Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -124.3761 eV; energy change = -0.0025 eV; symmetry: Cmm2 → Cmm2
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -61.3190 eV; energy change = -0.0060 eV; symmetry: P4/mmm → P4/mmm
{ "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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