Latest MAE testing with the new and improved first-principles DFT calculator running the total energy difference method.
Crystal structure for Fe4Co4N2 | Space group: 6 (resolved from structure) | Generated from scratch using crystal structure prediction | Number of atoms: 10 | Generated: 2025-09-19 12:59:04
{ "method": "total_energy", "total_energies": { "001": -30850.65760575635, "100": -30850.65762960287, "010": -30850.65670805418 }, "easy_axis": "100", "hard_axis": "010", "mae_ev": 0.0009215486898028757, "mae_mev_per_atom": 0.09215486898028757, "mae_mj_per_m3": 1.4520699748831922, "n_atoms": 10, "volume_angstrom3": 101.6813103662069, "calculation_time_seconds": 5659.625307559967, "calculation_id": "ec64eec3-1563-4266-8bfd-4abbbebd7270", "status": "success", "input_parameters": { "calculation_id": "ec64eec3-1563-4266-8bfd-4abbbebd7270", "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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MAE Testing IV describes the latest run using a new first-principles DFT calculator to measure magnetocrystalline anisotropy energy via the total energy difference method. More results will follow.