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 13:37:26 -49.828586 1.1254 BFGS: 1 13:37:26 -50.174768 0.9474 BFGS: 2 13:37:26 -50.718966 0.6582 BFGS: 3 13:37:26 -50.863067 0.6247 BFGS: 4 13:37:26 -51.030387 0.5831 BFGS: 5 13:37:26 -51.169687 0.5442 BFGS: 6 13:37:26 -51.268759 0.5090 BFGS: 7 13:37:27 -51.320719 0.4862 BFGS: 8 13:37:27 -51.371045 0.4563 BFGS: 9 13:37:27 -51.418715 0.4180 BFGS: 10 13:37:27 -51.466205 0.3768 BFGS: 11 13:37:27 -51.513094 0.3367 BFGS: 12 13:37:27 -51.559494 0.3526 BFGS: 13 13:37:27 -51.604600 0.3521 BFGS: 14 13:37:27 -51.647506 0.3373 BFGS: 15 13:37:27 -51.687328 0.3116 BFGS: 16 13:37:27 -51.723236 0.2772 BFGS: 17 13:37:28 -51.754468 0.2356 BFGS: 18 13:37:28 -51.780328 0.1876 BFGS: 19 13:37:28 -51.800167 0.1336 BFGS: 20 13:37:28 -51.813340 0.0942 BFGS: 21 13:37:28 -51.818937 0.0684 BFGS: 22 13:37:28 -51.820076 0.0603 BFGS: 23 13:37:28 -51.822084 0.0288 BFGS: 24 13:37:28 -51.822573 0.0252 BFGS: 25 13:37:28 -51.822826 0.0150 BFGS: 26 13:37:28 -51.822950 0.0082 BFGS: 27 13:37:28 -51.823017 0.0075 BFGS: 28 13:37:28 -51.823037 0.0057 BFGS: 29 13:37:28 -51.823049 0.0034 BFGS: 30 13:37:28 -51.823057 0.0018 BFGS: 31 13:37:28 -51.823060 0.0017 BFGS: 32 13:37:28 -51.823061 0.0011 BFGS: 33 13:37:29 -51.823061 0.0007 BFGS: 34 13:37:29 -51.823062 0.0003 BFGS: 35 13:37:29 -51.823062 0.0001 BFGS: 36 13:37:29 -51.823062 0.0000 BFGS: 37 13:37:29 -51.823062 0.0000 BFGS: 38 13:37:29 -51.823062 0.0000 BFGS: 39 13:37:29 -51.823062 0.0000 BFGS: 40 13:37:29 -51.823062 0.0000 BFGS: 41 13:37:29 -51.823062 0.0000 BFGS: 42 13:37:29 -51.823062 0.0000 Minimization converged after 42 steps. Maximum force component: 7.865217121619134e-09 eV/Angstrom Maximum stress component: 1.0658765931620365e-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 3.41761446e-35 5.00000000e-01] [5.00000000e-01 2.90247391e-01 0.00000000e+00] [5.00000000e-01 7.09752609e-01 3.55609983e-35] [0.00000000e+00 5.00000000e-01 2.90247391e-01] [3.64858692e-35 5.00000000e-01 7.09752609e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.32956859e-01 1.68349933e-37 4.56358071e-36] [7.67043141e-01 0.00000000e+00 0.00000000e+00] [5.05194729e-36 2.32956859e-01 3.55155044e-36] [5.16955954e-37 7.67043141e-01 1.25756694e-37] [3.58617624e-36 4.80650162e-36 2.32956859e-01] [0.00000000e+00 1.71822775e-36 7.67043141e-01] [1.82565536e-01 5.00000000e-01 6.33986706e-37] [8.17434464e-01 5.00000000e-01 0.00000000e+00] [1.72329189e-37 1.82565536e-01 5.00000000e-01] [9.60599110e-37 8.17434464e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.82565536e-01] [5.00000000e-01 0.00000000e+00 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, -1.0492055096283205e-36, 0.0], [-1.0584552244032189e-37, 8.646826113440712, 0.0], [0.0, 0.0, 8.646826113440712]]) forces = [[-2.63694996e-09 3.19967395e-46 0.00000000e+00] [ 2.63694996e-09 -3.19967395e-46 0.00000000e+00] [ 3.22788203e-47 -2.63694996e-09 0.00000000e+00] [-3.22788203e-47 2.63694996e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -2.63694996e-09] [ 0.00000000e+00 0.00000000e+00 2.63694996e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.76527414e-09 -8.20898074e-46 0.00000000e+00] [-6.76527414e-09 8.20898074e-46 0.00000000e+00] [-8.28135048e-47 6.76527414e-09 0.00000000e+00] [ 8.28135048e-47 -6.76527414e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 6.76527414e-09] [ 0.00000000e+00 0.00000000e+00 -6.76527414e-09] [-7.66961659e-09 9.30630949e-46 0.00000000e+00] [ 7.66961659e-09 -9.30630949e-46 0.00000000e+00] [ 9.38835319e-47 -7.66961659e-09 -4.44084836e-33] [-9.38835319e-47 7.66961659e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -7.66961659e-09] [ 0.00000000e+00 0.00000000e+00 7.66961659e-09] [-5.01007525e-09 -5.01007525e-09 -5.01007525e-09] [ 5.01007525e-09 5.01007525e-09 -5.01007525e-09] [ 5.01007525e-09 -5.01007525e-09 5.01007525e-09] [-5.01007525e-09 5.01007525e-09 5.01007525e-09] [ 5.01007525e-09 5.01007525e-09 5.01007525e-09] [-5.01007525e-09 -5.01007525e-09 5.01007525e-09] [-5.01007525e-09 5.01007525e-09 -5.01007525e-09] [ 5.01007525e-09 -5.01007525e-09 -5.01007525e-09] [ 9.62778717e-47 -7.86521712e-09 -3.02382638e-09] [-9.62778717e-47 7.86521712e-09 -3.02382638e-09] [ 9.62778717e-47 -7.86521712e-09 3.02382638e-09] [-9.62778717e-47 7.86521712e-09 3.02382638e-09] [-3.02382638e-09 3.66910963e-46 -7.86521712e-09] [-3.02382638e-09 3.66910963e-46 7.86521712e-09] [ 3.02382638e-09 -3.66910963e-46 -7.86521712e-09] [ 3.02382638e-09 -3.66910963e-46 7.86521712e-09] [-7.86521712e-09 -3.02382638e-09 0.00000000e+00] [ 7.86521712e-09 -3.02382638e-09 0.00000000e+00] [-7.86521712e-09 3.02382638e-09 0.00000000e+00] [ 7.86521712e-09 3.02382638e-09 0.00000000e+00]] stress = [-1.06587659e-10 -1.06587659e-10 -1.06587659e-10 0.00000000e+00 0.00000000e+00 5.49522848e-35] energy per atom = -1.32879646266807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0