element(s): ['H', 'Mg'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4855', '0.66913388', '0.30486376'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Mg'] representative atom coordinates = [[0.30486376 0.30486376 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.4855, 0, 0], [0, 4.4855, 0], [0, 0, 3.0014]] ========================================= Step Time Energy fmax BFGS: 0 16:28:38 -6.234836 1.714070 BFGS: 1 16:28:38 -6.336964 1.728682 BFGS: 2 16:28:38 -6.547772 1.749864 BFGS: 3 16:28:38 -6.760858 1.758433 BFGS: 4 16:28:39 -6.975094 1.751223 BFGS: 5 16:28:39 -7.189548 1.729973 BFGS: 6 16:28:39 -7.402377 1.680790 BFGS: 7 16:28:39 -7.612241 1.605008 BFGS: 8 16:28:39 -7.817593 1.498448 BFGS: 9 16:28:39 -8.016863 1.417980 BFGS: 10 16:28:39 -8.208685 1.374681 BFGS: 11 16:28:39 -8.392283 1.323162 BFGS: 12 16:28:39 -8.564759 1.242901 BFGS: 13 16:28:39 -8.718142 1.140192 BFGS: 14 16:28:39 -8.852173 1.005352 BFGS: 15 16:28:39 -8.965128 0.832226 BFGS: 16 16:28:39 -9.052428 0.607245 BFGS: 17 16:28:39 -9.106568 0.535958 BFGS: 18 16:28:39 -9.121372 0.567698 BFGS: 19 16:28:39 -9.127081 0.472414 BFGS: 20 16:28:39 -9.143306 0.260830 BFGS: 21 16:28:40 -9.153960 0.366042 BFGS: 22 16:28:40 -9.169562 0.450954 BFGS: 23 16:28:40 -9.187775 0.511217 BFGS: 24 16:28:40 -9.207581 0.559685 BFGS: 25 16:28:40 -9.229005 0.603818 BFGS: 26 16:28:40 -9.251750 0.645339 BFGS: 27 16:28:40 -9.275467 0.686951 BFGS: 28 16:28:40 -9.299807 0.730547 BFGS: 29 16:28:40 -9.323311 0.782139 BFGS: 30 16:28:40 -9.343269 0.815663 BFGS: 31 16:28:40 -9.404967 0.414880 BFGS: 32 16:28:40 -9.455683 0.496821 BFGS: 33 16:28:40 -9.508000 0.586938 BFGS: 34 16:28:40 -9.564622 0.678842 BFGS: 35 16:28:40 -9.628001 0.780677 BFGS: 36 16:28:40 -9.704594 0.887390 BFGS: 37 16:28:40 -9.795186 0.992507 BFGS: 38 16:28:40 -9.899281 1.104323 BFGS: 39 16:28:40 -10.015785 1.217373 BFGS: 40 16:28:41 -10.147971 1.328569 BFGS: 41 16:28:41 -10.299614 1.445544 BFGS: 42 16:28:41 -10.474692 1.568293 BFGS: 43 16:28:41 -10.678007 1.698830 BFGS: 44 16:28:41 -10.915044 1.840157 BFGS: 45 16:28:41 -11.192032 1.994887 BFGS: 46 16:28:41 -11.516054 2.165894 BFGS: 47 16:28:41 -11.894973 2.357026 BFGS: 48 16:28:41 -12.337421 2.580122 BFGS: 49 16:28:41 -12.851475 3.052069 BFGS: 50 16:28:41 -13.443306 4.037233 BFGS: 51 16:28:41 -14.118173 5.211142 BFGS: 52 16:28:41 -14.877552 6.567904 BFGS: 53 16:28:41 -15.715846 8.079704 BFGS: 54 16:28:41 -16.622315 9.689690 BFGS: 55 16:28:41 -17.576914 11.300493 BFGS: 56 16:28:41 -18.549349 12.769544 BFGS: 57 16:28:41 -19.502548 13.898711 BFGS: 58 16:28:41 -20.421383 14.407439 BFGS: 59 16:28:41 -21.200160 13.788723 BFGS: 60 16:28:41 -21.765762 11.753527 BFGS: 61 16:28:41 -22.149332 8.032251 BFGS: 62 16:28:41 -22.326658 2.893134 BFGS: 63 16:28:41 -22.348338 1.848916 BFGS: 64 16:28:42 -22.352053 1.538491 BFGS: 65 16:28:42 -22.353814 1.520307 BFGS: 66 16:28:42 -22.388343 2.256370 BFGS: 67 16:28:42 -22.425054 3.064126 BFGS: 68 16:28:42 -22.473769 3.152644 BFGS: 69 16:28:42 -22.516590 2.005888 BFGS: 70 16:28:42 -22.531564 0.415994 BFGS: 71 16:28:42 -22.532203 0.026259 BFGS: 72 16:28:42 -22.532226 0.003953 BFGS: 73 16:28:42 -22.532227 0.000489 BFGS: 74 16:28:42 -22.532227 0.000007 BFGS: 75 16:28:42 -22.532227 0.000001 BFGS: 76 16:28:42 -22.532227 0.000000 Minimization converged after 76 steps. Maximum force component: 3.1202995615935032e-09 eV/Angstrom Maximum stress component: 6.32946441999098e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'Mg', 'Mg'] basis = [[4.20212224e-01 4.20212224e-01 5.01246103e-33] [5.79787776e-01 5.79787776e-01 0.00000000e+00] [7.97877763e-02 9.20212224e-01 5.00000000e-01] [9.20212224e-01 7.97877763e-02 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[2.7310074929737898, 4.147297008433934e-35, -1.442171917255707e-31], [9.314681204940026e-36, 2.731007492973792, -2.7637516247870462e-17], [-2.910149123423164e-33, -2.2273751217714014e-17, 3.3812100328258166]]) forces = [[-3.12029956e-09 -3.12029956e-09 3.15771121e-26] [ 3.12029956e-09 3.12029956e-09 -3.15771121e-26] [ 3.12029956e-09 -3.12029956e-09 3.15771121e-26] [-3.12029956e-09 3.12029956e-09 -3.15771121e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.32946442e-11 -6.32946442e-11 7.87243375e-12 4.16060769e-27 -2.00224251e-33 -7.83326291e-49] energy per atom = -3.7553712071739045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0