element(s): ['Co', 'V'] AFLOW prototype label: AB_cP2_221_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.961'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[2.961, 0, 0], [0, 2.961, 0], [0, 0, 2.961]] ========================================= Step Time Energy fmax BFGS: 0 12:27:34 -30.577045 23.357785 BFGS: 1 12:27:34 -32.761005 7.095798 BFGS: 2 12:27:34 -33.054920 2.064101 BFGS: 3 12:27:34 -33.086216 0.293456 BFGS: 4 12:27:34 -33.086900 0.015037 BFGS: 5 12:27:34 -33.086902 0.000118 BFGS: 6 12:27:35 -33.086902 0.000000 BFGS: 7 12:27:35 -33.086902 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.583889132813397e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.0828910153558375, 6.827614410172922e-33, -5.421775282060515e-33], [-4.6502005928515555e-34, 3.0828910153558375, -9.163137623256272e-19], [3.7426339837074578e-34, -9.163137623256278e-19, 3.0828910153558375]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-9.58388913e-15 -9.58388913e-15 -9.58388913e-15 -1.37472506e-31 1.72919054e-33 2.79593568e-49] energy per atom = -16.54345109548792 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0