element(s): ['Co', 'V'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7222'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'V'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.7222, 0, 0], [0, 3.7222, 0], [0, 0, 3.7222]] ========================================= Step Time Energy fmax BFGS: 0 15:00:33 -50.651597 1.975304 BFGS: 1 15:00:33 -50.720124 0.300944 BFGS: 2 15:00:33 -50.721919 0.018777 BFGS: 3 15:00:33 -50.721926 0.000196 BFGS: 4 15:00:33 -50.721926 0.000000 BFGS: 5 15:00:33 -50.721926 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.970400597009026e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'V'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.96541306e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.96541306e-17] [0.00000000e+00 5.96541306e-17 5.96541306e-17]] cellpar = Cell([[3.744758512845991, -1.595192340158864e-33, -7.115405806078082e-33], [-1.1790026031490592e-32, 3.744758512845991, -6.292212673560314e-19], [7.41104691370358e-33, -6.292212673560575e-19, 3.744758512845991]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [5.97040060e-14 5.97040060e-14 5.97040060e-14 1.07545847e-30 2.34391338e-33 4.17016584e-50] energy per atom = -12.680481396328458 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0