element(s): ['Mg', 'Zn'] AFLOW prototype label: A2B11_cP39_200_f_begik Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4478', '0.22975038', '0.30174117', '0.162039', '0.21801342', '0.23768174', '0.34199675'] model name: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.30174117 0. 0.5 ] [0.5 0.5 0.5 ] [0.22975038 0. 0. ] [0.162039 0.5 0. ] [0.21801342 0.21801342 0.21801342] [0.5 0.23768174 0.34199675]] spacegroup = 200 cell = [[8.4478, 0, 0], [0, 8.4478, 0], [0, 0, 8.4478]] ========================================= Step Time Energy fmax BFGS: 0 11:10:14 -49.828586 1.1254 BFGS: 1 11:10:14 -50.174768 0.9474 BFGS: 2 11:10:14 -50.718966 0.6582 BFGS: 3 11:10:15 -50.863067 0.6247 BFGS: 4 11:10:15 -51.030387 0.5831 BFGS: 5 11:10:15 -51.169687 0.5442 BFGS: 6 11:10:15 -51.268759 0.5090 BFGS: 7 11:10:15 -51.320719 0.4862 BFGS: 8 11:10:16 -51.371045 0.4563 BFGS: 9 11:10:16 -51.418715 0.4180 BFGS: 10 11:10:16 -51.466205 0.3768 BFGS: 11 11:10:16 -51.513094 0.3367 BFGS: 12 11:10:16 -51.559494 0.3526 BFGS: 13 11:10:16 -51.604600 0.3521 BFGS: 14 11:10:17 -51.647506 0.3373 BFGS: 15 11:10:17 -51.687328 0.3116 BFGS: 16 11:10:17 -51.723236 0.2772 BFGS: 17 11:10:17 -51.754468 0.2356 BFGS: 18 11:10:18 -51.780328 0.1876 BFGS: 19 11:10:18 -51.800167 0.1336 BFGS: 20 11:10:18 -51.813340 0.0942 BFGS: 21 11:10:18 -51.818937 0.0684 BFGS: 22 11:10:19 -51.820076 0.0603 BFGS: 23 11:10:19 -51.822084 0.0288 BFGS: 24 11:10:19 -51.822573 0.0252 BFGS: 25 11:10:20 -51.822826 0.0150 BFGS: 26 11:10:20 -51.822950 0.0082 BFGS: 27 11:10:20 -51.823017 0.0075 BFGS: 28 11:10:20 -51.823037 0.0057 BFGS: 29 11:10:21 -51.823049 0.0034 BFGS: 30 11:10:21 -51.823057 0.0018 BFGS: 31 11:10:21 -51.823060 0.0017 BFGS: 32 11:10:22 -51.823061 0.0011 BFGS: 33 11:10:22 -51.823061 0.0007 BFGS: 34 11:10:22 -51.823062 0.0003 BFGS: 35 11:10:22 -51.823062 0.0001 BFGS: 36 11:10:23 -51.823062 0.0000 BFGS: 37 11:10:23 -51.823062 0.0000 BFGS: 38 11:10:23 -51.823062 0.0000 BFGS: 39 11:10:24 -51.823062 0.0000 BFGS: 40 11:10:24 -51.823062 0.0000 BFGS: 41 11:10:25 -51.823062 0.0000 BFGS: 42 11:10:25 -51.823062 0.0000 Minimization converged after 42 steps. Maximum force component: 7.865208234341647e-09 eV/Angstrom Maximum stress component: 1.0658768788022467e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.90247391e-01 0.00000000e+00 5.00000000e-01] [7.09752609e-01 4.61618200e-35 5.00000000e-01] [5.00000000e-01 2.90247391e-01 0.00000000e+00] [5.00000000e-01 7.09752609e-01 4.84256032e-35] [0.00000000e+00 5.00000000e-01 2.90247391e-01] [5.09522120e-35 5.00000000e-01 7.09752609e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.32956859e-01 1.85823001e-36 0.00000000e+00] [7.67043141e-01 0.00000000e+00 1.28281271e-35] [2.84829107e-37 2.32956859e-01 2.29120226e-36] [1.45307509e-35 7.67043141e-01 0.00000000e+00] [3.10602966e-36 0.00000000e+00 2.32956859e-01] [0.00000000e+00 1.48504294e-35 7.67043141e-01] [1.82565536e-01 5.00000000e-01 0.00000000e+00] [8.17434464e-01 5.00000000e-01 3.16519049e-37] [0.00000000e+00 1.82565536e-01 5.00000000e-01] [0.00000000e+00 8.17434464e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.82565536e-01] [5.00000000e-01 2.36235155e-38 8.17434464e-01] [2.20287549e-01 2.20287549e-01 2.20287549e-01] [7.79712451e-01 7.79712451e-01 2.20287549e-01] [7.79712451e-01 2.20287549e-01 7.79712451e-01] [2.20287549e-01 7.79712451e-01 7.79712451e-01] [7.79712451e-01 7.79712451e-01 7.79712451e-01] [2.20287549e-01 2.20287549e-01 7.79712451e-01] [2.20287549e-01 7.79712451e-01 2.20287549e-01] [7.79712451e-01 2.20287549e-01 2.20287549e-01] [5.00000000e-01 2.44685741e-01 3.45499947e-01] [5.00000000e-01 7.55314259e-01 3.45499947e-01] [5.00000000e-01 2.44685741e-01 6.54500053e-01] [5.00000000e-01 7.55314259e-01 6.54500053e-01] [3.45499947e-01 5.00000000e-01 2.44685741e-01] [3.45499947e-01 5.00000000e-01 7.55314259e-01] [6.54500053e-01 5.00000000e-01 2.44685741e-01] [6.54500053e-01 5.00000000e-01 7.55314259e-01] [2.44685741e-01 3.45499947e-01 5.00000000e-01] [7.55314259e-01 3.45499947e-01 5.00000000e-01] [2.44685741e-01 6.54500053e-01 5.00000000e-01] [7.55314259e-01 6.54500053e-01 5.00000000e-01]] cellpar = Cell([[8.646826113440712, 2.2484979130207086e-36, 0.0], [3.393219820317511e-36, 8.646826113440712, 0.0], [0.0, 0.0, 8.646826113440712]]) forces = [[-2.63695450e-09 -6.85706711e-46 0.00000000e+00] [ 2.63695450e-09 6.85706711e-46 0.00000000e+00] [-1.03480354e-45 -2.63695450e-09 0.00000000e+00] [ 1.03480354e-45 2.63695450e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -2.63695450e-09] [ 0.00000000e+00 0.00000000e+00 2.63695450e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.76527775e-09 1.75922503e-45 0.00000000e+00] [-6.76527775e-09 -1.75922503e-45 0.00000000e+00] [ 2.65485558e-45 6.76527775e-09 0.00000000e+00] [-2.65485558e-45 -6.76527775e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 6.76527775e-09] [ 0.00000000e+00 0.00000000e+00 -6.76527775e-09] [-7.66962342e-09 -1.99438870e-45 0.00000000e+00] [ 7.66962342e-09 1.99438870e-45 0.00000000e+00] [-3.00974229e-45 -7.66962342e-09 0.00000000e+00] [ 3.00974229e-45 7.66962342e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -7.66962342e-09] [-3.55267868e-32 -9.23829218e-69 7.66962342e-09] [-5.01007665e-09 -5.01007665e-09 -5.01007665e-09] [ 5.01007665e-09 5.01007665e-09 -5.01007665e-09] [ 5.01007665e-09 -5.01007665e-09 5.01007665e-09] [-5.01007665e-09 5.01007665e-09 5.01007665e-09] [ 5.01007665e-09 5.01007665e-09 5.01007665e-09] [-5.01007665e-09 -5.01007665e-09 5.01007665e-09] [-5.01007665e-09 5.01007665e-09 -5.01007665e-09] [ 5.01007665e-09 -5.01007665e-09 -5.01007665e-09] [-3.08649441e-45 -7.86520823e-09 -3.02382077e-09] [ 3.08649441e-45 7.86520823e-09 -3.02382077e-09] [-3.08649441e-45 -7.86520823e-09 3.02382077e-09] [ 3.08649441e-45 7.86520823e-09 3.02382077e-09] [-3.02382077e-09 -7.86306397e-46 -7.86520823e-09] [-3.02382077e-09 -7.86306397e-46 7.86520823e-09] [ 3.02382077e-09 7.86306397e-46 -7.86520823e-09] [ 3.02382077e-09 7.86306397e-46 7.86520823e-09] [-7.86520823e-09 -3.02382077e-09 0.00000000e+00] [ 7.86520823e-09 -3.02382077e-09 0.00000000e+00] [-7.86520823e-09 3.02382077e-09 0.00000000e+00] [ 7.86520823e-09 3.02382077e-09 0.00000000e+00]] stress = [-1.06587688e-10 -1.06587688e-10 -1.06587688e-10 0.00000000e+00 0.00000000e+00 3.51529736e-63] energy per atom = -1.3287964626680688 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0