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precompilation_task.json
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{
"periodic_system": {
"bounding_box": [
[
0.0,
5.1315509220433,
5.1315509220433
],
[
5.1315509220433,
0.0,
5.1315509220433
],
[
5.1315509220433,
5.1315509220433,
0.0
]
],
"atoms": [
{
"symbol": "Si",
"position": [
1.282887730510825,
1.282887730510825,
1.282887730510825
]
},
{
"symbol": "Si",
"position": [
-1.282887730510825,
-1.282887730510825,
-1.282887730510825
]
}
]
},
"pseudopotentials": {
"Si": "hgh/lda/si-q4"
},
"model_kwargs": {
"functionals": [
":lda_x",
":lda_c_pw"
],
"temperature": 0.001,
"smearing": {
"$symbol": "Smearing.Gaussian"
}
},
"basis_kwargs": {
"kgrid": [
2,
2,
2
],
"Ecut": 10
},
"scf_parameters": {
"tol": 1.0e-8,
"damping": null,
"mixing": null
},
"scf": {
"$function": "self_consistent_field",
"checkpointfile": "scfres.jld2",
"save_ψ": true,
"$kwargs": {
"mixing": {
"$symbol": "KerkerDosMixing"
},
"nbandsalg": {
"$symbol": "AdaptiveBands",
"$args": ["$model"],
"$kwargs": {
"n_bands_converge": 8
}
},
"is_converged": {
"$symbol": "ScfConvergenceEnergy",
"$args": 1.0e-4
}
}
},
"postscf": [
]
}