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 15:47:54 -297.239011 0.107594 BFGS: 1 15:47:55 -297.244422 0.100191 BFGS: 2 15:47:55 -297.280773 0.099399 BFGS: 3 15:47:56 -297.281506 0.099117 BFGS: 4 15:47:56 -297.291097 0.093058 BFGS: 5 15:47:56 -297.294056 0.089910 BFGS: 6 15:47:57 -297.296604 0.086763 BFGS: 7 15:47:57 -297.299638 0.083147 BFGS: 8 15:47:58 -297.307430 0.090680 BFGS: 9 15:47:59 -297.315754 0.089355 BFGS: 10 15:47:59 -297.324744 0.080649 BFGS: 11 15:48:00 -297.333840 0.066933 BFGS: 12 15:48:00 -297.342307 0.049566 BFGS: 13 15:48:01 -297.349402 0.040551 BFGS: 14 15:48:01 -297.354481 0.037556 BFGS: 15 15:48:02 -297.357116 0.033146 BFGS: 16 15:48:03 -297.357836 0.030203 BFGS: 17 15:48:04 -297.360012 0.025590 BFGS: 18 15:48:04 -297.361977 0.029103 BFGS: 19 15:48:04 -297.363518 0.025861 BFGS: 20 15:48:05 -297.364105 0.022340 BFGS: 21 15:48:05 -297.364402 0.018356 BFGS: 22 15:48:06 -297.364735 0.013287 BFGS: 23 15:48:06 -297.365173 0.010670 BFGS: 24 15:48:07 -297.365530 0.007106 BFGS: 25 15:48:08 -297.365671 0.007273 BFGS: 26 15:48:08 -297.365699 0.005537 BFGS: 27 15:48:09 -297.365709 0.004305 BFGS: 28 15:48:09 -297.365722 0.002479 BFGS: 29 15:48:10 -297.365736 0.001122 BFGS: 30 15:48:11 -297.365743 0.000597 BFGS: 31 15:48:11 -297.365744 0.000455 BFGS: 32 15:48:12 -297.365744 0.000408 BFGS: 33 15:48:13 -297.365745 0.000349 BFGS: 34 15:48:14 -297.365745 0.000238 BFGS: 35 15:48:14 -297.365745 0.000190 BFGS: 36 15:48:15 -297.365746 0.000171 BFGS: 37 15:48:16 -297.365746 0.000151 BFGS: 38 15:48:17 -297.365746 0.000148 BFGS: 39 15:48:18 -297.365746 0.000115 BFGS: 40 15:48:19 -297.365746 0.000056 BFGS: 41 15:48:19 -297.365746 0.000027 BFGS: 42 15:48:20 -297.365746 0.000033 BFGS: 43 15:48:21 -297.365746 0.000033 BFGS: 44 15:48:21 -297.365746 0.000032 BFGS: 45 15:48:22 -297.365746 0.000025 BFGS: 46 15:48:22 -297.365746 0.000013 BFGS: 47 15:48:23 -297.365746 0.000004 BFGS: 48 15:48:24 -297.365746 0.000002 BFGS: 49 15:48:24 -297.365746 0.000002 BFGS: 50 15:48:25 -297.365746 0.000002 BFGS: 51 15:48:25 -297.365746 0.000001 BFGS: 52 15:48:26 -297.365746 0.000001 BFGS: 53 15:48:27 -297.365746 0.000000 BFGS: 54 15:48:28 -297.365746 0.000000 BFGS: 55 15:48:28 -297.365746 0.000000 Minimization converged after 55 steps. Maximum force component: 3.4082150183133694e-09 eV/Angstrom Maximum stress component: 2.6783926207223023e-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 6.45024305e-36] [2.42263498e-36 6.67947418e-01 1.75769461e-34] [2.62797520e-35 3.32052582e-01 9.17058058e-35] [0.00000000e+00 7.64215048e-35 6.67947418e-01] [1.87663818e-35 2.67475267e-35 3.32052582e-01] [1.64827858e-01 5.00000000e-01 5.34950534e-35] [8.35172142e-01 5.00000000e-01 3.82107524e-35] [0.00000000e+00 1.64827858e-01 5.00000000e-01] [0.00000000e+00 8.35172142e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.64827858e-01] [5.00000000e-01 1.52843010e-35 8.35172142e-01] [5.00000000e-01 1.64827858e-01 0.00000000e+00] [5.00000000e-01 8.35172142e-01 6.11372039e-35] [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] [2.21887186e-36 5.00000000e-01 1.64827858e-01] [0.00000000e+00 6.65799893e-01 6.65799893e-01] [2.82187470e-36 3.34200107e-01 6.65799893e-01] [1.53384424e-36 6.65799893e-01 3.34200107e-01] [1.27048370e-37 3.34200107e-01 3.34200107e-01] [6.65799893e-01 0.00000000e+00 6.65799893e-01] [6.65799893e-01 3.82107524e-36 3.34200107e-01] [3.34200107e-01 0.00000000e+00 6.65799893e-01] [3.34200107e-01 0.00000000e+00 3.34200107e-01] [6.65799893e-01 6.65799893e-01 0.00000000e+00] [3.34200107e-01 6.65799893e-01 0.00000000e+00] [6.65799893e-01 3.34200107e-01 3.05686019e-35] [3.34200107e-01 3.34200107e-01 7.64215048e-36] [5.33775528e-36 8.37990914e-01 8.37990914e-01] [3.82110055e-36 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 7.64215048e-35 8.37990914e-01] [1.62009086e-01 0.00000000e+00 1.62009086e-01] [8.37990914e-01 8.37990914e-01 1.06990107e-34] [1.62009086e-01 8.37990914e-01 1.52843010e-34] [8.37990914e-01 1.62009086e-01 9.55268810e-36] [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] [4.34405961e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.64215048e-36] [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([[12.600706756091366, 6.692271402083662e-32, -5.117714440878714e-32], [5.080913915538514e-32, 12.600706756091366, -1.202177399292807e-18], [5.110384440492979e-32, -1.2021773992929863e-18, 12.600706756091366]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.15019142e-09 -6.47148760e-33 8.73289560e-42] [ 2.15019142e-09 -6.47148758e-33 -8.73289560e-42] [-8.67009899e-42 -2.15019142e-09 2.05132112e-28] [ 3.23574380e-33 2.15019142e-09 -2.05146673e-28] [-6.47148760e-33 2.05140202e-28 -2.15019142e-09] [-6.47148758e-33 -2.05141820e-28 2.15019142e-09] [-5.19249180e-10 3.23574379e-32 2.10890474e-42] [ 5.19249180e-10 -1.29429752e-32 -2.10890475e-42] [-2.09374001e-42 -5.19249180e-10 4.95845557e-29] [ 2.09374001e-42 5.19249180e-10 -4.95619055e-29] [ 4.12557334e-32 4.95392553e-29 -5.19249180e-10] [-1.84032928e-32 -4.95392553e-29 5.19249180e-10] [-3.23574380e-33 -5.19249180e-10 4.95392553e-29] [-1.25385072e-32 5.19249180e-10 -4.95392553e-29] [-5.19249180e-10 -2.75774725e-42 2.10890475e-42] [ 5.19249180e-10 2.75774725e-42 -1.61787190e-32] [ 2.10588420e-42 -4.95457268e-29 5.19249180e-10] [-2.10588420e-42 4.95392553e-29 -5.19249180e-10] [-8.90477641e-42 -1.10100276e-09 -1.10100276e-09] [-2.57502456e-44 1.10100276e-09 -1.10100276e-09] [ 2.57502456e-44 -1.10100276e-09 1.10100276e-09] [ 8.90477641e-42 1.10100276e-09 1.10100276e-09] [-1.10100276e-09 1.05041778e-28 -1.10100276e-09] [-1.10100276e-09 -1.05041778e-28 1.10100276e-09] [ 1.10100276e-09 1.05041778e-28 -1.10100276e-09] [ 1.10100276e-09 -1.05041778e-28 1.10100276e-09] [-1.10100276e-09 -1.10100276e-09 1.05041778e-28] [ 1.10100276e-09 -1.10100276e-09 1.05041778e-28] [-1.10100276e-09 1.10100276e-09 -1.05041778e-28] [ 1.10100276e-09 1.10100276e-09 -1.05041778e-28] [-6.47148759e-33 -2.75234580e-10 -2.75234580e-10] [-1.29429752e-32 2.75234580e-10 -2.75234580e-10] [ 6.43718460e-45 -2.75234580e-10 2.75234580e-10] [-1.29429752e-32 2.75234580e-10 2.75234580e-10] [-2.75234580e-10 2.62686146e-29 -2.75234580e-10] [-2.75234580e-10 -2.62847933e-29 2.75234580e-10] [ 2.75234580e-10 2.62637610e-29 -2.75234580e-10] [ 2.75234580e-10 -2.62718503e-29 2.75234580e-10] [-2.75234580e-10 -2.75234580e-10 2.62653788e-29] [ 2.75234580e-10 -2.75234580e-10 2.62427286e-29] [-2.75234580e-10 2.75234580e-10 -2.62548627e-29] [ 2.75234580e-10 2.75234580e-10 -2.62645699e-29] [-1.29429752e-32 3.40821502e-09 -2.86969516e-09] [-1.29429752e-32 -3.40821502e-09 -2.86969516e-09] [-1.29429752e-32 3.40821502e-09 2.86969516e-09] [ 6.47148759e-32 -3.40821502e-09 2.86969516e-09] [-2.86969516e-09 -3.25162639e-28 3.40821502e-09] [-2.86969516e-09 3.25162639e-28 -3.40821502e-09] [ 2.86969516e-09 -3.25175582e-28 3.40821502e-09] [ 2.86969516e-09 3.25240297e-28 -3.40821502e-09] [ 3.40821502e-09 -2.86969516e-09 2.73771912e-28] [-3.40821502e-09 -2.86969516e-09 2.73771912e-28] [ 3.40821502e-09 2.86969516e-09 -2.73784855e-28] [-3.40821502e-09 2.86969516e-09 -2.73810741e-28] [ 3.40821502e-09 -2.73758969e-28 2.86969516e-09] [-3.40821502e-09 -2.73758969e-28 2.86969516e-09] [ 3.40821502e-09 2.73758969e-28 -2.86969516e-09] [-3.40821502e-09 2.73758969e-28 -2.86969516e-09] [-5.17719007e-32 -2.86969516e-09 -3.40821502e-09] [-1.29429752e-32 -2.86969516e-09 3.40821502e-09] [-3.88289255e-32 2.86969516e-09 -3.40821502e-09] [ 6.47148759e-32 2.86969516e-09 3.40821502e-09] [-2.86969516e-09 3.40821502e-09 -3.25188525e-28] [-2.86969516e-09 -3.40821502e-09 3.25084982e-28] [ 2.86969516e-09 3.40821502e-09 -3.25084982e-28] [ 2.86969516e-09 -3.40821502e-09 3.25136753e-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] [ 3.03185350e-10 1.61022607e-42 -1.23137223e-42] [-3.03185350e-10 -1.61022607e-42 1.23137223e-42] [ 1.22251767e-42 3.03185350e-10 -2.89255660e-29] [-1.22251767e-42 -3.03185350e-10 2.89255660e-29] [ 1.22960856e-42 -2.89255660e-29 3.03185350e-10] [-1.22960856e-42 2.89255660e-29 -3.03185350e-10] [ 3.07580199e-09 3.07580199e-09 3.07580199e-09] [-3.07580199e-09 -3.07580199e-09 3.07580199e-09] [-3.07580199e-09 3.07580199e-09 -3.07580199e-09] [ 3.07580199e-09 -3.07580199e-09 -3.07580199e-09] [ 3.07580199e-09 3.07580199e-09 -3.07580199e-09] [-3.07580199e-09 -3.07580199e-09 -3.07580199e-09] [ 3.07580199e-09 -3.07580199e-09 3.07580199e-09] [-3.07580199e-09 3.07580199e-09 3.07580199e-09] [ 1.46584407e-09 1.46584407e-09 -6.24374950e-10] [-1.46584407e-09 -1.46584407e-09 -6.24374950e-10] [-1.46584407e-09 1.46584407e-09 6.24374950e-10] [ 1.46584407e-09 -1.46584407e-09 6.24374950e-10] [-6.24374950e-10 1.46584407e-09 1.46584407e-09] [-6.24374950e-10 -1.46584407e-09 -1.46584407e-09] [ 6.24374950e-10 -1.46584407e-09 1.46584407e-09] [ 6.24374950e-10 1.46584407e-09 -1.46584407e-09] [ 1.46584407e-09 -6.24374950e-10 1.46584407e-09] [-1.46584407e-09 -6.24374950e-10 -1.46584407e-09] [ 1.46584407e-09 6.24374950e-10 -1.46584407e-09] [-1.46584407e-09 6.24374950e-10 1.46584407e-09] [ 1.46584407e-09 1.46584407e-09 6.24374950e-10] [-1.46584407e-09 -1.46584407e-09 6.24374950e-10] [ 1.46584407e-09 -1.46584407e-09 -6.24374950e-10] [-1.46584407e-09 1.46584407e-09 -6.24374950e-10] [ 1.46584407e-09 -6.24374950e-10 -1.46584407e-09] [-1.46584407e-09 -6.24374950e-10 1.46584407e-09] [-1.46584407e-09 6.24374950e-10 -1.46584407e-09] [ 1.46584407e-09 6.24374950e-10 1.46584407e-09] [-6.24374950e-10 1.46584407e-09 -1.46584407e-09] [-6.24374950e-10 -1.46584407e-09 1.46584407e-09] [ 6.24374950e-10 1.46584407e-09 1.46584407e-09] [ 6.24374950e-10 -1.46584407e-09 -1.46584407e-09]] stress = [ 2.67839262e-12 2.67839262e-12 2.67839262e-12 -2.05286243e-31 -1.33638236e-51 1.54538135e-60] 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