element(s): ['Ag', 'O'] AFLOW prototype label: AB_cF8_216_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1277'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[5.1277, 0, 0], [0, 5.1277, 0], [0, 0, 5.1277]] ========================================= Step Time Energy fmax BFGS: 0 09:31:53 -69.924691 10.7452 BFGS: 1 09:31:53 -71.531156 10.6662 BFGS: 2 09:31:53 -73.128567 10.6057 BFGS: 3 09:31:53 -74.706148 10.4181 BFGS: 4 09:31:53 -76.250594 10.1624 BFGS: 5 09:31:53 -77.751005 9.8293 BFGS: 6 09:31:53 -79.194970 9.4079 BFGS: 7 09:31:53 -80.568376 8.8864 BFGS: 8 09:31:53 -81.855245 8.2816 BFGS: 9 09:31:54 -83.041978 7.5187 BFGS: 10 09:31:54 -84.103559 6.6098 BFGS: 11 09:31:54 -85.016670 5.5357 BFGS: 12 09:31:54 -85.754928 4.2746 BFGS: 13 09:31:54 -86.288498 2.8022 BFGS: 14 09:31:54 -86.585608 1.1080 BFGS: 15 09:31:54 -86.633365 0.1544 BFGS: 16 09:31:54 -86.634250 0.0065 BFGS: 17 09:31:54 -86.634251 0.0000 BFGS: 18 09:31:54 -86.634251 0.0000 Minimization converged after 18 steps. Maximum force component: 2.2020741566886776e-30 eV/Angstrom Maximum stress component: 6.054030866222531e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ] [0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75]] cellpar = Cell([[4.660525567677452, -1.496742347164891e-33, -2.8569490644324867e-34], [9.284537097938863e-33, 4.660525567677452, 1.0047893182327118e-17], [-2.4173126215327863e-34, 1.0047893182327106e-17, 4.660525567677452]]) forces = [[-7.65938837e-32 -7.65938837e-32 -7.65938837e-32] [-7.65938837e-32 -7.65938837e-32 -7.65938837e-32] [-7.65938837e-32 -7.65938837e-32 -7.65938837e-32] [-7.65938837e-32 -7.65938837e-32 -7.65938837e-32] [-1.53187767e-31 -3.82969419e-31 2.20207416e-30] [ 8.42532721e-31 9.95720488e-31 1.28294755e-30] [-6.51048012e-31 -1.37868991e-30 7.65938837e-32] [ 1.11061131e-30 5.36157186e-31 -2.14462874e-30]] stress = [-6.05403087e-10 -6.05403087e-10 -6.05403087e-10 8.89471562e-27 2.08076053e-33 -3.39676313e-50] energy per atom = -10.829281395825424 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0