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 15:16:56 -6.234836 1.714070 BFGS: 1 15:16:56 -6.336964 1.728682 BFGS: 2 15:16:56 -6.547772 1.749864 BFGS: 3 15:16:56 -6.760858 1.758433 BFGS: 4 15:16:56 -6.975094 1.751223 BFGS: 5 15:16:56 -7.189548 1.729973 BFGS: 6 15:16:56 -7.402377 1.680790 BFGS: 7 15:16:56 -7.612241 1.605008 BFGS: 8 15:16:56 -7.817593 1.498448 BFGS: 9 15:16:56 -8.016863 1.417980 BFGS: 10 15:16:56 -8.208685 1.374681 BFGS: 11 15:16:56 -8.392283 1.323162 BFGS: 12 15:16:56 -8.564759 1.242901 BFGS: 13 15:16:56 -8.718142 1.140192 BFGS: 14 15:16:56 -8.852173 1.005352 BFGS: 15 15:16:56 -8.965128 0.832226 BFGS: 16 15:16:56 -9.052428 0.607245 BFGS: 17 15:16:56 -9.106568 0.535958 BFGS: 18 15:16:56 -9.121372 0.567698 BFGS: 19 15:16:56 -9.127081 0.472414 BFGS: 20 15:16:56 -9.143306 0.260830 BFGS: 21 15:16:56 -9.153960 0.366042 BFGS: 22 15:16:56 -9.169562 0.450954 BFGS: 23 15:16:56 -9.187775 0.511217 BFGS: 24 15:16:56 -9.207581 0.559685 BFGS: 25 15:16:56 -9.229005 0.603818 BFGS: 26 15:16:57 -9.251750 0.645339 BFGS: 27 15:16:57 -9.275467 0.686951 BFGS: 28 15:16:57 -9.299807 0.730547 BFGS: 29 15:16:57 -9.323311 0.782139 BFGS: 30 15:16:57 -9.343269 0.815663 BFGS: 31 15:16:57 -9.404967 0.414880 BFGS: 32 15:16:57 -9.455683 0.496821 BFGS: 33 15:16:57 -9.508000 0.586938 BFGS: 34 15:16:57 -9.564622 0.678842 BFGS: 35 15:16:57 -9.628001 0.780677 BFGS: 36 15:16:57 -9.704594 0.887390 BFGS: 37 15:16:57 -9.795186 0.992507 BFGS: 38 15:16:57 -9.899281 1.104323 BFGS: 39 15:16:57 -10.015785 1.217373 BFGS: 40 15:16:57 -10.147971 1.328569 BFGS: 41 15:16:57 -10.299614 1.445544 BFGS: 42 15:16:57 -10.474692 1.568293 BFGS: 43 15:16:57 -10.678007 1.698830 BFGS: 44 15:16:57 -10.915044 1.840157 BFGS: 45 15:16:58 -11.192032 1.994887 BFGS: 46 15:16:58 -11.516054 2.165894 BFGS: 47 15:16:58 -11.894973 2.357026 BFGS: 48 15:16:58 -12.337421 2.580122 BFGS: 49 15:16:58 -12.851475 3.052069 BFGS: 50 15:16:58 -13.443306 4.037233 BFGS: 51 15:16:58 -14.118173 5.211142 BFGS: 52 15:16:58 -14.877552 6.567904 BFGS: 53 15:16:58 -15.715846 8.079704 BFGS: 54 15:16:58 -16.622315 9.689690 BFGS: 55 15:16:58 -17.576914 11.300493 BFGS: 56 15:16:58 -18.549349 12.769544 BFGS: 57 15:16:58 -19.502548 13.898711 BFGS: 58 15:16:58 -20.421383 14.407439 BFGS: 59 15:16:58 -21.200160 13.788723 BFGS: 60 15:16:58 -21.765762 11.753527 BFGS: 61 15:16:58 -22.149332 8.032251 BFGS: 62 15:16:58 -22.326658 2.893134 BFGS: 63 15:16:58 -22.348338 1.848916 BFGS: 64 15:16:58 -22.352053 1.538491 BFGS: 65 15:16:58 -22.353814 1.520307 BFGS: 66 15:16:58 -22.388343 2.256371 BFGS: 67 15:16:58 -22.425054 3.064126 BFGS: 68 15:16:58 -22.473769 3.152644 BFGS: 69 15:16:58 -22.516590 2.005888 BFGS: 70 15:16:59 -22.531564 0.415994 BFGS: 71 15:16:59 -22.532203 0.026259 BFGS: 72 15:16:59 -22.532226 0.003953 BFGS: 73 15:16:59 -22.532227 0.000489 BFGS: 74 15:16:59 -22.532227 0.000007 BFGS: 75 15:16:59 -22.532227 0.000001 BFGS: 76 15:16:59 -22.532227 0.000000 Minimization converged after 76 steps. Maximum force component: 3.1202487760837645e-09 eV/Angstrom Maximum stress component: 6.32940419587807e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'Mg', 'Mg'] basis = [[4.20212224e-01 4.20212224e-01 1.64044179e-32] [5.79787776e-01 5.79787776e-01 7.29085240e-33] [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([[2.7310074929737906, -3.466151235293809e-35, -1.3516842181828894e-31], [-5.123221728482755e-36, 2.7310074929737906, -9.715880186138489e-17], [-3.772645149390194e-32, -5.4759930525002354e-17, 3.3812100328258174]]) forces = [[-3.12024878e-09 -3.12024878e-09 1.11006518e-25] [ 3.12024878e-09 3.12024878e-09 -1.11006518e-25] [ 3.12024878e-09 -3.12024878e-09 1.11006518e-25] [-3.12024878e-09 3.12024878e-09 -1.11006518e-25] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.32940420e-11 -6.32940420e-11 7.87566344e-12 8.92339786e-27 3.33707084e-34 1.37608788e-49] energy per atom = -3.755371207173905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0