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 17:36:51 -30.577045 23.357785 BFGS: 1 17:36:51 -32.761005 7.095798 BFGS: 2 17:36:51 -33.054920 2.064101 BFGS: 3 17:36:51 -33.086216 0.293456 BFGS: 4 17:36:52 -33.086900 0.015037 BFGS: 5 17:36:52 -33.086902 0.000118 BFGS: 6 17:36:52 -33.086902 0.000000 BFGS: 7 17:36:52 -33.086902 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4726956680100702e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.082891015355837, -5.7499950207451946e-33, -5.394346947540964e-33], [-1.35424032176778e-32, 3.082891015355837, -9.162026204485704e-19], [-8.234030595545371e-33, -9.162026204485679e-19, 3.082891015355837]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.47269567e-14 -1.47269567e-14 -1.47269567e-14 7.41639707e-31 1.75940304e-62 7.03802853e-63] energy per atom = -16.543451095487935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0