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: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== 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 12:45:05 -137.078615 0.1757 BFGS: 1 12:45:06 -137.097854 0.1745 BFGS: 2 12:45:06 -137.238309 0.1453 BFGS: 3 12:45:06 -137.240852 0.1464 BFGS: 4 12:45:06 -137.247903 0.1451 BFGS: 5 12:45:06 -137.256230 0.1383 BFGS: 6 12:45:06 -137.262021 0.1285 BFGS: 7 12:45:06 -137.265471 0.1207 BFGS: 8 12:45:06 -137.269438 0.1123 BFGS: 9 12:45:06 -137.276927 0.0981 BFGS: 10 12:45:07 -137.288164 0.0797 BFGS: 11 12:45:07 -137.300314 0.0647 BFGS: 12 12:45:07 -137.312848 0.0559 BFGS: 13 12:45:07 -137.324507 0.0471 BFGS: 14 12:45:07 -137.333498 0.0333 BFGS: 15 12:45:08 -137.337315 0.0176 BFGS: 16 12:45:08 -137.337515 0.0179 BFGS: 17 12:45:08 -137.337841 0.0163 BFGS: 18 12:45:08 -137.338045 0.0143 BFGS: 19 12:45:08 -137.338565 0.0095 BFGS: 20 12:45:08 -137.338832 0.0053 BFGS: 21 12:45:08 -137.338910 0.0010 BFGS: 22 12:45:08 -137.338915 0.0001 BFGS: 23 12:45:08 -137.338915 0.0000 BFGS: 24 12:45:08 -137.338915 0.0000 BFGS: 25 12:45:08 -137.338915 0.0000 Minimization converged after 25 steps. Maximum force component: 5.5007421077252925e-09 eV/Angstrom Maximum stress component: 2.2015290520343737e-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', '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 = [[2.98733146e-01 0.00000000e+00 1.92022635e-35] [7.01266854e-01 2.22702969e-35 1.79990226e-36] [4.35471234e-17 2.98733146e-01 0.00000000e+00] [4.35471234e-17 7.01266854e-01 1.14287220e-34] [4.35471234e-17 1.90478700e-35 2.98733146e-01] [4.35471234e-17 1.90478700e-34 7.01266854e-01] [7.98733146e-01 5.00000000e-01 5.00000000e-01] [2.01266854e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.98733146e-01 5.00000000e-01] [5.00000000e-01 2.01266854e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.98733146e-01] [5.00000000e-01 5.00000000e-01 2.01266854e-01] [3.27120589e-01 3.27120589e-01 3.27120589e-01] [6.72879411e-01 6.72879411e-01 3.27120589e-01] [6.72879411e-01 3.27120589e-01 6.72879411e-01] [3.27120589e-01 6.72879411e-01 6.72879411e-01] [3.27120589e-01 3.27120589e-01 6.72879411e-01] [6.72879411e-01 6.72879411e-01 6.72879411e-01] [3.27120589e-01 6.72879411e-01 3.27120589e-01] [6.72879411e-01 3.27120589e-01 3.27120589e-01] [8.27120589e-01 8.27120589e-01 8.27120589e-01] [1.72879411e-01 1.72879411e-01 8.27120589e-01] [1.72879411e-01 8.27120589e-01 1.72879411e-01] [8.27120589e-01 1.72879411e-01 1.72879411e-01] [8.27120589e-01 8.27120589e-01 1.72879411e-01] [1.72879411e-01 1.72879411e-01 1.72879411e-01] [8.27120589e-01 1.72879411e-01 8.27120589e-01] [1.72879411e-01 8.27120589e-01 8.27120589e-01] [4.35471234e-17 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.58710045e-01 6.58710045e-01] [4.35471234e-17 3.41289955e-01 6.58710045e-01] [0.00000000e+00 6.58710045e-01 3.41289955e-01] [3.21647051e-36 3.41289955e-01 3.41289955e-01] [6.58710045e-01 1.90478700e-34 6.58710045e-01] [6.58710045e-01 0.00000000e+00 3.41289955e-01] [3.41289955e-01 2.66670180e-34 6.58710045e-01] [3.41289955e-01 0.00000000e+00 3.41289955e-01] [6.58710045e-01 6.58710045e-01 3.80957400e-35] [3.41289955e-01 6.58710045e-01 7.61914800e-35] [6.58710045e-01 3.41289955e-01 0.00000000e+00] [3.41289955e-01 3.41289955e-01 1.90478700e-35] [5.00000000e-01 1.58710045e-01 1.58710045e-01] [5.00000000e-01 8.41289955e-01 1.58710045e-01] [5.00000000e-01 1.58710045e-01 8.41289955e-01] [5.00000000e-01 8.41289955e-01 8.41289955e-01] [1.58710045e-01 5.00000000e-01 1.58710045e-01] [1.58710045e-01 5.00000000e-01 8.41289955e-01] [8.41289955e-01 5.00000000e-01 1.58710045e-01] [8.41289955e-01 5.00000000e-01 8.41289955e-01] [1.58710045e-01 1.58710045e-01 5.00000000e-01] [8.41289955e-01 1.58710045e-01 5.00000000e-01] [1.58710045e-01 8.41289955e-01 5.00000000e-01] [8.41289955e-01 8.41289955e-01 5.00000000e-01]] cellpar = Cell([[10.110998997598935, -8.764383743713467e-32, -5.808311327164157e-32], [-2.532186709904656e-32, 10.110998997598935, 3.541854592219654e-18], [2.225857276936191e-32, 3.541854592219556e-18, 10.110998997598935]]) forces = [[-2.92707911e-09 1.03856404e-32 -1.55784606e-32] [ 2.92707911e-09 -2.53724133e-41 5.19282018e-33] [-2.07712808e-32 -2.92707911e-09 -1.02536318e-27] [-7.33054253e-42 2.92707911e-09 1.02537357e-27] [-2.07712808e-32 -1.02536837e-27 -2.92707911e-09] [ 2.07712808e-32 1.02534760e-27 2.92707911e-09] [-2.92707911e-09 5.19282022e-33 1.03856404e-32] [ 2.92707911e-09 1.55784606e-32 1.03856404e-32] [-1.29820505e-32 -2.92707911e-09 -1.02534241e-27] [ 1.55784606e-32 2.92707911e-09 1.02536578e-27] [-1.55784606e-32 -1.02535799e-27 -2.92707911e-09] [ 1.55784606e-32 1.02535799e-27 2.92707911e-09] [ 5.50074211e-09 5.50074211e-09 5.50074211e-09] [-5.50074211e-09 -5.50074211e-09 5.50074211e-09] [-5.50074211e-09 5.50074211e-09 -5.50074211e-09] [ 5.50074211e-09 -5.50074211e-09 -5.50074211e-09] [ 5.50074211e-09 5.50074211e-09 -5.50074211e-09] [-5.50074211e-09 -5.50074211e-09 -5.50074211e-09] [ 5.50074211e-09 -5.50074211e-09 5.50074211e-09] [-5.50074211e-09 5.50074211e-09 5.50074211e-09] [ 5.50074211e-09 5.50074211e-09 5.50074211e-09] [-5.50074211e-09 -5.50074211e-09 5.50074211e-09] [-5.50074211e-09 5.50074211e-09 -5.50074211e-09] [ 5.50074211e-09 -5.50074211e-09 -5.50074211e-09] [ 5.50074211e-09 5.50074211e-09 -5.50074211e-09] [-5.50074211e-09 -5.50074211e-09 -5.50074211e-09] [ 5.50074211e-09 -5.50074211e-09 5.50074211e-09] [-5.50074211e-09 5.50074211e-09 5.50074211e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.19282020e-33 -3.38875567e-09 -3.38875567e-09] [-2.59641010e-32 3.38875567e-09 -3.38875567e-09] [ 5.71210222e-32 -3.38875567e-09 3.38875567e-09] [ 3.11569212e-32 3.38875567e-09 3.38875567e-09] [-3.38875567e-09 -1.18711834e-27 -3.38875567e-09] [-3.38875567e-09 1.18711315e-27 3.38875567e-09] [ 3.38875567e-09 -1.18705603e-27 -3.38875567e-09] [ 3.38875567e-09 1.18710276e-27 3.38875567e-09] [-3.38875567e-09 -3.38875567e-09 -1.18711834e-27] [ 3.38875567e-09 -3.38875567e-09 -1.18703006e-27] [-3.38875567e-09 3.38875567e-09 1.18708718e-27] [ 3.38875567e-09 3.38875567e-09 1.18710276e-27] [-2.07712808e-32 -3.38875567e-09 -3.38875567e-09] [-2.07712808e-32 3.38875567e-09 -3.38875567e-09] [ 5.19282020e-32 -3.38875567e-09 3.38875567e-09] [ 2.59641010e-32 3.38875567e-09 3.38875567e-09] [-3.38875567e-09 -1.18711315e-27 -3.38875567e-09] [-3.38875567e-09 1.18710276e-27 3.38875567e-09] [ 3.38875567e-09 -1.18705343e-27 -3.38875567e-09] [ 3.38875567e-09 1.18710276e-27 3.38875567e-09] [-3.38875567e-09 -3.38875567e-09 -1.18711315e-27] [ 3.38875567e-09 -3.38875567e-09 -1.18704045e-27] [-3.38875567e-09 3.38875567e-09 1.18709238e-27] [ 3.38875567e-09 3.38875567e-09 1.18710276e-27]] stress = [-2.20152905e-10 -2.20152905e-10 -2.20152905e-10 4.24663467e-27 7.47799001e-58 -3.07340452e-58] energy per atom = -2.54331324468454 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0