From NovoMag database.
Testing against our MAE calculator.
Experimental MAE: 1.7 MJ/m3
NovoMag theoretical: 1.53 MJ/m3
Experimental MAE: 1.7 MJ/m3
NovoMag theoretical: 1.53 MJ/m3
Our calculator: 0.688 MJ/m3
Undershot by a good amount.
{ "kmesh": [ 15, 15, 12 ], "mae_ev": 0.00011405743330751951, "method": "tb2j", "status": "success", "n_atoms": 2, "easy_axis": "001", "hard_axis": "100", "tb2j_scf_dir": "/data/calculations/6f224ebd-aace-42a9-bee2-9af739c33c98/tb2j_scf_soc0", "mae_mj_per_m3": 0.6888776154956671, "tb2j_energies": { "100": -0.0030351673089809798, "001": -0.0031492247422884993, "010": -0.00303516730898099 }, "tb2j_nscf_dir": "/data/calculations/6f224ebd-aace-42a9-bee2-9af739c33c98/tb2j_nscf_soc1", "calculation_id": "6f224ebd-aace-42a9-bee2-9af739c33c98", "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": "6f224ebd-aace-42a9-bee2-9af739c33c98", "smearing_sigma": 0.05, "smearing_method": "mp" }, "mae_mev_per_atom": 0.057028716653759755, "volume_angstrom3": 26.52723074008353, "magnetic_hardness_kappa": 0.8117762787440457, "calculation_time_seconds": 420.0654020309448, "total_magnetic_moment_uB": 2.60888, "saturation_magnetization_A_per_m": 912073.3117681823 }
Rerunning with decreased kspacing, like we did with Co.
0.16 -> 0.12
15x15x12 -> 20x20x15
Great success! 1.891 MJ/m3
{ "kmesh": [ 20, 20, 15 ], "mae_ev": 0.0003132299686788736, "method": "tb2j", "status": "success", "n_atoms": 2, "easy_axis": "001", "hard_axis": "100", "tb2j_scf_dir": "/data/calculations/3f5a6a07-4783-4f6e-b7ef-e2b9d9424064/tb2j_scf_soc0", "mae_mj_per_m3": 1.8918285960680066, "tb2j_energies": { "100": -0.002806901571080553, "001": -0.0031201315397594268, "010": -0.002806901571084046 }, "tb2j_nscf_dir": "/data/calculations/3f5a6a07-4783-4f6e-b7ef-e2b9d9424064/tb2j_nscf_soc1", "calculation_id": "3f5a6a07-4783-4f6e-b7ef-e2b9d9424064", "input_parameters": { "method": "tb2j", "pp_dir": "/data/data/orbitals/Dojo-NC-FR/Pseudopotential", "ecutwfc": 65, "scf_thr": 0.000001, "kspacing": 0.12, "scf_nmax": 100, "basis_dir": "/data/data/orbitals/Dojo-NC-FR", "calculation_id": "3f5a6a07-4783-4f6e-b7ef-e2b9d9424064", "smearing_sigma": 0.05, "smearing_method": "mp" }, "mae_mev_per_atom": 0.1566149843394368, "volume_angstrom3": 26.52723074008353, "magnetic_hardness_kappa": 1.3448578658127253, "calculation_time_seconds": 902.0606141090393, "total_magnetic_moment_uB": 2.60966, "saturation_magnetization_A_per_m": 912346.0024182617 }