/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ 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 23 Mar 2023 at 02:04 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Run parameters: - scattering_type: auto - doping: [1.00000000e+18 1.16998911e+18 1.36887451e+18 1.60156826e+18 1.87381742e+18 2.19234597e+18 2.56502091e+18 3.00104652e+18 3.51119173e+18 4.10805608e+18 4.80638086e+18 5.62341325e+18 6.57933225e+18 7.69774706e+18 9.00628020e+18 1.05372497e+19 1.23284674e+19 1.44241726e+19 1.68761248e+19 1.97448821e+19 2.31012970e+19 2.70282658e+19 3.16227766e+19 3.69983041e+19 4.32876128e+19 5.06460354e+19 5.92553098e+19 6.93280669e+19 8.11130831e+19 9.49014236e+19 1.11033632e+20 1.29908140e+20 1.51991108e+20 1.77827941e+20 2.08056754e+20 2.43424136e+20 2.84803587e+20 3.33217094e+20 3.89860370e+20 4.56132386e+20 5.33669923e+20 6.24387997e+20 7.30527154e+20 8.54708813e+20 1.00000000e+21] - temperatures: [800] - bandgap: 1.03 - 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: [[ 49.90 0.00 0.00] [ 0.00 49.90 0.00] [ 0.00 0.00 22.40]] - static_dielectric: [[ 52.20 0.00 0.00] [ 0.00 52.20 0.00] [ 0.00 0.00 25.80]] - elastic_constant: [[ 50.9 21.7 28.3 0.0 0.0 0.0] [ 21.7 50.9 28.3 0.0 0.0 0.0] [ 28.3 28.3 65.2 0.0 0.0 0.0] [ 0.0 0.0 0.0 28.9 0.0 0.0] [ 0.0 0.0 0.0 0.0 28.8 0.0] [ 0.0 0.0 0.0 0.0 0.0 28.8]] - deformation_potential: deformation.h5 - defect_charge: 1 - compensation_factor: 2 - pop_frequency: 4.4 - 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: txt - write_input: False - write_mesh: True - print_log: True - write_log: True ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Structure information: - formula: CuInTe2 - # sites: 16 - space group: I4-2d Lattice: - a, b, c [angstrom]: 6.30, 6.30, 12.65 - a, b, y [deg]: 90, 90, 90 ~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~ Input band structure information: - # bands: 64 - # k-points: 275 - Fermi level: 4.260 eV - spin polarized: False - metallic: False Band gap: - direct band gap: 0.206 eV - direct k-point: [0.03, 0.03, 0.05] Valence band maximum: - energy: 4.227 eV - k-point: [0.03, 0.03, 0.05] - band indices: 52 Conduction band minimum: - energy: 4.434 eV - k-point: [0.03, 0.03, 0.05] - band indices: 53 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~ Getting band interpolation coefficients - time: 8.2975 s Interpolation parameters: - k-point mesh: 95x95x47 - energy cutoff: 1.5 eV Interpolating spin-up bands 41-57 - time: 8.3423 s bandgap set to 1.030 eV, applying scissor of 0.939 eV Generating tetrahedron mesh vertices - time: 2.8485 s Initializing tetrahedron band structure - time: 20.1486 s Initializing momentum relaxation time factor calculator Initializing wavefunction overlap calculator Desymmetrizing k-point mesh - Found initial mesh: 20.000 x 20.000 x 10.000 - Integer mesh: 20 x 20 x 10 - Using 16 symmetry operations Desymmetrizing wavefunction coefficients - time: 18.2113 s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DOS parameters: - emin: 1.88 eV - emax: 7.56 eV - dos weight: 2 - n points: 569 Generating tetrahedral DOS: - time: 53.8234 s Intrinsic DOS Fermi level: 4.2842 eV DOS contains 24.074 electrons Calculated Fermi levels: conc [cm-3] temp [K] E_fermi [eV] ------------- ---------- -------------- 1.00e+18 800.0 4.1311 1.17e+18 800.0 4.1203 1.37e+18 800.0 4.1094 1.60e+18 800.0 4.0986 1.87e+18 800.0 4.0877 2.19e+18 800.0 4.0769 2.57e+18 800.0 4.0660 3.00e+18 800.0 4.0551 3.51e+18 800.0 4.0443 4.11e+18 800.0 4.0334 4.81e+18 800.0 4.0225 5.62e+18 800.0 4.0116 6.58e+18 800.0 4.0007 7.70e+18 800.0 3.9897 9.01e+18 800.0 3.9788 1.05e+19 800.0 3.9678 1.23e+19 800.0 3.9568 1.44e+19 800.0 3.9457 1.69e+19 800.0 3.9347 1.97e+19 800.0 3.9235 2.31e+19 800.0 3.9124 2.70e+19 800.0 3.9011 3.16e+19 800.0 3.8899 3.70e+19 800.0 3.8785 4.33e+19 800.0 3.8670 5.06e+19 800.0 3.8554 5.93e+19 800.0 3.8438 6.93e+19 800.0 3.8319 8.11e+19 800.0 3.8199 9.49e+19 800.0 3.8077 1.11e+20 800.0 3.7953 1.30e+20 800.0 3.7826 1.52e+20 800.0 3.7696 1.78e+20 800.0 3.7562 2.08e+20 800.0 3.7425 2.43e+20 800.0 3.7282 2.85e+20 800.0 3.7135 3.33e+20 800.0 3.6981 3.90e+20 800.0 3.6821 4.56e+20 800.0 3.6653 5.34e+20 800.0 3.6475 6.24e+20 800.0 3.6288 7.31e+20 800.0 3.6090 8.55e+20 800.0 3.5880 1.00e+21 800.0 3.5656 Calculated Fermi-Dirac cut-offs: - min: 2.999 eV - max: 3.746 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+18 800.0 1.69e-05 2.00e+18 1.17e+18 800.0 1.98e-05 2.34e+18 1.37e+18 800.0 2.31e-05 2.74e+18 1.60e+18 800.0 2.71e-05 3.20e+18 1.87e+18 800.0 3.16e-05 3.75e+18 2.19e+18 800.0 3.70e-05 4.38e+18 2.57e+18 800.0 4.33e-05 5.13e+18 3.00e+18 800.0 5.06e-05 6.00e+18 3.51e+18 800.0 5.92e-05 7.02e+18 4.11e+18 800.0 6.91e-05 8.22e+18 4.81e+18 800.0 8.08e-05 9.61e+18 5.62e+18 800.0 9.44e-05 1.12e+19 6.58e+18 800.0 1.10e-04 1.32e+19 7.70e+18 800.0 1.29e-04 1.54e+19 9.01e+18 800.0 1.51e-04 1.80e+19 1.05e+19 800.0 1.76e-04 2.11e+19 1.23e+19 800.0 2.05e-04 2.47e+19 1.44e+19 800.0 2.39e-04 2.88e+19 1.69e+19 800.0 2.79e-04 3.38e+19 1.97e+19 800.0 3.25e-04 3.95e+19 2.31e+19 800.0 3.78e-04 4.62e+19 2.70e+19 800.0 4.40e-04 5.41e+19 3.16e+19 800.0 5.12e-04 6.32e+19 3.70e+19 800.0 5.94e-04 7.40e+19 4.33e+19 800.0 6.89e-04 8.66e+19 5.06e+19 800.0 7.98e-04 1.01e+20 5.93e+19 800.0 9.23e-04 1.19e+20 6.93e+19 800.0 1.07e-03 1.39e+20 8.11e+19 800.0 1.23e-03 1.62e+20 9.49e+19 800.0 1.41e-03 1.90e+20 1.11e+20 800.0 1.62e-03 2.22e+20 1.30e+20 800.0 1.85e-03 2.60e+20 1.52e+20 800.0 2.12e-03 3.04e+20 1.78e+20 800.0 2.41e-03 3.56e+20 2.08e+20 800.0 2.73e-03 4.16e+20 2.43e+20 800.0 3.08e-03 4.87e+20 2.85e+20 800.0 3.47e-03 5.70e+20 3.33e+20 800.0 3.89e-03 6.66e+20 3.90e+20 800.0 4.35e-03 7.80e+20 4.56e+20 800.0 4.84e-03 9.12e+20 5.34e+20 800.0 5.38e-03 1.07e+21 6.24e+20 800.0 5.95e-03 1.25e+21 7.31e+20 800.0 6.56e-03 1.46e+21 8.55e+20 800.0 7.22e-03 1.71e+21 1.00e+21 800.0 7.93e-03 2.00e+21 Initializing POP scattering - average N_po: 3.3104 - w_po: 27.65 2pi THz - hbar.omega: 0.0182 eV Forking 1 processes to calculate scattering ERROR: amset exiting on 23 Mar 2023 at 02:12 Traceback (most recent call last): File "/public/home/liuyanhui/.conda/envs/local/bin/amset", line 10, in sys.exit(cli()) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/click/core.py", line 1128, in __call__ return self.main(*args, **kwargs) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/click/core.py", line 1053, in main rv = self.invoke(ctx) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/click/core.py", line 1659, in invoke return _process_result(sub_ctx.command.invoke(sub_ctx)) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/click/core.py", line 1395, in invoke return ctx.invoke(self.callback, **ctx.params) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/click/core.py", line 754, in invoke return __callback(*args, **kwargs) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/amset/tools/run.py", line 139, in run runner.run() File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/amset/core/run.py", line 65, in run mem_usage, (amset_data, usage_stats) = memory_usage( File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/memory_profiler.py", line 336, in memory_usage returned = f(*args, **kw) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/amset/core/run.py", line 120, in _run_wrapper amset_data, scattering_time = self._do_scattering(amset_data) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/amset/core/run.py", line 264, in _do_scattering scatter = ScatteringCalculator( File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/amset/scattering/calculate.py", line 203, in __init__ self.initialize_workers() File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/site- packages/amset/scattering/calculate.py", line 242, in initialize_workers self.in_queue = ctx.Queue() File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/mult iprocessing/context.py", line 103, in Queue return Queue(maxsize, ctx=self.get_context()) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/mult iprocessing/queues.py", line 43, in __init__ self._rlock = ctx.Lock() File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/mult iprocessing/context.py", line 68, in Lock return Lock(ctx=self.get_context()) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/mult iprocessing/synchronize.py", line 162, in __init__ SemLock.__init__(self, SEMAPHORE, 1, 1, ctx=ctx) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/mult iprocessing/synchronize.py", line 80, in __init__ register(self._semlock.name, "semaphore") File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/mult iprocessing/resource_tracker.py", line 147, in register self._send('REGISTER', name, rtype) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/mult iprocessing/resource_tracker.py", line 154, in _send self.ensure_running() File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/mult iprocessing/resource_tracker.py", line 121, in ensure_running pid = util.spawnv_passfds(exe, args, fds_to_pass) File "/public/home/liuyanhui/.conda/envs/local/lib/python3.9/mult iprocessing/util.py", line 452, in spawnv_passfds return _posixsubprocess.fork_exec( OSError: [Errno 12] Cannot allocate memory