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simonpintarelli/sirius.json

Created October 18, 2020 11:33
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sirius.json
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"gen_evp_solver_type": "lapack",
"verbosity": 1
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"parameters": {
"electronic_structure_method": "pseudopotential",
"xc_functionals": [
"XC_GGA_X_PBE",
"XC_GGA_C_PBE"
],
"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
],
"shiftk": [
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1,
0
]
},
"iterative_solver": {
"type": "davidson",
"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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