From the NovoMag database.
Testing because of high error in MAE calculation between NovoMag theoretical and experimental.
NovoMag theoretical MAE: 2.68 MJ/m3
Experimental MAE: 6.05 MJ/m3
Retesting with smaller kspacing did not help this one. Actually reduced from 1.34 to 1.0 MJ/m3.
Likely a single-zeta orbital issue, not a convergence issue.
NovoMag theoretical MAE: 2.68 MJ/m3
Experimental MAE: 6.05 MJ/m3
Our calculations: 1.34 MJ/m3
Pretty far off. Could it be from Y and single-zeta not properly accounting for all the relevant electrons?
{ "kmesh": [ 10, 10, 10 ], "mae_ev": 0.0006903890219211867, "method": "tb2j", "status": "success", "n_atoms": 6, "easy_axis": "001", "hard_axis": "010", "tb2j_scf_dir": "/data/calculations/60b90699-2224-4252-bfe0-e26265f476ec/tb2j_scf_soc0", "mae_mj_per_m3": 1.337234376510604, "tb2j_energies": { "100": -0.03505247183137988, "001": -0.03574285387508163, "010": -0.035052464853160444 }, "tb2j_nscf_dir": "/data/calculations/60b90699-2224-4252-bfe0-e26265f476ec/tb2j_nscf_soc1", "calculation_id": "60b90699-2224-4252-bfe0-e26265f476ec", "input_parameters": { "method": "tb2j", "pp_dir": "/data/data/orbitals/Dojo-NC-FR/Pseudopotential", "ecutwfc": 65, "scf_thr": 0.000001, "kspacing": 0.16, "scf_nmax": 100, "basis_dir": "/data/data/orbitals/Dojo-NC-FR", "calculation_id": "60b90699-2224-4252-bfe0-e26265f476ec", "smearing_sigma": 0.05, "smearing_method": "mp" }, "mae_mev_per_atom": 0.11506483698686444, "volume_angstrom3": 82.71737391156333, "magnetic_hardness_kappa": 1.324440917303415, "calculation_time_seconds": 590.7117457389832, "total_magnetic_moment_uB": 6.94697, "saturation_magnetization_A_per_m": 778872.275090588 }