416 -1.00e+08 400.0 -2.5734 -1.00e+08 500.0 -2.8078 -1.00e+08 600.0 -2.9603 -1.00e+08 700.0 -2.9520 -1.00e+08 800.0 -2.9388 -1.00e+08 900.0 -2.9259 -1.00e+08 1000.0 -2.9137 -1.00e+09 100.0 -4.1622 -1.00e+09 200.0 -3.8809 -1.00e+09 300.0 -2.2809 -1.00e+09 400.0 -2.4926 -1.00e+09 500.0 -2.7067 -1.00e+09 600.0 -2.9151 -1.00e+09 700.0 -2.9508 -1.00e+09 800.0 -2.9387 -1.00e+09 900.0 -2.9259 -1.00e+09 1000.0 -2.9137 -1.00e+10 100.0 -4.1622 -1.00e+10 200.0 -3.8809 -1.00e+10 300.0 -2.2213 -1.00e+10 400.0 -2.4131 -1.00e+10 500.0 -2.6074 -1.00e+10 600.0 -2.8036 -1.00e+10 700.0 -2.9390 -1.00e+10 800.0 -2.9380 -1.00e+10 900.0 -2.9259 -1.00e+10 1000.0 -2.9136 -1.00e+11 100.0 -4.1622 -1.00e+11 200.0 -3.8809 -1.00e+11 300.0 -2.1618 -1.00e+11 400.0 -2.3337 -1.00e+11 500.0 -2.5081 -1.00e+11 600.0 -2.6846 -1.00e+11 700.0 -2.8601 -1.00e+11 800.0 -2.9312 -1.00e+11 900.0 -2.9251 -1.00e+11 1000.0 -2.9135 -1.00e+12 100.0 -4.1622 -1.00e+12 200.0 -1.9534 -1.00e+12 300.0 -2.1023 -1.00e+12 400.0 -2.2544 -1.00e+12 500.0 -2.4089 -1.00e+12 600.0 -2.5656 -1.00e+12 700.0 -2.7241 -1.00e+12 800.0 -2.8732 -1.00e+12 900.0 -2.9177 -1.00e+12 1000.0 -2.9123 -1.00e+13 100.0 -4.1622 -1.00e+13 200.0 -1.9137 -1.00e+13 300.0 -2.0427 -1.00e+13 400.0 -2.1750 -1.00e+13 500.0 -2.3097 -1.00e+13 600.0 -2.4465 -1.00e+13 700.0 -2.5852 -1.00e+13 800.0 -2.7255 -1.00e+13 900.0 -2.8544 -1.00e+13 1000.0 -2.8999 Calculated Fermi-Dirac cut-offs: - min: -4.678 eV - max: -1.184 eV ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCATTERING ~~~~~~~~~~~~~~~~~~~~~~~~~~~ Scattering mechanisms to be calculated: ADP, PIE, POP Initializing deformation potential interpolator Initializing POP scattering - average N_po: 5.0871 - w_po: 12.94 2pi THz - hbar.omega: 0.0085 eV Forking 80 processes to calculate scattering - time: 5.1749 s Scattering information: - # ir k-points: 42647 Calculating rates for spin-up band 1 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.4874 s Calculating rates for spin-up band 2 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.3680 s Calculating rates for spin-up band 3 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.3675 s Calculating rates for spin-up band 4 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.3666 s Calculating rates for spin-up band 5 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.3739 s Calculating rates for spin-up band 6 - # k-points within Fermi-Dirac cut-offs: 71280 - time: 2526.0178 s Calculating rates for spin-up band 7 - # k-points within Fermi-Dirac cut-offs: 11383 - time: 166.8254 s Calculating rates for spin-up band 8 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.2562 s Calculating rates for spin-up band 9 - # k-points within Fermi-Dirac cut-offs: 0 - time: 0.2531 s Interpolating missing scattering rates - time: 5.7104 s Filling scattering rates [s⁻¹] outside FD cutoffs with: conc [cm-3] temp [K] ADP PIE POP ------------- ---------- -------- -------- -------- -1.00e+06 100.0 1.23e+14 7.32e+11 3.66e+14 -1.00e+06 200.0 2.45e+14 1.46e+12 7.02e+14 -1.00e+06 300.0 3.68e+14 2.20e+12 1.05e+15 -1.00e+06 400.0 4.91e+14 2.93e+12 1.39e+15 -1.00e+06 500.0 6.13e+14 3.66e+12 1.74e+15 -1.00e+06 600.0 7.36e+14 4.39e+12 2.08e+15 -1.00e+06 700.0 8.59e+14 5.12e+12 2.43e+15 -1.00e+06 800.0 9.81e+14 5.85e+12 2.78e+15 -1.00e+06 900.0 1.10e+15 6.59e+12 3.12e+15 -1.00e+06 1000.0 1.23e+15 7.32e+12 3.47e+15 -1.00e+07 100.0 1.23e+14 7.32e+11 3.66e+14 -1.00e+07 200.0 2.45e+14 1.46e+12 7.02e+14 -1.00e+07 300.0 3.68e+14 2.20e+12 1.05e+15 -1.00e+07 400.0 4.91e+14 2.93e+12 1.39e+15 -1.00e+07 500.0 6.13e+14 3.66e+12 1.74e+15 -1.00e+07 600.0 7.36e+14 4.39e+12 2.08e+15 -1.00e+07 700.0 8.59e+14 5.12e+12 2.43e+15 -1.00e+07 800.0 9.81e+14 5.85e+12 2.78e+15 -1.00e+07 900.0 1.10e+15 6.59e+12 3.12e+15 -1.00e+07 1000.0 1.23e+15 7.32e+12 3.47e+15 -1.00e+08 100.0 1.23e+14 7.32e+11 3.66e+14 -1.00e+08 200.0 2.45e+14 1.46e+12 7.02e+14 -1.00e+08 300.0 3.68e+14 2.20e+12 1.05e+15 -1.00e+08 400.0 4.91e+14 2.93e+12 1.39e+15 -1.00e+08 500.0 6.13e+14 3.66e+12 1.74e+15 -1.00e+08 600.0 7.36e+14 4.39e+12 2.08e+15 -1.00e+08 700.0 8.59e+14 5.12e+12 2.43e+15 -1.00e+08 800.0 9.81e+14 5.85e+12 2.78e+15 -1.00e+08 900.0 1.10e+15 6.59e+12 3.12e+15 -1.00e+08 1000.0 1.23e+15 7.32e+12 3.47e+15 -1.00e+09 100.0 1.23e+14 7.32e+11 3.66e+14 -1.00e+09 200.0 2.45e+14 1.46e+12 7.02e+14 -1.00e+09 300.0 3.68e+14 2.20e+12 1.05e+15 -1.00e+09 400.0 4.91e+14 2.93e+12 1.39e+15 -1.00e+09 500.0 6.13e+14 3.66e+12 1.74e+15 -1.00e+09 600.0 7.36e+14 4.39e+12 2.08e+15 -1.00e+09 700.0 8.59e+14 5.12e+12 2.43e+15 -1.00e+09 800.0 9.81e+14 5.85e+12 2.78e+15 -1.00e+09 900.0 1.10e+15 6.59e+12 3.12e+15 -1.00e+09 1000.0 1.23e+15 7.32e+12 3.47e+15 -1.00e+10 100.0 1.23e+14 7.32e+11 3.66e+14 -1.00e+10 200.0 2.45e+14 1.46e+12 7.02e+14 -1.00e+10 300.0 3.68e+14 2.20e+12 1.05e+15 -1.00e+10 400.0 4.91e+14 2.93e+12 1.39e+15 -1.00e+10 500.0 6.13e+14 3.66e+12 1.74e+15 -1.00e+10 600.0 7.36e+14 4.39e+12 2.08e+15 -1.00e+10 700.0 8.59e+14 5.12e+12 2.43e+15 -1.00e+10 800.0 9.81e+14 5.85e+12 2.78e+15 -1.00e+10 900.0 1.10e+15 6.59e+12 3.12e+15 -1.00e+10 1000.0 1.23e+15 7.32e+12 3.47e+15 -1.00e+11 100.0 1.23e+14 7.32e+11 3.66e+14 -1.00e+11 200.0 2.45e+14 1.46e+12 7.02e+14 -1.00e+11 300.0 3.68e+14 2.20e+12 1.05e+15 -1.00e+11 400.0 4.91e+14 2.93e+12 1.39e+15 -1.00e+11 500.0 6.13e+14 3.66e+12 1.74e+15 -1.00e+11 600.0 7.36e+14 4.39e+12 2.08e+15 -1.00e+11 700.0 8.59e+14 5.12e+12 2.43e+15 -1.00e+11 800.0 9.81e+14 5.85e+12 2.78e+15 -1.00e+11 900.0 1.10e+15 6.59e+12 3.12e+15 -1.00e+11 1000.0 1.23e+15 7.32e+12 3.47e+15 -1.00e+12 100.0 1.23e+14 7.32e+11 3.66e+14 -1.00e+12 200.0 2.45e+14 1.46e+12 7.02e+14 -1.00e+12 300.0 3.68e+14 2.20e+12 1.05e+15 -1.00e+12 400.0 4.91e+14 2.93e+12 1.39e+15 -1.00e+12 500.0 6.13e+14 3.66e+12 1.74e+15 -1.00e+12 600.0 7.36e+14 4.39e+12 2.08e+15 -1.00e+12 700.0 8.59e+14 5.12e+12 2.43e+15 -1.00e+12 800.0 9.81e+14 5.85e+12 2.78e+15 -1.00e+12 900.0 1.10e+15 6.59e+12 3.12e+15 -1.00e+12 1000.0 1.23e+15 7.32e+12 3.47e+15 -1.00e+13 100.0 1.23e+14 7.32e+11 3.66e+14 -1.00e+13 200.0 2.45e+14 1.46e+12 7.02e+14 -1.00e+13 300.0 3.68e+14 2.20e+12 1.05e+15 -1.00e+13 400.0 4.91e+14 2.93e+12 1.39e+15 -1.00e+13 500.0 6.13e+14 3.66e+12 1.74e+15 -1.00e+13 600.0 7.36e+14 4.39e+12 2.08e+15 -1.00e+13 700.0 8.59e+14 5.12e+12 2.43e+15 -1.00e+13 800.0 9.81e+14 5.85e+12 2.78e+15 -1.00e+13 900.0 1.10e+15 6.59e+12 3.12e+15 -1.00e+13 1000.0 1.23e+15 7.32e+12 3.47e+15 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRANSPORT ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculating conductivity, Seebeck, and electronic thermal conductivity - time: 53.2270 s Calculating overall mobility - time: 28.4358 s Calculating individual scattering rate mobilities - time: 83.3320 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+06 100.0 7.30e-11 2.84e+03 17.4 -1.00e+06 200.0 3.50e-11 2.91e+03 7.6 -1.00e+06 300.0 1.70e-11 2.99e+03 5.2 -1.00e+06 400.0 9.19e-12 3.04e+03 3.9 -1.00e+06 500.0 8.58e-11 -2.37e+03 3.1 -1.00e+06 600.0 1.91e-08 -2.01e+03 2.6 -1.00e+06 700.0 8.45e-07 -1.71e+03 2.1 -1.00e+06 800.0 1.43e-05 -1.49e+03 1.8 -1.00e+06 900.0 1.27e-04 -1.31e+03 1.5 -1.00e+06 1000.0 7.20e-04 -1.17e+03 1.3 -1.00e+07 100.0 7.30e-11 2.84e+03 17.4 -1.00e+07 200.0 3.50e-11 2.91e+03 7.6 -1.00e+07 300.0 3.88e-10 -2.61e+03 5.2 -1.00e+07 400.0 2.94e-10 -2.64e+03 3.9 -1.00e+07 500.0 2.37e-10 -2.61e+03 3.1 -1.00e+07 600.0 1.93e-08 -2.02e+03 2.6 -1.00e+07 700.0 8.45e-07 -1.71e+03 2.1 -1.00e+07 800.0 1.43e-05 -1.49e+03 1.8 -1.00e+07 900.0 1.27e-04 -1.31e+03 1.5 -1.00e+07 1000.0 7.20e-04 -1.17e+03 1.3 -1.00e+08 100.0 7.30e-11 2.84e+03 17.4 -1.00e+08 200.0 3.50e-11 2.91e+03 7.6 -1.00e+08 300.0 7.90e-09 -2.35e+03 5.2 -1.00e+08 400.0 5.98e-09 -2.38e+03 3.9 -1.00e+08 500.0 4.76e-09 -2.40e+03 3.1 -1.00e+08 600.0 2.11e-08 -2.05e+03 2.6 -1.00e+08 700.0 8.46e-07 -1.71e+03 2.1 -1.00e+08 800.0 1.43e-05 -1.49e+03 1.8 -1.00e+08 900.0 1.27e-04 -1.31e+03 1.5 -1.00e+08 1000.0 7.20e-04 -1.17e+03 1.3 -1.00e+09 100.0 7.30e-11 2.84e+03 17.4 -1.00e+09 200.0 3.50e-11 2.91e+03 7.6 -1.00e+09 300.0 8.25e-08 -2.15e+03 5.2 -1.00e+09 400.0 6.25e-08 -2.18e+03 3.9 -1.00e+09 500.0 4.98e-08 -2.20e+03 3.1 -1.00e+09 600.0 4.80e-08 -2.16e+03 2.6 -1.00e+09 700.0 8.61e-07 -1.72e+03 2.1 -1.00e+09 800.0 1.43e-05 -1.49e+03 1.8 -1.00e+09 900.0 1.27e-04 -1.31e+03 1.5 -1.00e+09 1000.0 7.20e-04 -1.17e+03 1.3 -1.00e+10 100.0 7.30e-11 2.84e+03 17.4 -1.00e+10 200.0 3.50e-11 2.91e+03 7.6 -1.00e+10 300.0 8.27e-07 -1.95e+03 5.2 -1.00e+10 400.0 6.26e-07 -1.98e+03 3.9 -1.00e+10 500.0 4.99e-07 -2.00e+03 3.1 -1.00e+10 600.0 4.10e-07 -2.01e+03 2.6 -1.00e+10 700.0 1.02e-06 -1.77e+03 2.1 -1.00e+10 800.0 1.44e-05 -1.49e+03 1.8 -1.00e+10 900.0 1.27e-04 -1.31e+03 1.5 -1.00e+10 1000.0 7.20e-04 -1.17e+03 1.3 -1.00e+11 100.0 7.30e-11 2.84e+03 17.4 -1.00e+11 200.0 3.50e-11 2.91e+03 7.6 -1.00e+11 300.0 8.27e-06 -1.76e+03 5.2 -1.00e+11 400.0 6.26e-06 -1.78e+03 3.9 -1.00e+11 500.0 4.99e-06 -1.80e+03 3.1 -1.00e+11 600.0 4.09e-06 -1.81e+03 2.6 -1.00e+11 700.0 3.61e-06 -1.81e+03 2.1 -1.00e+11 800.0 1.57e-05 -1.52e+03 1.8 -1.00e+11 900.0 1.28e-04 -1.31e+03 1.5 -1.00e+11 1000.0 7.21e-04 -1.17e+03 1.3 -1.00e+12 100.0 7.30e-11 2.84e+03 17.4 -1.00e+12 200.0 1.21e-04 -1.52e+03 7.6 -1.00e+12 300.0 8.27e-05 -1.56e+03 5.2 -1.00e+12 400.0 6.26e-05 -1.58e+03 3.9 -1.00e+12 500.0 4.99e-05 -1.60e+03 3.1 -1.00e+12 600.0 4.09e-05 -1.61e+03 2.6 -1.00e+12 700.0 3.42e-05 -1.63e+03 2.1 -1.00e+12 800.0 3.45e-05 -1.59e+03 1.8 -1.00e+12 900.0 1.39e-04 -1.34e+03 1.5 -1.00e+12 1000.0 7.29e-04 -1.18e+03 1.3 -1.00e+13 100.0 7.30e-11 2.84e+03 17.4 -1.00e+13 200.0 1.21e-03 -1.32e+03 7.6 -1.00e+13 300.0 8.27e-04 -1.36e+03 5.2 -1.00e+13 400.0 6.26e-04 -1.38e+03 3.9 -1.00e+13 500.0 4.99e-04 -1.40e+03 3.1 -1.00e+13 600.0 4.09e-04 -1.42e+03 2.6 -1.00e+13 700.0 3.42e-04 -1.43e+03 2.1 -1.00e+13 800.0 2.90e-04 -1.44e+03 1.8 -1.00e+13 900.0 2.98e-04 -1.40e+03 1.5 -1.00e+13 1000.0 8.26e-04 -1.21e+03 1.3 Mobility breakdown by scattering mechanism, in cm2/Vs: conc [cm-3] temp [K] ADP PIE POP ------------- ---------- -------- -------- -------- -1.00e+06 100.0 3.09e+02 4.56e+03 1.98e+01 -1.00e+06 200.0 2.08e+02 3.82e+03 8.28e+00 -1.00e+06 300.0 1.59e+02 3.42e+03 5.63e+00 -1.00e+06 400.0 1.26e+02 3.09e+03 4.28e+00 -1.00e+06 500.0 1.01e+02 2.80e+03 3.43e+00 -1.00e+06 600.0 8.30e+01 2.54e+03 2.83e+00 -1.00e+06 700.0 6.88e+01 2.31e+03 2.38e+00 -1.00e+06 800.0 5.76e+01 2.11e+03 2.03e+00 -1.00e+06 900.0 4.85e+01 1.91e+03 1.75e+00 -1.00e+06 1000.0 4.10e+01 1.73e+03 1.51e+00 -1.00e+07 100.0 3.09e+02 4.56e+03 1.98e+01 -1.00e+07 200.0 2.08e+02 3.82e+03 8.28e+00 -1.00e+07 300.0 1.59e+02 3.42e+03 5.63e+00 -1.00e+07 400.0 1.26e+02 3.09e+03 4.28e+00 -1.00e+07 500.0 1.01e+02 2.80e+03 3.43e+00 -1.00e+07 600.0 8.30e+01 2.54e+03 2.83e+00 -1.00e+07 700.0 6.88e+01 2.31e+03 2.38e+00 -1.00e+07 800.0 5.76e+01 2.11e+03 2.03e+00 -1.00e+07 900.0 4.85e+01 1.91e+03 1.75e+00 -1.00e+07 1000.0 4.10e+01 1.73e+03 1.51e+00 -1.00e+08 100.0 3.09e+02 4.56e+03 1.98e+01 -1.00e+08 200.0 2.08e+02 3.82e+03 8.28e+00 -1.00e+08 300.0 1.59e+02 3.42e+03 5.63e+00 -1.00e+08 400.0 1.26e+02 3.09e+03 4.28e+00 -1.00e+08 500.0 1.01e+02 2.80e+03 3.43e+00 -1.00e+08 600.0 8.30e+01 2.54e+03 2.83e+00 -1.00e+08 700.0 6.88e+01 2.31e+03 2.38e+00 -1.00e+08 800.0 5.76e+01 2.11e+03 2.03e+00 -1.00e+08 900.0 4.85e+01 1.91e+03 1.75e+00 -1.00e+08 1000.0 4.10e+01 1.73e+03 1.51e+00 -1.00e+09 100.0 3.09e+02 4.56e+03 1.98e+01 -1.00e+09 200.0 2.08e+02 3.82e+03 8.28e+00 -1.00e+09 300.0 1.59e+02 3.42e+03 5.63e+00 -1.00e+09 400.0 1.26e+02 3.09e+03 4.28e+00 -1.00e+09 500.0 1.01e+02 2.80e+03 3.43e+00 -1.00e+09 600.0 8.30e+01 2.54e+03 2.83e+00 -1.00e+09 700.0 6.88e+01 2.31e+03 2.38e+00 -1.00e+09 800.0 5.76e+01 2.11e+03 2.03e+00 -1.00e+09 900.0 4.85e+01 1.91e+03 1.75e+00 -1.00e+09 1000.0 4.10e+01 1.73e+03 1.51e+00 -1.00e+10 100.0 3.09e+02 4.56e+03 1.98e+01 -1.00e+10 200.0 2.08e+02 3.82e+03 8.28e+00 -1.00e+10 300.0 1.59e+02 3.42e+03 5.63e+00 -1.00e+10 400.0 1.26e+02 3.09e+03 4.28e+00 -1.00e+10 500.0 1.01e+02 2.80e+03 3.43e+00 -1.00e+10 600.0 8.30e+01 2.54e+03 2.83e+00 -1.00e+10 700.0 6.88e+01 2.31e+03 2.38e+00 -1.00e+10 800.0 5.76e+01 2.11e+03 2.03e+00 -1.00e+10 900.0 4.85e+01 1.91e+03 1.75e+00 -1.00e+10 1000.0 4.10e+01 1.73e+03 1.51e+00 -1.00e+11 100.0 3.09e+02 4.56e+03 1.98e+01 -1.00e+11 200.0 2.08e+02 3.82e+03 8.28e+00 -1.00e+11 300.0 1.59e+02 3.42e+03 5.63e+00 -1.00e+11 400.0 1.26e+02 3.09e+03 4.28e+00 -1.00e+11 500.0 1.01e+02 2.80e+03 3.43e+00 -1.00e+11 600.0 8.30e+01 2.54e+03 2.83e+00 -1.00e+11 700.0 6.88e+01 2.31e+03 2.38e+00 -1.00e+11 800.0 5.76e+01 2.11e+03 2.03e+00 -1.00e+11 900.0 4.85e+01 1.91e+03 1.75e+00 -1.00e+11 1000.0 4.10e+01 1.73e+03 1.51e+00 -1.00e+12 100.0 3.09e+02 4.56e+03 1.98e+01 -1.00e+12 200.0 2.08e+02 3.82e+03 8.28e+00 -1.00e+12 300.0 1.59e+02 3.42e+03 5.63e+00 -1.00e+12 400.0 1.26e+02 3.09e+03 4.28e+00 -1.00e+12 500.0 1.01e+02 2.80e+03 3.43e+00 -1.00e+12 600.0 8.30e+01 2.54e+03 2.83e+00 -1.00e+12 700.0 6.88e+01 2.31e+03 2.38e+00 -1.00e+12 800.0 5.76e+01 2.11e+03 2.03e+00 -1.00e+12 900.0 4.85e+01 1.91e+03 1.75e+00 -1.00e+12 1000.0 4.10e+01 1.73e+03 1.51e+00 -1.00e+13 100.0 3.09e+02 4.56e+03 1.98e+01 -1.00e+13 200.0 2.08e+02 3.82e+03 8.28e+00 -1.00e+13 300.0 1.59e+02 3.42e+03 5.63e+00 -1.00e+13 400.0 1.26e+02 3.09e+03 4.28e+00 -1.00e+13 500.0 1.01e+02 2.80e+03 3.43e+00 -1.00e+13 600.0 8.30e+01 2.54e+03 2.83e+00 -1.00e+13 700.0 6.88e+01 2.31e+03 2.38e+00 -1.00e+13 800.0 5.76e+01 2.11e+03 2.03e+00 -1.00e+13 900.0 4.85e+01 1.91e+03 1.75e+00 -1.00e+13 1000.0 4.10e+01 1.73e+03 1.51e+00 Results written to: /home/mv27lepe/6murali/9-XPbY-jl/0-pbibr/amset- cal/y/transport_81x81x13.json and /home/mv27lepe/6murali/9-XPbY-jl/0-pbibr/amset- cal/y/mesh_81x81x13.h5 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ END ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Timing and memory usage: - interpolation time: 4.3947 s - dos time: 25.2308 s - scattering time: 2718.9401 s - transport time: 164.9958 s - writing time: 2.6431 s - total time: 2920.9906 s - max memory: 13444.4 MB amset exiting on 17 Feb 2025 at 22:48