element(s): ['Al', 'Cu', 'Mg'] AFLOW prototype label: A5B6C2_cP39_200_bfi_ek_g 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: ['8.2788', '0.22828225', '0.16582201', '0.31979327', '0.78263364', '0.66493363', '0.24422714'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Mg'] representative atom coordinates = [[0.5 0.5 0.5 ] [0.16582201 0. 0.5 ] [0.78263364 0.78263364 0.78263364] [0.22828225 0. 0. ] [0.5 0.66493363 0.24422714] [0.31979327 0.5 0. ]] spacegroup = 200 cell = [[8.2788, 0, 0], [0, 8.2788, 0], [0, 0, 8.2788]] ========================================= Step Time Energy fmax BFGS: 0 15:48:41 -124.204895 0.664793 BFGS: 1 15:48:41 -124.285782 0.658554 BFGS: 2 15:48:41 -124.548734 0.632873 BFGS: 3 15:48:41 -124.647659 0.612260 BFGS: 4 15:48:41 -124.697636 0.594157 BFGS: 5 15:48:41 -124.780536 0.562146 BFGS: 6 15:48:41 -124.865194 0.527244 BFGS: 7 15:48:41 -124.947806 0.490323 BFGS: 8 15:48:41 -125.024253 0.452111 BFGS: 9 15:48:41 -125.091545 0.413224 BFGS: 10 15:48:42 -125.148417 0.374134 BFGS: 11 15:48:42 -125.195224 0.335142 BFGS: 12 15:48:42 -125.233432 0.296410 BFGS: 13 15:48:42 -125.265093 0.258593 BFGS: 14 15:48:42 -125.292433 0.230444 BFGS: 15 15:48:42 -125.317151 0.229296 BFGS: 16 15:48:42 -125.340801 0.221520 BFGS: 17 15:48:42 -125.364647 0.204627 BFGS: 18 15:48:43 -125.389577 0.175391 BFGS: 19 15:48:43 -125.415924 0.170822 BFGS: 20 15:48:43 -125.442481 0.184019 BFGS: 21 15:48:43 -125.455243 0.169333 BFGS: 22 15:48:43 -125.464369 0.133153 BFGS: 23 15:48:43 -125.470569 0.087506 BFGS: 24 15:48:43 -125.474861 0.047654 BFGS: 25 15:48:43 -125.478070 0.039474 BFGS: 26 15:48:43 -125.479761 0.049740 BFGS: 27 15:48:43 -125.480367 0.047553 BFGS: 28 15:48:43 -125.480782 0.040402 BFGS: 29 15:48:43 -125.481345 0.025731 BFGS: 30 15:48:43 -125.481794 0.009666 BFGS: 31 15:48:44 -125.481969 0.005803 BFGS: 32 15:48:44 -125.481999 0.004470 BFGS: 33 15:48:44 -125.482004 0.003389 BFGS: 34 15:48:44 -125.482009 0.002134 BFGS: 35 15:48:44 -125.482013 0.001366 BFGS: 36 15:48:44 -125.482015 0.000931 BFGS: 37 15:48:44 -125.482016 0.000376 BFGS: 38 15:48:44 -125.482016 0.000202 BFGS: 39 15:48:44 -125.482016 0.000158 BFGS: 40 15:48:44 -125.482016 0.000116 BFGS: 41 15:48:44 -125.482016 0.000067 BFGS: 42 15:48:44 -125.482016 0.000030 BFGS: 43 15:48:44 -125.482016 0.000010 BFGS: 44 15:48:44 -125.482016 0.000002 BFGS: 45 15:48:44 -125.482016 0.000000 BFGS: 46 15:48:44 -125.482016 0.000000 Minimization converged after 46 steps. Maximum force component: 8.785662190305529e-09 eV/Angstrom Maximum stress component: 4.0285883927698184e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.64481482e-01 0.00000000e+00 5.00000000e-01] [8.35518518e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.64481482e-01 0.00000000e+00] [5.00000000e-01 8.35518518e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.64481482e-01] [0.00000000e+00 5.00000000e-01 8.35518518e-01] [7.81203429e-01 7.81203429e-01 7.81203429e-01] [2.18796571e-01 2.18796571e-01 7.81203429e-01] [2.18796571e-01 7.81203429e-01 2.18796571e-01] [7.81203429e-01 2.18796571e-01 2.18796571e-01] [2.18796571e-01 2.18796571e-01 2.18796571e-01] [7.81203429e-01 7.81203429e-01 2.18796571e-01] [7.81203429e-01 2.18796571e-01 7.81203429e-01] [2.18796571e-01 7.81203429e-01 7.81203429e-01] [2.21197200e-01 2.19765547e-36 6.96683565e-37] [7.78802800e-01 7.82726848e-37 0.00000000e+00] [2.59215099e-36 2.21197200e-01 1.94051787e-36] [0.00000000e+00 7.78802800e-01 1.59691166e-36] [8.48311024e-37 3.09487954e-36 2.21197200e-01] [1.08239420e-36 0.00000000e+00 7.78802800e-01] [5.00000000e-01 6.53050012e-01 2.43513794e-01] [5.00000000e-01 3.46949988e-01 2.43513794e-01] [5.00000000e-01 6.53050012e-01 7.56486206e-01] [5.00000000e-01 3.46949988e-01 7.56486206e-01] [2.43513794e-01 5.00000000e-01 6.53050012e-01] [2.43513794e-01 5.00000000e-01 3.46949988e-01] [7.56486206e-01 5.00000000e-01 6.53050012e-01] [7.56486206e-01 5.00000000e-01 3.46949988e-01] [6.53050012e-01 2.43513794e-01 5.00000000e-01] [3.46949988e-01 2.43513794e-01 5.00000000e-01] [6.53050012e-01 7.56486206e-01 5.00000000e-01] [3.46949988e-01 7.56486206e-01 5.00000000e-01] [3.14708215e-01 5.00000000e-01 0.00000000e+00] [6.85291785e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 3.14708215e-01 5.00000000e-01] [0.00000000e+00 6.85291785e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 3.14708215e-01] [5.00000000e-01 0.00000000e+00 6.85291785e-01]] cellpar = Cell([[8.481161689797048, 2.1991257133670173e-36, 0.0], [1.4822535547462814e-36, 8.481161689797048, 0.0], [0.0, 0.0, 8.481161689797048]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.78566219e-09 2.27808127e-45 0.00000000e+00] [-8.78566219e-09 -2.27808127e-45 0.00000000e+00] [ 1.53547114e-45 8.78566219e-09 0.00000000e+00] [-1.53547114e-45 -8.78566219e-09 0.00000000e+00] [-2.04176541e-33 -5.29420258e-70 8.78566219e-09] [ 0.00000000e+00 0.00000000e+00 -8.78566219e-09] [-5.32709365e-09 -5.32709365e-09 -5.32709365e-09] [ 5.32709365e-09 5.32709365e-09 -5.32709365e-09] [ 5.32709365e-09 -5.32709365e-09 5.32709365e-09] [-5.32709365e-09 5.32709365e-09 5.32709365e-09] [ 5.32709365e-09 5.32709365e-09 5.32709365e-09] [-5.32709365e-09 -5.32709365e-09 5.32709365e-09] [-5.32709365e-09 5.32709365e-09 -5.32709365e-09] [ 5.32709365e-09 -5.32709365e-09 -5.32709365e-09] [ 8.36716530e-10 2.16956698e-46 0.00000000e+00] [-8.36716530e-10 2.72235388e-34 0.00000000e+00] [ 1.46233039e-46 8.36716530e-10 0.00000000e+00] [-1.46233039e-46 -8.36716530e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 8.36716530e-10] [-5.70943301e-70 -3.26682465e-33 -8.36716530e-10] [ 3.31328070e-46 1.89579369e-09 -7.43560030e-11] [-3.31328070e-46 -1.89579369e-09 -7.43560030e-11] [ 3.31328070e-46 1.89579369e-09 7.43560030e-11] [-3.31328070e-46 -1.89579369e-09 7.43560030e-11] [-7.43560030e-11 -1.92801652e-47 1.89579369e-09] [-7.43560030e-11 -1.92801652e-47 -1.89579369e-09] [ 7.43560030e-11 1.92801652e-47 1.89579369e-09] [ 7.43560030e-11 1.92801652e-47 -1.89579369e-09] [ 1.89579369e-09 -7.43560030e-11 0.00000000e+00] [-1.89579369e-09 -7.43560030e-11 0.00000000e+00] [ 1.89579369e-09 7.43560030e-11 0.00000000e+00] [-1.89579369e-09 7.43560030e-11 0.00000000e+00] [ 7.14992305e-09 1.85394174e-45 0.00000000e+00] [-7.14992305e-09 -1.85394174e-45 0.00000000e+00] [ 1.24959283e-45 7.14992305e-09 0.00000000e+00] [-1.24959283e-45 -7.14992305e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 7.14992305e-09] [ 0.00000000e+00 0.00000000e+00 -7.14992305e-09]] stress = [ 4.02858839e-10 4.02858839e-10 4.02858839e-10 0.00000000e+00 0.00000000e+00 -1.14240084e-34] energy per atom = -3.217487597434398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0