element(s): ['H', 'Mg'] 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: ['4.7288'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Mg'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.7288, 0, 0], [0, 4.7288, 0], [0, 0, 4.7288]] ========================================= Step Time Energy fmax BFGS: 0 16:09:05 -13.168496 1.788838 BFGS: 1 16:09:06 -13.306235 1.804443 BFGS: 2 16:09:06 -13.581034 1.847561 BFGS: 3 16:09:07 -13.860458 1.878047 BFGS: 4 16:09:08 -14.144430 1.908183 BFGS: 5 16:09:09 -14.432891 1.937872 BFGS: 6 16:09:10 -14.725764 1.967004 BFGS: 7 16:09:11 -15.022958 1.995460 BFGS: 8 16:09:12 -15.324361 2.023109 BFGS: 9 16:09:13 -15.629843 2.049808 BFGS: 10 16:09:14 -15.939248 2.075399 BFGS: 11 16:09:14 -16.252399 2.099710 BFGS: 12 16:09:15 -16.569088 2.122552 BFGS: 13 16:09:16 -16.889140 2.144375 BFGS: 14 16:09:17 -17.212267 2.163660 BFGS: 15 16:09:18 -17.538130 2.180797 BFGS: 16 16:09:19 -17.866386 2.195517 BFGS: 17 16:09:20 -18.198868 2.226697 BFGS: 18 16:09:21 -18.533631 2.236283 BFGS: 19 16:09:21 -18.869585 2.242507 BFGS: 20 16:09:22 -19.206196 2.244988 BFGS: 21 16:09:23 -19.542873 2.243308 BFGS: 22 16:09:24 -19.878958 2.237013 BFGS: 23 16:09:25 -20.213722 2.225608 BFGS: 24 16:09:26 -20.546460 2.209251 BFGS: 25 16:09:27 -20.876184 2.185979 BFGS: 26 16:09:28 -21.201910 2.155825 BFGS: 27 16:09:29 -21.522553 2.118090 BFGS: 28 16:09:30 -21.836920 2.072012 BFGS: 29 16:09:31 -22.143698 2.016758 BFGS: 30 16:09:32 -22.441443 1.951423 BFGS: 31 16:09:33 -22.731277 1.896762 BFGS: 32 16:09:34 -23.009364 1.808954 BFGS: 33 16:09:35 -23.273377 1.708581 BFGS: 34 16:09:36 -23.521182 1.592942 BFGS: 35 16:09:37 -23.750462 1.461345 BFGS: 36 16:09:38 -23.958712 1.312273 BFGS: 37 16:09:39 -24.143188 1.144072 BFGS: 38 16:09:41 -24.300887 0.954936 BFGS: 39 16:09:42 -24.428524 0.742899 BFGS: 40 16:09:43 -24.522504 0.505814 BFGS: 41 16:09:44 -24.579087 0.243594 BFGS: 42 16:09:45 -24.594366 0.028786 BFGS: 43 16:09:46 -24.594568 0.001286 BFGS: 44 16:09:47 -24.594568 0.000006 BFGS: 45 16:09:48 -24.594568 0.000000 Minimization converged after 45 steps. Maximum force component: 9.146551791198207e-31 eV/Angstrom Maximum stress component: 2.3542383127263893e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Mg', 'Mg', 'Mg', 'Mg'] 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. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[3.9141438570218035, -1.2221146631849968e-32, 3.917560946635361e-32], [-2.3165428403047811e-32, 3.9141438570218035, -2.3553408270244048e-17], [-3.914562912576437e-32, -2.3553408270243962e-17, 3.9141438570218035]]) forces = [[ 1.28654794e-31 -5.95028424e-31 4.96527097e-31] [-4.33456095e-33 7.12783997e-31 -7.44790646e-31] [ 2.71381207e-31 -5.74926113e-31 -5.14619178e-31] [ 1.60818493e-32 9.14655179e-31 5.95028424e-31] [-1.60818493e-31 -5.18639640e-31 8.20174314e-31] [ 1.65844071e-32 2.72135044e-31 -4.02046233e-31] [-1.12572945e-31 2.03284626e-31 2.55550637e-31] [-1.43480249e-31 -5.14619178e-31 -4.69640255e-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 = [-2.35423831e-10 -2.35423831e-10 -2.35423831e-10 -6.79171209e-29 -3.35224423e-35 1.96865417e-52] energy per atom = -2.0495473474328154 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0