fixtures/EC_unverified_dft_setup_001_20260603/input.json

{
  "fp_pp_files": [
    "H.upf",
    "C.upf",
    "Cl.upf"
  ],
  "fp_pp_path": "pp_files",
  "fp_style": "pwscf",
  "mass_map": [
    1.008,
    12.011,
    35.45
  ],
  "numb_models": 4,
  "type_map": [
    "H",
    "C",
    "Cl"
  ],
  "user_fp_params": {
    "electrons": {
      "conv_thr": 1e-08,
      "electron_maxstep": 200,
      "mixing_beta": 0.4
    },
    "system": {
      "degauss": 0.5,
      "ecutrho": 320.0,
      "ecutwfc": 80.0,
      "nspin": 1,
      "occupations": "smearing",
      "smearing": "fermi-dirac"
    }
  }
}