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 14:46:50 -13.168496 1.7888 BFGS: 1 14:46:50 -13.306235 1.8044 BFGS: 2 14:46:50 -13.581034 1.8476 BFGS: 3 14:46:50 -13.860458 1.8780 BFGS: 4 14:46:50 -14.144430 1.9082 BFGS: 5 14:46:50 -14.432891 1.9379 BFGS: 6 14:46:50 -14.725764 1.9670 BFGS: 7 14:46:50 -15.022958 1.9955 BFGS: 8 14:46:50 -15.324361 2.0231 BFGS: 9 14:46:50 -15.629843 2.0498 BFGS: 10 14:46:50 -15.939248 2.0754 BFGS: 11 14:46:51 -16.252399 2.0997 BFGS: 12 14:46:51 -16.569088 2.1226 BFGS: 13 14:46:51 -16.889140 2.1444 BFGS: 14 14:46:51 -17.212267 2.1637 BFGS: 15 14:46:51 -17.538130 2.1808 BFGS: 16 14:46:51 -17.866386 2.1955 BFGS: 17 14:46:51 -18.198868 2.2267 BFGS: 18 14:46:51 -18.533631 2.2363 BFGS: 19 14:46:51 -18.869585 2.2425 BFGS: 20 14:46:51 -19.206196 2.2450 BFGS: 21 14:46:51 -19.542873 2.2433 BFGS: 22 14:46:51 -19.878958 2.2370 BFGS: 23 14:46:51 -20.213722 2.2256 BFGS: 24 14:46:51 -20.546460 2.2093 BFGS: 25 14:46:51 -20.876184 2.1860 BFGS: 26 14:46:51 -21.201910 2.1558 BFGS: 27 14:46:51 -21.522553 2.1181 BFGS: 28 14:46:51 -21.836920 2.0720 BFGS: 29 14:46:51 -22.143698 2.0168 BFGS: 30 14:46:51 -22.441443 1.9514 BFGS: 31 14:46:52 -22.731277 1.8968 BFGS: 32 14:46:52 -23.009364 1.8090 BFGS: 33 14:46:52 -23.273377 1.7086 BFGS: 34 14:46:52 -23.521182 1.5929 BFGS: 35 14:46:52 -23.750462 1.4613 BFGS: 36 14:46:52 -23.958712 1.3123 BFGS: 37 14:46:52 -24.143188 1.1441 BFGS: 38 14:46:52 -24.300887 0.9549 BFGS: 39 14:46:52 -24.428524 0.7429 BFGS: 40 14:46:52 -24.522504 0.5058 BFGS: 41 14:46:52 -24.579087 0.2436 BFGS: 42 14:46:52 -24.594366 0.0288 BFGS: 43 14:46:52 -24.594568 0.0013 BFGS: 44 14:46:52 -24.594568 0.0000 BFGS: 45 14:46:52 -24.594568 0.0000 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