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 19:02:58 -69.924691 10.745198 BFGS: 1 19:02:59 -71.531156 10.666225 BFGS: 2 19:02:59 -73.128567 10.605734 BFGS: 3 19:02:59 -74.706148 10.418082 BFGS: 4 19:02:59 -76.250594 10.162434 BFGS: 5 19:02:59 -77.751005 9.829281 BFGS: 6 19:02:59 -79.194970 9.407931 BFGS: 7 19:02:59 -80.568376 8.886357 BFGS: 8 19:02:59 -81.855245 8.281555 BFGS: 9 19:02:59 -83.041978 7.518701 BFGS: 10 19:02:59 -84.103559 6.609837 BFGS: 11 19:02:59 -85.016670 5.535705 BFGS: 12 19:02:59 -85.754928 4.274634 BFGS: 13 19:02:59 -86.288498 2.802231 BFGS: 14 19:02:59 -86.585608 1.108017 BFGS: 15 19:02:59 -86.633365 0.154363 BFGS: 16 19:02:59 -86.634250 0.006499 BFGS: 17 19:02:59 -86.634251 0.000036 BFGS: 18 19:02:59 -86.634251 0.000000 Minimization converged after 18 steps. Maximum force component: 9.031495991006039e-30 eV/Angstrom Maximum stress component: 6.053952775364975e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.07855201e-37 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.13243081e-34] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[4.660525567677454, 7.025492437839404e-33, 9.281933033598966e-33], [1.6706706590598695e-33, 4.660525567677454, -2.977551961208516e-18], [-6.819244418737782e-33, -2.9775519612084955e-18, 4.660525567677454]]) forces = [[ 1.53187767e-31 7.65938837e-32 3.06375535e-31] [-5.58113508e-64 -3.06375535e-31 3.06375535e-31] [ 2.29781651e-31 3.82969419e-32 1.53187767e-31] [ 2.10633180e-31 -1.53187767e-31 3.06375535e-31] [-3.06375535e-31 4.59563302e-30 8.31043638e-30] [ 2.10274146e-30 -4.97860244e-30 9.03149599e-30] [ 1.34039296e-30 6.58707400e-30 -3.37013088e-30] [ 9.19126605e-31 -4.78711773e-30 -4.59563302e-30]] stress = [-6.05395278e-10 -6.05395278e-10 -6.05395278e-10 -4.91666971e-26 -3.02656077e-33 -3.04409300e-49] energy per atom = -10.829281395825431 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0