element(s): ['Al', 'Mg'] AFLOW prototype label: A14B13_cI54_229_ef_ah Parameter names: ['a', 'x2', 'x3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1979', '0.30143022', '0.82851949', '0.65593532'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Mg'] representative atom coordinates = [[0.30143022 0. 0. ] [0.32851949 0.32851949 0.32851949] [0. 0. 0. ] [0. 0.65593532 0.65593532]] spacegroup = 229 cell = [[10.1979, 0, 0], [0, 10.1979, 0], [0, 0, 10.1979]] ========================================= Step Time Energy fmax BFGS: 0 16:18:36 -118.877956 0.5278 BFGS: 1 16:18:36 -118.978861 0.4956 BFGS: 2 16:18:36 -119.498138 0.3321 BFGS: 3 16:18:36 -119.804108 0.2571 BFGS: 4 16:18:36 -119.943051 0.3830 BFGS: 5 16:18:36 -119.982472 0.3996 BFGS: 6 16:18:36 -120.079312 0.3674 BFGS: 7 16:18:36 -120.183512 0.1724 BFGS: 8 16:18:36 -120.221958 0.1586 BFGS: 9 16:18:36 -120.233821 0.1611 BFGS: 10 16:18:37 -120.235216 0.1597 BFGS: 11 16:18:37 -120.254037 0.1423 BFGS: 12 16:18:37 -120.271253 0.1263 BFGS: 13 16:18:37 -120.287885 0.1111 BFGS: 14 16:18:37 -120.303677 0.0964 BFGS: 15 16:18:37 -120.318154 0.0821 BFGS: 16 16:18:37 -120.330898 0.0754 BFGS: 17 16:18:37 -120.341622 0.0753 BFGS: 18 16:18:37 -120.350168 0.0730 BFGS: 19 16:18:37 -120.356466 0.0681 BFGS: 20 16:18:37 -120.360550 0.0597 BFGS: 21 16:18:37 -120.362559 0.0465 BFGS: 22 16:18:37 -120.363355 0.0368 BFGS: 23 16:18:38 -120.364950 0.0142 BFGS: 24 16:18:38 -120.365367 0.0084 BFGS: 25 16:18:38 -120.365454 0.0031 BFGS: 26 16:18:38 -120.365464 0.0011 BFGS: 27 16:18:38 -120.365467 0.0003 BFGS: 28 16:18:38 -120.365467 0.0001 BFGS: 29 16:18:38 -120.365467 0.0000 BFGS: 30 16:18:38 -120.365467 0.0000 BFGS: 31 16:18:38 -120.365467 0.0000 BFGS: 32 16:18:38 -120.365467 0.0000 Minimization converged after 32 steps. Maximum force component: 1.151601879756266e-09 eV/Angstrom Maximum stress component: 1.6199101154696414e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[3.04712270e-01 1.80922991e-35 1.21025549e-35] [6.95287730e-01 0.00000000e+00 8.29416998e-36] [4.35471234e-17 3.04712270e-01 6.29056256e-35] [4.35471234e-17 6.95287730e-01 4.65967597e-36] [4.35471234e-17 7.68846535e-35 3.04712270e-01] [4.35471234e-17 2.79580558e-35 6.95287730e-01] [8.04712270e-01 5.00000000e-01 5.00000000e-01] [1.95287730e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.04712270e-01 5.00000000e-01] [5.00000000e-01 1.95287730e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.04712270e-01] [5.00000000e-01 5.00000000e-01 1.95287730e-01] [3.29886622e-01 3.29886622e-01 3.29886622e-01] [6.70113378e-01 6.70113378e-01 3.29886622e-01] [6.70113378e-01 3.29886622e-01 6.70113378e-01] [3.29886622e-01 6.70113378e-01 6.70113378e-01] [3.29886622e-01 3.29886622e-01 6.70113378e-01] [6.70113378e-01 6.70113378e-01 6.70113378e-01] [3.29886622e-01 6.70113378e-01 3.29886622e-01] [6.70113378e-01 3.29886622e-01 3.29886622e-01] [8.29886622e-01 8.29886622e-01 8.29886622e-01] [1.70113378e-01 1.70113378e-01 8.29886622e-01] [1.70113378e-01 8.29886622e-01 1.70113378e-01] [8.29886622e-01 1.70113378e-01 1.70113378e-01] [8.29886622e-01 8.29886622e-01 1.70113378e-01] [1.70113378e-01 1.70113378e-01 1.70113378e-01] [8.29886622e-01 1.70113378e-01 8.29886622e-01] [1.70113378e-01 8.29886622e-01 8.29886622e-01] [4.35471234e-17 7.77407978e-85 1.47033448e-65] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.70052730e-01 6.70052730e-01] [4.35471234e-17 3.29947270e-01 6.70052730e-01] [0.00000000e+00 6.70052730e-01 3.29947270e-01] [5.57451457e-36 3.29947270e-01 3.29947270e-01] [6.70052730e-01 1.21151575e-34 6.70052730e-01] [6.70052730e-01 4.65967597e-35 3.29947270e-01] [3.29947270e-01 2.32983799e-35 6.70052730e-01] [3.29947270e-01 4.65967597e-35 3.29947270e-01] [6.70052730e-01 6.70052730e-01 0.00000000e+00] [3.29947270e-01 6.70052730e-01 0.00000000e+00] [6.70052730e-01 3.29947270e-01 2.56282178e-35] [3.29947270e-01 3.29947270e-01 6.98951396e-35] [5.00000000e-01 1.70052730e-01 1.70052730e-01] [5.00000000e-01 8.29947270e-01 1.70052730e-01] [5.00000000e-01 1.70052730e-01 8.29947270e-01] [5.00000000e-01 8.29947270e-01 8.29947270e-01] [1.70052730e-01 5.00000000e-01 1.70052730e-01] [1.70052730e-01 5.00000000e-01 8.29947270e-01] [8.29947270e-01 5.00000000e-01 1.70052730e-01] [8.29947270e-01 5.00000000e-01 8.29947270e-01] [1.70052730e-01 1.70052730e-01 5.00000000e-01] [8.29947270e-01 1.70052730e-01 5.00000000e-01] [1.70052730e-01 8.29947270e-01 5.00000000e-01] [8.29947270e-01 8.29947270e-01 5.00000000e-01]] cellpar = Cell([[10.332960680458013, -2.701364499999825e-32, -2.4177846163247203e-32], [-1.129666890462092e-31, 10.332960680458013, -5.463332435302668e-19], [5.167368821918794e-32, -5.463332435303703e-19, 10.332960680458013]]) forces = [[ 1.15160188e-09 -1.06136311e-32 5.30681557e-33] [-1.15160188e-09 3.01065351e-42 1.06136311e-32] [ 3.98011167e-33 1.15160188e-09 -6.08991053e-29] [ 4.97513961e-33 -1.15160188e-09 6.08869162e-29] [-7.96022335e-33 -6.08858383e-29 1.15160188e-09] [ 1.32670389e-33 6.08997686e-29 -1.15160188e-09] [ 1.15160188e-09 -3.01065351e-42 -2.69460554e-42] [-1.15160188e-09 3.01065351e-42 2.12272623e-32] [-1.25900655e-41 1.15160188e-09 -6.08884917e-29] [ 1.25900655e-41 -1.15160188e-09 6.08884917e-29] [ 5.75899961e-42 -6.08884917e-29 1.15160188e-09] [-5.75899961e-42 6.09097189e-29 -1.15160188e-09] [-1.43737380e-10 -1.43737380e-10 -1.43737380e-10] [ 1.43737380e-10 1.43737380e-10 -1.43737380e-10] [ 1.43737380e-10 -1.43737380e-10 1.43737380e-10] [-1.43737380e-10 1.43737380e-10 1.43737380e-10] [-1.43737380e-10 -1.43737380e-10 1.43737380e-10] [ 1.43737380e-10 1.43737380e-10 1.43737380e-10] [-1.43737380e-10 1.43737380e-10 -1.43737380e-10] [ 1.43737380e-10 -1.43737380e-10 -1.43737380e-10] [-1.43737380e-10 -1.43737380e-10 -1.43737380e-10] [ 1.43737380e-10 1.43737380e-10 -1.43737380e-10] [ 1.43737380e-10 -1.43737380e-10 1.43737380e-10] [-1.43737380e-10 1.43737380e-10 1.43737380e-10] [-1.43737380e-10 -1.43737380e-10 1.43737380e-10] [ 1.43737380e-10 1.43737380e-10 1.43737380e-10] [-1.43737380e-10 1.43737380e-10 -1.43737380e-10] [ 1.43737380e-10 -1.43737380e-10 -1.43737380e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.01875573e-42 1.71744943e-10 1.71744943e-10] [ 7.96022336e-33 -1.71744943e-10 1.71744943e-10] [ 5.30681557e-33 1.71744943e-10 -1.71744943e-10] [-4.24545246e-32 -1.71744943e-10 -1.71744943e-10] [ 1.71744943e-10 -9.07932062e-30 1.71744943e-10] [ 1.71744943e-10 9.08595414e-30 -1.71744943e-10] [-1.71744943e-10 -9.07965230e-30 1.71744943e-10] [-1.71744943e-10 9.03288599e-30 -1.71744943e-10] [ 1.71744943e-10 1.71744943e-10 -9.08064733e-30] [-1.71744943e-10 1.71744943e-10 -9.07003370e-30] [ 1.71744943e-10 -1.71744943e-10 9.08064733e-30] [-1.71744943e-10 -1.71744943e-10 9.03819280e-30] [-1.01875573e-42 1.71744943e-10 1.71744943e-10] [ 1.06136311e-32 -1.71744943e-10 1.71744943e-10] [-2.73650051e-42 1.71744943e-10 -1.71744943e-10] [-5.30681557e-33 -1.71744943e-10 -1.71744943e-10] [ 1.71744943e-10 -9.08064733e-30 1.71744943e-10] [ 1.71744943e-10 9.07003370e-30 -1.71744943e-10] [-1.71744943e-10 -9.08064733e-30 1.71744943e-10] [-1.71744943e-10 9.02757917e-30 -1.71744943e-10] [ 1.71744943e-10 1.71744943e-10 -9.08064733e-30] [-1.71744943e-10 1.71744943e-10 -9.07003370e-30] [ 1.71744943e-10 -1.71744943e-10 9.08064733e-30] [-1.71744943e-10 -1.71744943e-10 9.07003370e-30]] stress = [ 1.61991012e-11 1.61991012e-11 1.61991012e-11 -1.57985309e-28 2.40508079e-35 -6.34313384e-52] energy per atom = -2.2289901286682365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0