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3mo

MAE Testing III

gen_1 FeCo - relaxed

.cif file

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -124.3761 eV; energy change = -0.0025 eV; symmetry: Cmm2 → Cmm2

3mo

GaFe6Co (P4/mmm) - relaxed

.cif file

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -61.3190 eV; energy change = -0.0060 eV; symmetry: P4/mmm → P4/mmm

3mo
json
{
  "method": "total_energy",
  "total_energies": {
    "001": -26699.00148531884,
    "100": -26699.00129209915,
    "010": -26699.00129185108
  },
  "easy_axis": "001",
  "hard_axis": "010",
  "mae_ev": 0.0001934677602548618,
  "mae_mev_per_atom": 0.024183470031857723,
  "mae_mj_per_m3": 0.33012532596570626,
  "n_atoms": 8,
  "volume_angstrom3": 93.89450021924502,
  "calculation_time_seconds": 2823.250228404999,
  "calculation_id": "e4c7c324-5aae-410b-a23c-f285eb67cb5c",
  "status": "success",
  "input_parameters": {
    "calculation_id": "e4c7c324-5aae-410b-a23c-f285eb67cb5c",
    "method": "total_energy",
    "ecutwfc": 65.0,
    "kspacing": 0.3,
    "scf_thr": 1e-07,
    "scf_nmax": 100,
    "smearing_sigma": 0.015,
    "pp_dir": "/data/data/pp/nc-fr-04_pbe_standard",
    "basis_dir": "/data/data/orb"
  }
}
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