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simonpintarelli/sirius.json

Created October 18, 2020 10:49
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sirius.json
{
"control": {
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"std_evp_solver_type": "lapack",
"gen_evp_solver_type": "lapack",
"verbosity": 1
},
"parameters": {
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"xc_functionals": [
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],
"smearing_width": 0.025,
"use_symmetry": true,
"num_mag_dims": 0,
"gk_cutoff": 5.0,
"pw_cutoff": 14.142135623730951,
"energy_tol": 1e-08,
"potential_tol": 1e-08,
"num_dft_iter": 100,
"ngridk": [
2,
2,
1
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"shiftk": [
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1,
0
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},
"iterative_solver": {
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"min_occupancy": 1e-05
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"unit_cell": {
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"atom_coordinate_units": "au",
"atom_types": [
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],
"atom_files": {
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},
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},
"mixer": {
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"type": "broyden1",
"max_history": 8
}
}
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