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 15:27:03 -18.918517 2.215873 BFGS: 1 15:27:03 -19.129350 2.224137 BFGS: 2 15:27:03 -19.463829 2.235159 BFGS: 3 15:27:03 -19.799761 2.243454 BFGS: 4 15:27:03 -20.136714 2.248729 BFGS: 5 15:27:03 -20.474213 2.250664 BFGS: 6 15:27:03 -20.811729 2.248914 BFGS: 7 15:27:03 -21.148684 2.243101 BFGS: 8 15:27:03 -21.484436 2.232820 BFGS: 9 15:27:03 -21.818284 2.217629 BFGS: 10 15:27:03 -22.149456 2.197048 BFGS: 11 15:27:03 -22.477345 2.186925 BFGS: 12 15:27:03 -22.803161 2.155785 BFGS: 13 15:27:03 -23.123661 2.116312 BFGS: 14 15:27:03 -23.437669 2.069117 BFGS: 15 15:27:03 -23.743974 2.013484 BFGS: 16 15:27:03 -24.041254 1.948637 BFGS: 17 15:27:03 -24.328063 1.873736 BFGS: 18 15:27:03 -24.602826 1.787868 BFGS: 19 15:27:03 -24.863826 1.690046 BFGS: 20 15:27:03 -25.109189 1.579197 BFGS: 21 15:27:03 -25.336875 1.454161 BFGS: 22 15:27:03 -25.544726 1.314138 BFGS: 23 15:27:03 -25.730270 1.156858 BFGS: 24 15:27:03 -25.890869 0.981285 BFGS: 25 15:27:04 -26.023661 0.785815 BFGS: 26 15:27:04 -26.125532 0.568705 BFGS: 27 15:27:04 -26.193096 0.328066 BFGS: 28 15:27:04 -26.222673 0.061849 BFGS: 29 15:27:04 -26.223687 0.003895 BFGS: 30 15:27:04 -26.223691 0.000042 BFGS: 31 15:27:04 -26.223691 0.000000 BFGS: 32 15:27:04 -26.223691 0.000000 Minimization converged after 32 steps. Maximum force component: 1.614482123388952e-31 eV/Angstrom Maximum stress component: 1.1926499216881704e-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, 3.393372642954361e-32, 1.2929997930747315e-32], [3.6412772643920614e-32, 5.613529324173946, 3.9922993629443866e-18], [-1.2197004345092787e-32, 3.992299362944407e-18, 5.613529324173946]]) forces = [[ 1.44150190e-32 2.88300379e-32 -1.61448212e-31] [-8.07241062e-32 -6.63090872e-32 -1.26852167e-31] [ 1.80187737e-32 5.18940683e-32 1.32618174e-31] [-9.22561213e-32 -4.03620531e-32 1.15320152e-31] [ 2.88300379e-32 5.18940683e-32 6.91920910e-32] [-2.45055322e-32 -4.61280607e-32 6.91920910e-32] [-5.47770720e-32 -5.47770720e-32 -4.54073097e-32] [ 3.56771719e-32 9.22561213e-32 -1.52799201e-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 = [-1.19264992e-14 -1.19264992e-14 -1.19264992e-14 -2.27316725e-33 -5.21539498e-34 1.63904503e-52] energy per atom = -2.185307593345279 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0