/$$$$$$ /$$ /$$ /$$$$$$ /$$$$$$$$ /$$$$$$$$ /$$__ $$| $$$ /$$$ /$$__ $$| $$_____/|__ $$__/ | $$ \ $$| $$$$ /$$$$| $$ \__/| $$ | $$ | $$$$$$$$| $$ $$/$$ $$| $$$$$$ | $$$$$ | $$ | $$__ $$| $$ $$$| $$ \____ $$| $$__/ | $$ | $$ | $$| $$\ $ | $$ /$$ \ $$| $$ | $$ | $$ | $$| $$ \/ | $$| $$$$$$/| $$$$$$$$ | $$ |__/ |__/|__/ |__/ \______/ |________/ |__/ 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 Apr 2024 at 10:15 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SETTINGS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Run parameters: - scattering_type: auto - doping: [-1.e+17] - temperatures: [ 50 100 150 200 300 400 500 600 700 800 900 1000] - bandgap: 2.41 - soc: False - zero_weighted_kpoints: prefer - interpolation_factor: 40 - wavefunction_coefficients: wavefunction.h5 - use_projections: False - unity_overlap: False - free_carrier_screening: False - high_frequency_dielectric: [[ 4.00 0.00 0.00] [ 0.00 4.00 0.00] [ 0.00 0.00 4.00]] - static_dielectric: [[ 10.54 0.00 0.00] [ 0.00 10.54 0.00] [ 0.00 0.00 10.54]] - elastic_constant: [[ 28.0 19.8 19.8 0.0 0.0 0.0] [ 19.8 28.0 19.8 0.0 0.0 -0.0] [ 19.8 19.8 28.0 -0.0 -0.0 -0.0] [ 0.0 0.0 -0.0 10.1 -0.0 0.0] [ 0.0 0.0 -0.0 -0.0 10.1 0.0] [ 0.0 -0.0 -0.0 0.0 0.0 10.1]] - deformation_potential: deformation.h5 - defect_charge: 1 - compensation_factor: 2 - pop_frequency: 0.24 - 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: Cs2AgAlBr6 - # sites: 40 - space group: Fm3-m Lattice: - a, b, c [angstrom]: 10.94, 10.94, 10.94 - a, b, y [deg]: 90, 90, 90 ~~~~~~~~~~~~~~~~~~~~~~~~~~ BAND STRUCTURE ~~~~~~~~~~~~~~~~~~~~~~~~~ Input band structure information: - # bands: 180 - # k-points: 35 - Fermi level: 0.202 eV - spin polarized: False - metallic: False Band gap: - direct band gap: 1.203 eV - direct k-point: [0.00, 0.00, 0.00] Valence band maximum: - energy: 0.159 eV - k-point: [0.00, 0.00, 0.00] - band indices: 146, 147, 148 Conduction band minimum: - energy: 1.362 eV - k-point: [0.00, 0.00, 0.00] - band indices: 149 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~ Getting band interpolation coefficients - time: 2.3164 s Interpolation parameters: - k-point mesh: 51x51x51 - energy cutoff: 1.5 eV Interpolating spin-up bands 102-150 - time: 5.8003 s bandgap set to 2.410 eV, applying scissor of 1.208 eV Generating tetrahedron mesh vertices ERROR: amset exiting on 25 Apr 2024 at 10:16 Traceback (most recent call last): File "/data/home/sa21/miniconda3/bin/amset", line 8, in sys.exit(cli()) ^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/click/core.py", line 1157, in __call__ return self.main(*args, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/click/core.py", line 1078, in main rv = self.invoke(ctx) ^^^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/click/core.py", line 1688, in invoke return _process_result(sub_ctx.command.invoke(sub_ctx)) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/click/core.py", line 1434, in invoke return ctx.invoke(self.callback, **ctx.params) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/click/core.py", line 783, in invoke return __callback(*args, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/amset/tools/run.py", line 139, in run runner.run() File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/amset/core/run.py", line 65, in run mem_usage, (amset_data, usage_stats) = memory_usage( ^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/memory_profiler.py", line 379, in memory_usage returned = f(*args, **kw) ^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/amset/core/run.py", line 114, in _run_wrapper amset_data, interpolation_time = self._do_interpolation() ^^^^^^^^^^^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/amset/core/run.py", line 204, in _do_interpolation amset_data = interpolater.get_amset_data( ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/amset/interpolation/bandstructure.py", line 246, in get_amset_data ) = get_kpoints_tetrahedral( ^^^^^^^^^^^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/amset/electronic_structure/kpoints.py", line 122, in get_kpoints_tetrahedral grid_mapping, grid_address = spglib.get_ir_reciprocal_mesh( ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/spglib/spglib.py", line 1569, in get_ir_reciprocal_mesh lattice, positions, numbers, _ = _expand_cell(cell) ^^^^^^^^^^^^^^^^^^ File "/data/home/sa21/miniconda3/lib/python3.11/site- packages/spglib/spglib.py", line 1999, in _expand_cell lattice = np.array(np.transpose(cell[0]), dtype="double", order="C") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ TypeError: float() argument must be a string or a real number, not 'Atom'