element(s): ['V'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0482'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['V'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.0482, 0, 0], [0, 3.0482, 0], [0, 0, 3.0482]] ========================================= Step Time Energy fmax BFGS: 0 17:15:48 -13.939760 132.665350 BFGS: 1 17:15:48 -29.425082 77.509236 BFGS: 2 17:15:48 -38.132718 41.136443 BFGS: 3 17:15:48 -42.394644 17.401675 BFGS: 4 17:15:48 -43.628185 5.688704 BFGS: 5 17:15:48 -43.809425 1.221098 BFGS: 6 17:15:48 -43.819184 0.124220 BFGS: 7 17:15:48 -43.819289 0.003158 BFGS: 8 17:15:48 -43.819289 0.000008 BFGS: 9 17:15:48 -43.819289 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.357242768315223e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['V', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.3681003947723056, 2.7253368735825746e-32, 1.2232585626167179e-34], [1.6607981442601336e-32, 3.3681003947723056, -9.512844271941827e-18], [-6.0396987426172404e-34, -9.512844271941834e-18, 3.3681003947723056]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.35724277e-11 -3.35724277e-11 -3.35724277e-11 -1.15948423e-28 -2.53528734e-33 2.46330538e-51] energy per atom = -21.90964451617135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0