element:
Mo
lattice type:
diamond
modelname:
EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -35.417191
         Iterations: 33
         Function evaluations: 67
{'lattice_constant': 6.289525575935841, 'cohesive_energy': 4.42714887748894, 'element': 'Mo', 'species': 'Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', 'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.5 0.5 0.0] [0.75 0.75 0.25] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.0 0.5 0.5] [0.25 0.75 0.75]]', 'iterations': 33, 'func_calls': 67, 'warnflag': 0, 'repeat': 0}
 Potential info: Mo potential
 Atomic number:           42
 Potential info: Mo potential
 Atomic number:           42
 Potential info: Mo potential
 Atomic number:           42
 Potential info: Mo potential
 Atomic number:           42
 Potential info: Mo potential
 Atomic number:           42
 Potential info: Mo potential
 Atomic number:           42
 Potential info: Mo potential
 Atomic number:           42
 Potential info: Mo potential
 Atomic number:           42