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 18:49:06 -6.234836 1.7141 BFGS: 1 18:49:06 -6.336964 1.7287 BFGS: 2 18:49:07 -6.547772 1.7499 BFGS: 3 18:49:07 -6.760858 1.7584 BFGS: 4 18:49:07 -6.975094 1.7512 BFGS: 5 18:49:07 -7.189548 1.7300 BFGS: 6 18:49:07 -7.402377 1.6808 BFGS: 7 18:49:07 -7.612241 1.6050 BFGS: 8 18:49:07 -7.817593 1.4984 BFGS: 9 18:49:07 -8.016863 1.4180 BFGS: 10 18:49:07 -8.208685 1.3747 BFGS: 11 18:49:07 -8.392283 1.3232 BFGS: 12 18:49:07 -8.564759 1.2429 BFGS: 13 18:49:07 -8.718142 1.1402 BFGS: 14 18:49:07 -8.852173 1.0054 BFGS: 15 18:49:07 -8.965128 0.8322 BFGS: 16 18:49:07 -9.052428 0.6072 BFGS: 17 18:49:07 -9.106568 0.5360 BFGS: 18 18:49:07 -9.121372 0.5677 BFGS: 19 18:49:07 -9.127081 0.4724 BFGS: 20 18:49:07 -9.143306 0.2608 BFGS: 21 18:49:07 -9.153960 0.3660 BFGS: 22 18:49:07 -9.169562 0.4510 BFGS: 23 18:49:07 -9.187775 0.5112 BFGS: 24 18:49:07 -9.207581 0.5597 BFGS: 25 18:49:07 -9.229005 0.6038 BFGS: 26 18:49:07 -9.251750 0.6453 BFGS: 27 18:49:07 -9.275467 0.6870 BFGS: 28 18:49:07 -9.299807 0.7305 BFGS: 29 18:49:07 -9.323311 0.7821 BFGS: 30 18:49:07 -9.343269 0.8157 BFGS: 31 18:49:07 -9.404967 0.4149 BFGS: 32 18:49:07 -9.455683 0.4968 BFGS: 33 18:49:07 -9.508000 0.5869 BFGS: 34 18:49:07 -9.564622 0.6788 BFGS: 35 18:49:07 -9.628001 0.7807 BFGS: 36 18:49:07 -9.704594 0.8874 BFGS: 37 18:49:07 -9.795186 0.9925 BFGS: 38 18:49:07 -9.899281 1.1043 BFGS: 39 18:49:07 -10.015785 1.2174 BFGS: 40 18:49:08 -10.147971 1.3286 BFGS: 41 18:49:08 -10.299614 1.4455 BFGS: 42 18:49:08 -10.474692 1.5683 BFGS: 43 18:49:08 -10.678007 1.6988 BFGS: 44 18:49:08 -10.915044 1.8402 BFGS: 45 18:49:08 -11.192032 1.9949 BFGS: 46 18:49:08 -11.516054 2.1659 BFGS: 47 18:49:08 -11.894973 2.3570 BFGS: 48 18:49:08 -12.337421 2.5801 BFGS: 49 18:49:08 -12.851475 3.0521 BFGS: 50 18:49:08 -13.443306 4.0372 BFGS: 51 18:49:08 -14.118173 5.2111 BFGS: 52 18:49:08 -14.877552 6.5679 BFGS: 53 18:49:08 -15.715846 8.0797 BFGS: 54 18:49:08 -16.622315 9.6897 BFGS: 55 18:49:08 -17.576914 11.3005 BFGS: 56 18:49:08 -18.549349 12.7695 BFGS: 57 18:49:08 -19.502548 13.8987 BFGS: 58 18:49:08 -20.421383 14.4074 BFGS: 59 18:49:08 -21.200160 13.7887 BFGS: 60 18:49:08 -21.765762 11.7535 BFGS: 61 18:49:08 -22.149332 8.0323 BFGS: 62 18:49:08 -22.326658 2.8931 BFGS: 63 18:49:08 -22.348338 1.8489 BFGS: 64 18:49:08 -22.352053 1.5385 BFGS: 65 18:49:08 -22.353814 1.5203 BFGS: 66 18:49:08 -22.388343 2.2564 BFGS: 67 18:49:09 -22.425054 3.0641 BFGS: 68 18:49:09 -22.473769 3.1526 BFGS: 69 18:49:09 -22.516590 2.0059 BFGS: 70 18:49:09 -22.531564 0.4160 BFGS: 71 18:49:09 -22.532203 0.0263 BFGS: 72 18:49:09 -22.532226 0.0040 BFGS: 73 18:49:09 -22.532227 0.0005 BFGS: 74 18:49:09 -22.532227 0.0000 BFGS: 75 18:49:09 -22.532227 0.0000 BFGS: 76 18:49:09 -22.532227 0.0000 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