element(s): ['Mg', 'Si'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0207', '0.59828792', '1.1449001', '0.14113347', '0.93929393', '0.034000586', '0.33204957', '0.75253352', '0.8745919'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Si'] representative atom coordinates = [[0.14113347 0.25 0.93929393] [0.03400059 0.25 0.33204957] [0.75253352 0.25 0.8745919 ]] spacegroup = 62 cell = [[7.0207, 0, 0], [0, 4.2004, 0], [0, 0, 8.038]] ========================================= Step Time Energy fmax BFGS: 0 09:59:08 -19.855460 2.495931 BFGS: 1 09:59:08 -20.110288 2.517517 BFGS: 2 09:59:09 -20.469443 2.547383 BFGS: 3 09:59:09 -20.830521 2.573954 BFGS: 4 09:59:09 -21.193156 2.598195 BFGS: 5 09:59:09 -21.557255 2.619885 BFGS: 6 09:59:09 -21.922555 2.638877 BFGS: 7 09:59:09 -22.288292 2.655229 BFGS: 8 09:59:09 -22.654414 2.672133 BFGS: 9 09:59:09 -23.021166 2.694656 BFGS: 10 09:59:09 -23.386788 2.702544 BFGS: 11 09:59:09 -23.751643 2.705578 BFGS: 12 09:59:09 -24.115347 2.704244 BFGS: 13 09:59:09 -24.477780 2.708815 BFGS: 14 09:59:09 -24.837434 2.698160 BFGS: 15 09:59:09 -25.194239 2.691568 BFGS: 16 09:59:09 -25.547697 2.670671 BFGS: 17 09:59:09 -25.896490 2.644384 BFGS: 18 09:59:09 -26.239766 2.612401 BFGS: 19 09:59:09 -26.576896 2.575007 BFGS: 20 09:59:09 -26.906493 2.528998 BFGS: 21 09:59:09 -27.227580 2.476654 BFGS: 22 09:59:10 -27.539114 2.418087 BFGS: 23 09:59:10 -27.839807 2.350710 BFGS: 24 09:59:10 -28.128591 2.275319 BFGS: 25 09:59:10 -28.404258 2.192031 BFGS: 26 09:59:10 -28.665630 2.101452 BFGS: 27 09:59:10 -28.911551 2.002448 BFGS: 28 09:59:10 -29.141167 1.894795 BFGS: 29 09:59:10 -29.353541 1.780508 BFGS: 30 09:59:10 -29.548157 1.657420 BFGS: 31 09:59:10 -29.724434 1.528112 BFGS: 32 09:59:10 -29.882410 1.392234 BFGS: 33 09:59:10 -30.022681 1.251988 BFGS: 34 09:59:10 -30.146241 1.110840 BFGS: 35 09:59:10 -30.254854 0.970755 BFGS: 36 09:59:10 -30.351118 0.943048 BFGS: 37 09:59:10 -30.438284 1.158192 BFGS: 38 09:59:10 -30.519740 1.361726 BFGS: 39 09:59:10 -30.599292 1.546782 BFGS: 40 09:59:10 -30.679472 1.713825 BFGS: 41 09:59:11 -30.762664 1.855667 BFGS: 42 09:59:11 -30.849860 1.978891 BFGS: 43 09:59:11 -30.941847 2.078641 BFGS: 44 09:59:11 -31.038573 2.157306 BFGS: 45 09:59:11 -31.139822 2.214947 BFGS: 46 09:59:11 -31.245167 2.255102 BFGS: 47 09:59:11 -31.354137 2.279409 BFGS: 48 09:59:12 -31.466632 2.288698 BFGS: 49 09:59:12 -31.581824 2.285311 BFGS: 50 09:59:12 -31.699701 2.270325 BFGS: 51 09:59:12 -31.819975 2.283938 BFGS: 52 09:59:13 -31.942327 2.408990 BFGS: 53 09:59:13 -32.066664 2.533306 BFGS: 54 09:59:13 -32.192836 2.657796 BFGS: 55 09:59:13 -32.320746 2.782200 BFGS: 56 09:59:13 -32.450228 2.907390 BFGS: 57 09:59:13 -32.581253 3.033611 BFGS: 58 09:59:14 -32.713807 3.161394 BFGS: 59 09:59:14 -32.848368 3.289754 BFGS: 60 09:59:14 -32.983322 3.421144 BFGS: 61 09:59:15 -33.119309 3.554610 BFGS: 62 09:59:15 -33.257185 3.682027 BFGS: 63 09:59:16 -33.395459 3.817937 BFGS: 64 09:59:16 -33.535539 3.952662 BFGS: 65 09:59:16 -33.677004 4.086021 BFGS: 66 09:59:16 -33.820319 4.216077 BFGS: 67 09:59:17 -33.965930 4.340339 BFGS: 68 09:59:17 -34.113844 4.457036 BFGS: 69 09:59:17 -34.264476 4.566452 BFGS: 70 09:59:17 -34.418044 4.657679 BFGS: 71 09:59:18 -34.575141 4.730899 BFGS: 72 09:59:18 -34.736620 4.774095 BFGS: 73 09:59:18 -34.903038 4.780729 BFGS: 74 09:59:18 -35.076855 4.731840 BFGS: 75 09:59:19 -35.260289 4.605980 BFGS: 76 09:59:19 -35.461481 4.345866 BFGS: 77 09:59:19 -35.632881 3.985956 BFGS: 78 09:59:19 -35.783049 3.540380 BFGS: 79 09:59:19 -35.919255 3.044503 BFGS: 80 09:59:20 -36.041001 2.515427 BFGS: 81 09:59:20 -36.147152 1.976778 BFGS: 82 09:59:20 -36.242431 1.700939 BFGS: 83 09:59:20 -36.340680 1.932819 BFGS: 84 09:59:21 -36.460360 2.140612 BFGS: 85 09:59:21 -36.606796 2.318908 BFGS: 86 09:59:21 -36.763738 2.466604 BFGS: 87 09:59:22 -36.957840 2.584686 BFGS: 88 09:59:22 -37.212259 2.662918 BFGS: 89 09:59:22 -37.536515 2.685428 BFGS: 90 09:59:22 -37.911429 2.659923 BFGS: 91 09:59:22 -38.322205 2.719491 BFGS: 92 09:59:23 -38.741718 2.928010 BFGS: 93 09:59:23 -39.136958 3.009877 BFGS: 94 09:59:23 -39.478390 2.903438 BFGS: 95 09:59:23 -39.750888 2.534601 BFGS: 96 09:59:23 -40.027837 2.183073 BFGS: 97 09:59:24 -40.383798 2.091025 BFGS: 98 09:59:24 -40.799001 2.137729 BFGS: 99 09:59:24 -41.230903 2.295421 BFGS: 100 09:59:24 -41.593425 2.398348 BFGS: 101 09:59:24 -41.840476 2.429188 BFGS: 102 09:59:25 -42.036198 2.407055 BFGS: 103 09:59:25 -42.202350 2.350884 BFGS: 104 09:59:25 -42.356501 2.278048 BFGS: 105 09:59:25 -42.511292 2.191979 BFGS: 106 09:59:26 -42.670471 2.103717 BFGS: 107 09:59:26 -42.833543 1.999234 BFGS: 108 09:59:26 -42.999914 1.882605 BFGS: 109 09:59:27 -43.167449 1.854276 BFGS: 110 09:59:27 -43.333955 1.830960 BFGS: 111 09:59:27 -43.497150 1.765979 BFGS: 112 09:59:28 -43.653239 1.676472 BFGS: 113 09:59:28 -43.800283 1.548013 BFGS: 114 09:59:28 -43.935047 1.378218 BFGS: 115 09:59:29 -44.054257 1.160454 BFGS: 116 09:59:29 -44.154400 0.964740 BFGS: 117 09:59:29 -44.232551 0.885154 BFGS: 118 09:59:29 -44.286930 0.732514 BFGS: 119 09:59:30 -44.313933 0.542188 BFGS: 120 09:59:30 -44.340710 0.372736 BFGS: 121 09:59:31 -44.353980 0.276411 BFGS: 122 09:59:31 -44.357133 0.265213 BFGS: 123 09:59:31 -44.358526 0.280368 BFGS: 124 09:59:32 -44.359642 0.270814 BFGS: 125 09:59:32 -44.361152 0.245394 BFGS: 126 09:59:33 -44.363936 0.200012 BFGS: 127 09:59:33 -44.369236 0.191213 BFGS: 128 09:59:33 -44.378178 0.210798 BFGS: 129 09:59:34 -44.388065 0.183487 BFGS: 130 09:59:34 -44.397974 0.140902 BFGS: 131 09:59:35 -44.405558 0.114402 BFGS: 132 09:59:35 -44.408007 0.067839 BFGS: 133 09:59:36 -44.408456 0.043596 BFGS: 134 09:59:36 -44.408790 0.032130 BFGS: 135 09:59:37 -44.408933 0.018415 BFGS: 136 09:59:37 -44.409004 0.015760 BFGS: 137 09:59:37 -44.409032 0.015668 BFGS: 138 09:59:37 -44.409054 0.012349 BFGS: 139 09:59:37 -44.409077 0.011448 BFGS: 140 09:59:38 -44.409100 0.010284 BFGS: 141 09:59:38 -44.409113 0.004493 BFGS: 142 09:59:38 -44.409116 0.000773 BFGS: 143 09:59:38 -44.409116 0.000280 BFGS: 144 09:59:39 -44.409116 0.000183 BFGS: 145 09:59:39 -44.409116 0.000033 BFGS: 146 09:59:39 -44.409116 0.000008 BFGS: 147 09:59:39 -44.409116 0.000001 BFGS: 148 09:59:39 -44.409116 0.000000 BFGS: 149 09:59:40 -44.409116 0.000000 BFGS: 150 09:59:40 -44.409116 0.000000 BFGS: 151 09:59:40 -44.409116 0.000000 Minimization converged after 151 steps. Maximum force component: 5.300768966606055e-09 eV/Angstrom Maximum stress component: 3.712077660659013e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si'] basis = [[0.12051465 0.25 0.91449773] [0.37948535 0.75 0.41449773] [0.87948535 0.75 0.08550227] [0.62051465 0.25 0.58550227] [0.14024543 0.25 0.24520225] [0.35975457 0.75 0.74520225] [0.85975457 0.75 0.75479775] [0.64024543 0.25 0.25479775] [0.60211827 0.25 0.92818636] [0.89788173 0.75 0.42818636] [0.39788173 0.75 0.07181364] [0.10211827 0.25 0.57181364]] cellpar = Cell([[5.117696951916293, -1.4436432354415938e-35, 0.0], [2.5206645871170363e-37, 3.2902129253780843, 0.0], [0.0, 0.0, 7.605489498566891]]) forces = [[-3.26922931e-09 6.48880087e-31 1.54803430e-09] [ 3.26922931e-09 6.48880087e-31 1.54803430e-09] [ 3.26922931e-09 -6.48880087e-31 -1.54803430e-09] [-3.26922931e-09 6.48880087e-31 -1.54803430e-09] [ 4.26246828e-09 6.48880087e-31 -3.52160816e-09] [-4.26246828e-09 1.20239310e-44 -3.52160816e-09] [-4.26246828e-09 -6.48880087e-31 3.52160816e-09] [ 4.26246828e-09 1.29776017e-30 3.52160816e-09] [ 4.08724381e-09 -1.15296430e-44 -5.30076897e-09] [-4.08724381e-09 -2.59552035e-30 -5.30076897e-09] [-4.08724381e-09 1.15296430e-44 5.30076897e-09] [ 4.08724381e-09 -2.59552035e-30 5.30076897e-09]] stress = [ 3.71207766e-10 2.03945750e-10 -1.29824612e-10 0.00000000e+00 0.00000000e+00 -2.34245830e-32] energy per atom = -3.7007596935192044 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0