element(s): ['Al', 'Mg'] AFLOW prototype label: A67B41_cP108_221_aeh2il_cfgm Parameter names: ['a', 'x3', 'x4', 'x5', 'x6', 'y7', 'y8', 'y9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6683', '0.66789393', '0.6769566', '0.66911045', '0.16528577', '0.66515378', '0.83948894', '0.839681', '0.66969755', '0.8391166', '0.66583874'] model name: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0. 0. 0. ] [0.66789393 0. 0. ] [0.16528577 0.5 0. ] [0. 0.66515378 0.66515378] [0. 0.83948894 0.83948894] [0.5 0.839681 0.66969755] [0. 0.5 0.5 ] [0.6769566 0.5 0.5 ] [0.66911045 0.66911045 0.66911045] [0.8391166 0.8391166 0.66583874]] spacegroup = 221 cell = [[12.6683, 0, 0], [0, 12.6683, 0], [0, 0, 12.6683]] ========================================= Step Time Energy fmax BFGS: 0 16:59:01 -297.239011 0.1076 BFGS: 1 16:59:01 -297.244422 0.1002 BFGS: 2 16:59:01 -297.280773 0.0994 BFGS: 3 16:59:01 -297.281506 0.0991 BFGS: 4 16:59:01 -297.291097 0.0931 BFGS: 5 16:59:01 -297.294056 0.0899 BFGS: 6 16:59:01 -297.296604 0.0868 BFGS: 7 16:59:01 -297.299638 0.0831 BFGS: 8 16:59:02 -297.307430 0.0907 BFGS: 9 16:59:02 -297.315754 0.0894 BFGS: 10 16:59:02 -297.324744 0.0806 BFGS: 11 16:59:02 -297.333840 0.0669 BFGS: 12 16:59:02 -297.342307 0.0496 BFGS: 13 16:59:02 -297.349402 0.0406 BFGS: 14 16:59:02 -297.354481 0.0376 BFGS: 15 16:59:02 -297.357116 0.0331 BFGS: 16 16:59:02 -297.357836 0.0302 BFGS: 17 16:59:02 -297.360012 0.0256 BFGS: 18 16:59:03 -297.361977 0.0291 BFGS: 19 16:59:03 -297.363518 0.0259 BFGS: 20 16:59:03 -297.364105 0.0223 BFGS: 21 16:59:03 -297.364402 0.0184 BFGS: 22 16:59:04 -297.364735 0.0133 BFGS: 23 16:59:04 -297.365173 0.0107 BFGS: 24 16:59:04 -297.365530 0.0071 BFGS: 25 16:59:05 -297.365671 0.0073 BFGS: 26 16:59:05 -297.365699 0.0055 BFGS: 27 16:59:05 -297.365709 0.0043 BFGS: 28 16:59:05 -297.365722 0.0025 BFGS: 29 16:59:06 -297.365736 0.0011 BFGS: 30 16:59:06 -297.365743 0.0006 BFGS: 31 16:59:07 -297.365744 0.0005 BFGS: 32 16:59:07 -297.365744 0.0004 BFGS: 33 16:59:07 -297.365745 0.0003 BFGS: 34 16:59:08 -297.365745 0.0002 BFGS: 35 16:59:08 -297.365745 0.0002 BFGS: 36 16:59:08 -297.365746 0.0002 BFGS: 37 16:59:08 -297.365746 0.0002 BFGS: 38 16:59:09 -297.365746 0.0001 BFGS: 39 16:59:09 -297.365746 0.0001 BFGS: 40 16:59:09 -297.365746 0.0001 BFGS: 41 16:59:10 -297.365746 0.0000 BFGS: 42 16:59:10 -297.365746 0.0000 BFGS: 43 16:59:10 -297.365746 0.0000 BFGS: 44 16:59:11 -297.365746 0.0000 BFGS: 45 16:59:11 -297.365746 0.0000 BFGS: 46 16:59:11 -297.365746 0.0000 BFGS: 47 16:59:12 -297.365746 0.0000 BFGS: 48 16:59:12 -297.365746 0.0000 BFGS: 49 16:59:12 -297.365746 0.0000 BFGS: 50 16:59:13 -297.365746 0.0000 BFGS: 51 16:59:13 -297.365746 0.0000 BFGS: 52 16:59:13 -297.365746 0.0000 BFGS: 53 16:59:13 -297.365746 0.0000 BFGS: 54 16:59:14 -297.365746 0.0000 BFGS: 55 16:59:14 -297.365746 0.0000 Minimization converged after 55 steps. Maximum force component: 3.4082116361989025e-09 eV/Angstrom Maximum stress component: 2.6785268266217963e-12 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', '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', '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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.67947418e-01 0.00000000e+00 0.00000000e+00] [3.32052582e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 6.67947418e-01 4.20318277e-35] [0.00000000e+00 3.32052582e-01 2.67475267e-35] [0.00000000e+00 1.52843010e-35 6.67947418e-01] [1.53824150e-35 0.00000000e+00 3.32052582e-01] [1.64827858e-01 5.00000000e-01 1.91053762e-35] [8.35172142e-01 5.00000000e-01 0.00000000e+00] [5.57511032e-36 1.64827858e-01 5.00000000e-01] [0.00000000e+00 8.35172142e-01 5.00000000e-01] [5.00000000e-01 9.55268810e-36 1.64827858e-01] [5.00000000e-01 1.14632257e-35 8.35172142e-01] [5.00000000e-01 1.64827858e-01 0.00000000e+00] [5.00000000e-01 8.35172142e-01 0.00000000e+00] [1.64827858e-01 0.00000000e+00 5.00000000e-01] [8.35172142e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 8.35172142e-01] [1.12144862e-36 5.00000000e-01 1.64827858e-01] [0.00000000e+00 6.65799893e-01 6.65799893e-01] [3.93102326e-36 3.34200107e-01 6.65799893e-01] [1.07468448e-36 6.65799893e-01 3.34200107e-01] [3.52778622e-36 3.34200107e-01 3.34200107e-01] [6.65799893e-01 0.00000000e+00 6.65799893e-01] [6.65799893e-01 3.82107524e-35 3.34200107e-01] [3.34200107e-01 0.00000000e+00 6.65799893e-01] [3.34200107e-01 4.20318277e-35 3.34200107e-01] [6.65799893e-01 6.65799893e-01 0.00000000e+00] [3.34200107e-01 6.65799893e-01 7.64215048e-36] [6.65799893e-01 3.34200107e-01 2.10159138e-35] [3.34200107e-01 3.34200107e-01 3.82107524e-36] [1.53329136e-36 8.37990914e-01 8.37990914e-01] [0.00000000e+00 1.62009086e-01 8.37990914e-01] [0.00000000e+00 8.37990914e-01 1.62009086e-01] [0.00000000e+00 1.62009086e-01 1.62009086e-01] [8.37990914e-01 4.58529029e-35 8.37990914e-01] [8.37990914e-01 0.00000000e+00 1.62009086e-01] [1.62009086e-01 1.37558709e-34 8.37990914e-01] [1.62009086e-01 0.00000000e+00 1.62009086e-01] [8.37990914e-01 8.37990914e-01 0.00000000e+00] [1.62009086e-01 8.37990914e-01 7.26004296e-35] [8.37990914e-01 1.62009086e-01 0.00000000e+00] [1.62009086e-01 1.62009086e-01 0.00000000e+00] [5.00000000e-01 8.39082785e-01 6.70091401e-01] [5.00000000e-01 1.60917215e-01 6.70091401e-01] [5.00000000e-01 8.39082785e-01 3.29908599e-01] [5.00000000e-01 1.60917215e-01 3.29908599e-01] [6.70091401e-01 5.00000000e-01 8.39082785e-01] [6.70091401e-01 5.00000000e-01 1.60917215e-01] [3.29908599e-01 5.00000000e-01 8.39082785e-01] [3.29908599e-01 5.00000000e-01 1.60917215e-01] [8.39082785e-01 6.70091401e-01 5.00000000e-01] [1.60917215e-01 6.70091401e-01 5.00000000e-01] [8.39082785e-01 3.29908599e-01 5.00000000e-01] [1.60917215e-01 3.29908599e-01 5.00000000e-01] [8.39082785e-01 5.00000000e-01 3.29908599e-01] [1.60917215e-01 5.00000000e-01 3.29908599e-01] [8.39082785e-01 5.00000000e-01 6.70091401e-01] [1.60917215e-01 5.00000000e-01 6.70091401e-01] [5.00000000e-01 6.70091401e-01 1.60917215e-01] [5.00000000e-01 6.70091401e-01 8.39082785e-01] [5.00000000e-01 3.29908599e-01 1.60917215e-01] [5.00000000e-01 3.29908599e-01 8.39082785e-01] [6.70091401e-01 8.39082785e-01 5.00000000e-01] [6.70091401e-01 1.60917215e-01 5.00000000e-01] [3.29908599e-01 8.39082785e-01 5.00000000e-01] [3.29908599e-01 1.60917215e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [6.78072816e-01 5.00000000e-01 5.00000000e-01] [3.21927184e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.78072816e-01 5.00000000e-01] [5.00000000e-01 3.21927184e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.78072816e-01] [5.00000000e-01 5.00000000e-01 3.21927184e-01] [6.69366937e-01 6.69366937e-01 6.69366937e-01] [3.30633063e-01 3.30633063e-01 6.69366937e-01] [3.30633063e-01 6.69366937e-01 3.30633063e-01] [6.69366937e-01 3.30633063e-01 3.30633063e-01] [6.69366937e-01 6.69366937e-01 3.30633063e-01] [3.30633063e-01 3.30633063e-01 3.30633063e-01] [6.69366937e-01 3.30633063e-01 6.69366937e-01] [3.30633063e-01 6.69366937e-01 6.69366937e-01] [8.39616775e-01 8.39616775e-01 6.65126229e-01] [1.60383225e-01 1.60383225e-01 6.65126229e-01] [1.60383225e-01 8.39616775e-01 3.34873771e-01] [8.39616775e-01 1.60383225e-01 3.34873771e-01] [6.65126229e-01 8.39616775e-01 8.39616775e-01] [6.65126229e-01 1.60383225e-01 1.60383225e-01] [3.34873771e-01 1.60383225e-01 8.39616775e-01] [3.34873771e-01 8.39616775e-01 1.60383225e-01] [8.39616775e-01 6.65126229e-01 8.39616775e-01] [1.60383225e-01 6.65126229e-01 1.60383225e-01] [8.39616775e-01 3.34873771e-01 1.60383225e-01] [1.60383225e-01 3.34873771e-01 8.39616775e-01] [8.39616775e-01 8.39616775e-01 3.34873771e-01] [1.60383225e-01 1.60383225e-01 3.34873771e-01] [8.39616775e-01 1.60383225e-01 6.65126229e-01] [1.60383225e-01 8.39616775e-01 6.65126229e-01] [8.39616775e-01 6.65126229e-01 1.60383225e-01] [1.60383225e-01 6.65126229e-01 8.39616775e-01] [1.60383225e-01 3.34873771e-01 1.60383225e-01] [8.39616775e-01 3.34873771e-01 8.39616775e-01] [6.65126229e-01 8.39616775e-01 1.60383225e-01] [6.65126229e-01 1.60383225e-01 8.39616775e-01] [3.34873771e-01 8.39616775e-01 8.39616775e-01] [3.34873771e-01 1.60383225e-01 1.60383225e-01]] cellpar = Cell([[12.600706756091368, 1.6603290231429163e-31, -8.133792358974639e-32], [-5.165083514971185e-32, 12.600706756091368, -4.3914596475595485e-19], [1.1015685383599056e-31, -4.391459647560051e-19, 12.600706756091368]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.15020167e-09 2.58859503e-32 -1.29429752e-32] [ 2.15020167e-09 -2.58859503e-32 -6.47148760e-33] [ 1.29429752e-32 -2.15020167e-09 7.49494052e-29] [ 6.47148758e-33 2.15020167e-09 -7.49558766e-29] [ 3.88289255e-32 7.49235192e-29 -2.15020167e-09] [-3.23574379e-32 -7.49299907e-29 2.15020167e-09] [-5.19257462e-10 5.17719007e-32 1.29429752e-32] [ 5.19257462e-10 -5.17719007e-32 6.47148759e-33] [ 2.12845851e-42 -5.19257462e-10 1.82001334e-29] [ 6.47148759e-33 5.19257462e-10 -1.82001334e-29] [ 1.03543801e-31 1.80836467e-29 -5.19257462e-10] [-1.03543801e-31 -1.80901181e-29 5.19257462e-10] [ 2.12845851e-42 -5.19257462e-10 1.80771752e-29] [-2.12845851e-42 5.19257462e-10 -1.80642322e-29] [-5.19257462e-10 1.29429752e-32 3.35182181e-42] [ 5.19257462e-10 1.29429752e-32 -3.35182181e-42] [ 1.94144628e-32 -1.80965896e-29 5.19257462e-10] [ 6.47148759e-33 1.80965896e-29 -5.19257462e-10] [ 6.47148758e-33 -1.10102640e-09 -1.10102640e-09] [ 1.94144628e-32 1.10102640e-09 -1.10102640e-09] [ 9.70723140e-33 -1.10102640e-09 1.10102640e-09] [ 3.23574380e-33 1.10102640e-09 1.10102640e-09] [-1.10102640e-09 3.83717605e-29 -1.10102640e-09] [-1.10102640e-09 -3.83588176e-29 1.10102640e-09] [ 1.10102640e-09 3.83717605e-29 -1.10102640e-09] [ 1.10102640e-09 -3.83717605e-29 1.10102640e-09] [-1.10102640e-09 -1.10102640e-09 3.83717605e-29] [ 1.10102640e-09 -1.10102640e-09 3.83782320e-29] [-1.10102640e-09 1.10102640e-09 -3.83717605e-29] [ 1.10102640e-09 1.10102640e-09 -3.83717605e-29] [-1.27795427e-42 -2.75238810e-10 -2.75238810e-10] [ 1.29429752e-32 2.75238810e-10 -2.75238810e-10] [ 9.70723139e-33 -2.75238810e-10 2.75238810e-10] [-1.29429752e-32 2.75238810e-10 2.75238810e-10] [-2.75238810e-10 9.57937712e-30 -2.75238810e-10] [-2.75238810e-10 -9.57937712e-30 2.75238810e-10] [ 2.75238810e-10 9.60526307e-30 -2.75238810e-10] [ 2.75238810e-10 -9.60526307e-30 2.75238810e-10] [-2.75238810e-10 -2.75238810e-10 9.58584861e-30] [ 2.75238810e-10 -2.75238810e-10 9.61173456e-30] [-2.75238810e-10 2.75238810e-10 -9.58261286e-30] [ 2.75238810e-10 2.75238810e-10 -9.61173456e-30] [-3.90575119e-41 3.40821164e-09 -2.86968323e-09] [-1.11167017e-41 -3.40821164e-09 -2.86968323e-09] [ 1.11167017e-41 3.40821164e-09 2.86968323e-09] [ 3.90575119e-41 -3.40821164e-09 2.86968323e-09] [-2.86968323e-09 -1.18753355e-28 3.40821164e-09] [-2.86968323e-09 1.18779241e-28 -3.40821164e-09] [ 2.86968323e-09 -1.18805127e-28 3.40821164e-09] [ 2.86968323e-09 1.18779241e-28 -3.40821164e-09] [ 3.40821164e-09 -2.86968323e-09 1.00036928e-28] [-3.40821164e-09 -2.86968323e-09 9.99851559e-29] [ 3.40821164e-09 2.86968323e-09 -1.00036928e-28] [-3.40821164e-09 2.86968323e-09 -9.99851559e-29] [ 3.40821164e-09 -1.00011042e-28 2.86968323e-09] [-3.40821164e-09 -1.00011042e-28 2.86968323e-09] [ 3.40821164e-09 1.00011042e-28 -2.86968323e-09] [-3.40821164e-09 9.99074980e-29 -2.86968323e-09] [-5.17719007e-32 -2.86968323e-09 -3.40821164e-09] [ 4.15579393e-41 -2.86968323e-09 3.40821164e-09] [-4.15579393e-41 2.86968323e-09 -3.40821164e-09] [ 1.80320311e-41 2.86968323e-09 3.40821164e-09] [-2.86968323e-09 3.40821164e-09 -1.18779241e-28] [-2.86968323e-09 -3.40821164e-09 1.18675697e-28] [ 2.86968323e-09 3.40821164e-09 -1.18779241e-28] [ 2.86968323e-09 -3.40821164e-09 1.18779241e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.03200327e-10 3.99511164e-42 -1.95716681e-42] [-3.03200327e-10 -3.99511164e-42 1.95716681e-42] [-1.24283109e-42 3.03200327e-10 -1.05668041e-29] [ 1.24283109e-42 -3.03200327e-10 1.05668041e-29] [ 2.65061276e-42 -1.05668041e-29 3.03200327e-10] [-2.65061276e-42 1.05409182e-29 -3.03200327e-10] [ 3.07579227e-09 3.07579227e-09 3.07579227e-09] [-3.07579227e-09 -3.07579227e-09 3.07579227e-09] [-3.07579227e-09 3.07579227e-09 -3.07579227e-09] [ 3.07579227e-09 -3.07579227e-09 -3.07579227e-09] [ 3.07579227e-09 3.07579227e-09 -3.07579227e-09] [-3.07579227e-09 -3.07579227e-09 -3.07579227e-09] [ 3.07579227e-09 -3.07579227e-09 3.07579227e-09] [-3.07579227e-09 3.07579227e-09 3.07579227e-09] [ 1.46584068e-09 1.46584068e-09 -6.24375434e-10] [-1.46584068e-09 -1.46584068e-09 -6.24375434e-10] [-1.46584068e-09 1.46584068e-09 6.24375434e-10] [ 1.46584068e-09 -1.46584068e-09 6.24375434e-10] [-6.24375434e-10 1.46584068e-09 1.46584068e-09] [-6.24375434e-10 -1.46584068e-09 -1.46584068e-09] [ 6.24375434e-10 -1.46584068e-09 1.46584068e-09] [ 6.24375434e-10 1.46584068e-09 -1.46584068e-09] [ 1.46584068e-09 -6.24375434e-10 1.46584068e-09] [-1.46584068e-09 -6.24375434e-10 -1.46584068e-09] [ 1.46584068e-09 6.24375434e-10 -1.46584068e-09] [-1.46584068e-09 6.24375434e-10 1.46584068e-09] [ 1.46584068e-09 1.46584068e-09 6.24375434e-10] [-1.46584068e-09 -1.46584068e-09 6.24375434e-10] [ 1.46584068e-09 -1.46584068e-09 -6.24375434e-10] [-1.46584068e-09 1.46584068e-09 -6.24375434e-10] [ 1.46584068e-09 -6.24375434e-10 -1.46584068e-09] [-1.46584068e-09 -6.24375434e-10 1.46584068e-09] [-1.46584068e-09 6.24375434e-10 -1.46584068e-09] [ 1.46584068e-09 6.24375434e-10 1.46584068e-09] [-6.24375434e-10 1.46584068e-09 -1.46584068e-09] [-6.24375434e-10 -1.46584068e-09 1.46584068e-09] [ 6.24375434e-10 1.46584068e-09 1.46584068e-09] [ 6.24375434e-10 -1.46584068e-09 -1.46584068e-09]] stress = [ 2.67852683e-12 2.67852683e-12 2.67852683e-12 1.68656832e-30 -2.43111036e-59 4.23156008e-62] energy per atom = -2.753386534697348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0