element(s): ['Mg', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3505'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[6.3505, 0, 0], [0, 6.3505, 0], [0, 0, 6.3505]] ========================================= Step Time Energy fmax BFGS: 0 16:09:02 -18.918517 2.215873 BFGS: 1 16:09:02 -19.129350 2.224137 BFGS: 2 16:09:02 -19.463829 2.235159 BFGS: 3 16:09:02 -19.799761 2.243454 BFGS: 4 16:09:02 -20.136714 2.248729 BFGS: 5 16:09:02 -20.474213 2.250664 BFGS: 6 16:09:02 -20.811729 2.248914 BFGS: 7 16:09:02 -21.148684 2.243101 BFGS: 8 16:09:02 -21.484436 2.232820 BFGS: 9 16:09:02 -21.818284 2.217629 BFGS: 10 16:09:02 -22.149456 2.197048 BFGS: 11 16:09:02 -22.477345 2.186925 BFGS: 12 16:09:02 -22.803161 2.155785 BFGS: 13 16:09:02 -23.123661 2.116312 BFGS: 14 16:09:02 -23.437669 2.069117 BFGS: 15 16:09:02 -23.743974 2.013484 BFGS: 16 16:09:02 -24.041254 1.948637 BFGS: 17 16:09:03 -24.328063 1.873736 BFGS: 18 16:09:03 -24.602826 1.787868 BFGS: 19 16:09:03 -24.863826 1.690046 BFGS: 20 16:09:03 -25.109189 1.579197 BFGS: 21 16:09:03 -25.336875 1.454161 BFGS: 22 16:09:03 -25.544726 1.314138 BFGS: 23 16:09:03 -25.730270 1.156858 BFGS: 24 16:09:03 -25.890869 0.981285 BFGS: 25 16:09:03 -26.023661 0.785815 BFGS: 26 16:09:03 -26.125532 0.568705 BFGS: 27 16:09:03 -26.193096 0.328066 BFGS: 28 16:09:03 -26.222673 0.061849 BFGS: 29 16:09:03 -26.223687 0.003895 BFGS: 30 16:09:03 -26.223691 0.000042 BFGS: 31 16:09:03 -26.223691 0.000000 BFGS: 32 16:09:03 -26.223691 0.000000 Minimization converged after 32 steps. Maximum force component: 2.069996722487978e-30 eV/Angstrom Maximum stress component: 1.1857826263885296e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [0.25 0.25 0.75] [0.75 0.75 0.75] [0.25 0.75 0.25] [0.75 0.25 0.25] [0. 1. 1. ] [0. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ]] cellpar = Cell([[5.613529324173946, -3.4089269653233294e-33, 1.412619402045462e-32], [-1.2442174745857796e-32, 5.613529324173946, -2.464331215780803e-17], [-1.356205807110896e-32, -2.4643312157808e-17, 5.613529324173946]]) forces = [[-1.78746235e-31 -3.80556501e-31 -5.82366766e-31] [ 3.54609466e-31 2.06999672e-30 -1.28005368e-30] [ 1.16761654e-31 -6.91920910e-32 1.26852167e-30] [ 2.47938326e-31 1.84512243e-30 4.49748592e-31] [-4.26684561e-31 -1.90278250e-30 8.07241062e-31] [ 5.34797203e-31 1.48186395e-30 5.99664789e-31] [ 2.88300379e-31 1.17338254e-30 -6.50117355e-31] [-5.05967165e-31 -1.82205840e-30 -1.62889714e-31] [ 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.18578263e-14 -1.18578263e-14 -1.18578263e-14 1.10896376e-31 3.71596893e-33 -8.23915091e-50] energy per atom = -2.18530759334528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0