precompilation_task.json

{
    "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": [
    ]
}