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 11:58:55 -19.855460 2.495931 BFGS: 1 11:58:56 -20.110288 2.517517 BFGS: 2 11:58:56 -20.469443 2.547383 BFGS: 3 11:58:56 -20.830521 2.573954 BFGS: 4 11:58:56 -21.193156 2.598195 BFGS: 5 11:58:57 -21.557255 2.619885 BFGS: 6 11:58:57 -21.922555 2.638877 BFGS: 7 11:58:57 -22.288292 2.655229 BFGS: 8 11:58:58 -22.654414 2.672133 BFGS: 9 11:58:58 -23.021166 2.694656 BFGS: 10 11:58:58 -23.386788 2.702544 BFGS: 11 11:58:59 -23.751643 2.705578 BFGS: 12 11:58:59 -24.115347 2.704244 BFGS: 13 11:58:59 -24.477780 2.708815 BFGS: 14 11:59:00 -24.837434 2.698160 BFGS: 15 11:59:00 -25.194239 2.691568 BFGS: 16 11:59:00 -25.547697 2.670671 BFGS: 17 11:59:01 -25.896490 2.644384 BFGS: 18 11:59:01 -26.239766 2.612401 BFGS: 19 11:59:01 -26.576896 2.575007 BFGS: 20 11:59:01 -26.906493 2.528998 BFGS: 21 11:59:02 -27.227580 2.476654 BFGS: 22 11:59:02 -27.539114 2.418087 BFGS: 23 11:59:02 -27.839807 2.350710 BFGS: 24 11:59:03 -28.128591 2.275319 BFGS: 25 11:59:03 -28.404258 2.192031 BFGS: 26 11:59:03 -28.665630 2.101452 BFGS: 27 11:59:04 -28.911551 2.002448 BFGS: 28 11:59:04 -29.141167 1.894795 BFGS: 29 11:59:04 -29.353541 1.780508 BFGS: 30 11:59:05 -29.548157 1.657420 BFGS: 31 11:59:05 -29.724434 1.528112 BFGS: 32 11:59:05 -29.882410 1.392234 BFGS: 33 11:59:06 -30.022681 1.251988 BFGS: 34 11:59:06 -30.146241 1.110840 BFGS: 35 11:59:06 -30.254854 0.970755 BFGS: 36 11:59:07 -30.351118 0.943048 BFGS: 37 11:59:07 -30.438284 1.158192 BFGS: 38 11:59:07 -30.519740 1.361726 BFGS: 39 11:59:08 -30.599292 1.546782 BFGS: 40 11:59:08 -30.679472 1.713825 BFGS: 41 11:59:08 -30.762664 1.855667 BFGS: 42 11:59:09 -30.849860 1.978891 BFGS: 43 11:59:09 -30.941847 2.078641 BFGS: 44 11:59:09 -31.038573 2.157306 BFGS: 45 11:59:10 -31.139822 2.214947 BFGS: 46 11:59:10 -31.245167 2.255102 BFGS: 47 11:59:10 -31.354137 2.279409 BFGS: 48 11:59:11 -31.466632 2.288698 BFGS: 49 11:59:11 -31.581824 2.285311 BFGS: 50 11:59:12 -31.699701 2.270325 BFGS: 51 11:59:12 -31.819975 2.283938 BFGS: 52 11:59:12 -31.942327 2.408990 BFGS: 53 11:59:13 -32.066664 2.533306 BFGS: 54 11:59:13 -32.192836 2.657796 BFGS: 55 11:59:14 -32.320746 2.782200 BFGS: 56 11:59:14 -32.450228 2.907390 BFGS: 57 11:59:14 -32.581253 3.033611 BFGS: 58 11:59:15 -32.713807 3.161394 BFGS: 59 11:59:15 -32.848368 3.289754 BFGS: 60 11:59:15 -32.983322 3.421144 BFGS: 61 11:59:16 -33.119309 3.554610 BFGS: 62 11:59:16 -33.257185 3.682027 BFGS: 63 11:59:16 -33.395459 3.817937 BFGS: 64 11:59:17 -33.535539 3.952662 BFGS: 65 11:59:17 -33.677004 4.086021 BFGS: 66 11:59:18 -33.820319 4.216077 BFGS: 67 11:59:18 -33.965930 4.340339 BFGS: 68 11:59:18 -34.113844 4.457036 BFGS: 69 11:59:19 -34.264476 4.566452 BFGS: 70 11:59:19 -34.418044 4.657679 BFGS: 71 11:59:19 -34.575141 4.730899 BFGS: 72 11:59:20 -34.736620 4.774095 BFGS: 73 11:59:20 -34.903038 4.780729 BFGS: 74 11:59:21 -35.076855 4.731840 BFGS: 75 11:59:21 -35.260289 4.605980 BFGS: 76 11:59:21 -35.461481 4.345866 BFGS: 77 11:59:22 -35.632881 3.985956 BFGS: 78 11:59:22 -35.783049 3.540380 BFGS: 79 11:59:23 -35.919255 3.044503 BFGS: 80 11:59:23 -36.041001 2.515427 BFGS: 81 11:59:23 -36.147152 1.976778 BFGS: 82 11:59:24 -36.242431 1.700939 BFGS: 83 11:59:24 -36.340680 1.932819 BFGS: 84 11:59:25 -36.460360 2.140612 BFGS: 85 11:59:25 -36.606796 2.318908 BFGS: 86 11:59:25 -36.763738 2.466604 BFGS: 87 11:59:26 -36.957840 2.584686 BFGS: 88 11:59:26 -37.212259 2.662918 BFGS: 89 11:59:26 -37.536515 2.685428 BFGS: 90 11:59:27 -37.911429 2.659923 BFGS: 91 11:59:27 -38.322205 2.719491 BFGS: 92 11:59:27 -38.741718 2.928010 BFGS: 93 11:59:28 -39.136958 3.009877 BFGS: 94 11:59:28 -39.478390 2.903438 BFGS: 95 11:59:28 -39.750888 2.534601 BFGS: 96 11:59:29 -40.027837 2.183073 BFGS: 97 11:59:29 -40.383798 2.091025 BFGS: 98 11:59:29 -40.799001 2.137729 BFGS: 99 11:59:30 -41.230903 2.295421 BFGS: 100 11:59:30 -41.593425 2.398348 BFGS: 101 11:59:30 -41.840476 2.429188 BFGS: 102 11:59:31 -42.036198 2.407055 BFGS: 103 11:59:31 -42.202350 2.350884 BFGS: 104 11:59:31 -42.356501 2.278048 BFGS: 105 11:59:32 -42.511292 2.191979 BFGS: 106 11:59:32 -42.670471 2.103717 BFGS: 107 11:59:33 -42.833543 1.999234 BFGS: 108 11:59:33 -42.999914 1.882605 BFGS: 109 11:59:33 -43.167449 1.854276 BFGS: 110 11:59:34 -43.333955 1.830960 BFGS: 111 11:59:34 -43.497150 1.765979 BFGS: 112 11:59:35 -43.653239 1.676472 BFGS: 113 11:59:35 -43.800283 1.548013 BFGS: 114 11:59:35 -43.935047 1.378218 BFGS: 115 11:59:36 -44.054257 1.160454 BFGS: 116 11:59:36 -44.154400 0.964740 BFGS: 117 11:59:37 -44.232551 0.885154 BFGS: 118 11:59:37 -44.286930 0.732514 BFGS: 119 11:59:38 -44.313933 0.542188 BFGS: 120 11:59:38 -44.340710 0.372736 BFGS: 121 11:59:38 -44.353980 0.276411 BFGS: 122 11:59:39 -44.357133 0.265213 BFGS: 123 11:59:39 -44.358526 0.280368 BFGS: 124 11:59:40 -44.359642 0.270814 BFGS: 125 11:59:40 -44.361152 0.245394 BFGS: 126 11:59:41 -44.363936 0.200012 BFGS: 127 11:59:41 -44.369236 0.191213 BFGS: 128 11:59:42 -44.378178 0.210798 BFGS: 129 11:59:42 -44.388065 0.183487 BFGS: 130 11:59:42 -44.397974 0.140902 BFGS: 131 11:59:43 -44.405558 0.114402 BFGS: 132 11:59:43 -44.408007 0.067839 BFGS: 133 11:59:44 -44.408456 0.043596 BFGS: 134 11:59:44 -44.408790 0.032130 BFGS: 135 11:59:45 -44.408933 0.018415 BFGS: 136 11:59:45 -44.409004 0.015760 BFGS: 137 11:59:45 -44.409032 0.015668 BFGS: 138 11:59:46 -44.409054 0.012349 BFGS: 139 11:59:46 -44.409077 0.011448 BFGS: 140 11:59:47 -44.409100 0.010284 BFGS: 141 11:59:47 -44.409113 0.004493 BFGS: 142 11:59:48 -44.409116 0.000773 BFGS: 143 11:59:48 -44.409116 0.000280 BFGS: 144 11:59:49 -44.409116 0.000183 BFGS: 145 11:59:49 -44.409116 0.000033 BFGS: 146 11:59:50 -44.409116 0.000008 BFGS: 147 11:59:50 -44.409116 0.000001 BFGS: 148 11:59:50 -44.409116 0.000000 BFGS: 149 11:59:51 -44.409116 0.000000 BFGS: 150 11:59:51 -44.409116 0.000000 BFGS: 151 11:59:52 -44.409116 0.000000 Minimization converged after 151 steps. Maximum force component: 5.300755755697452e-09 eV/Angstrom Maximum stress component: 3.7120839434698913e-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([[5.117696951916292, 1.0675942140809995e-35, 0.0], [-7.140885601676963e-36, 3.2902129253780847, 0.0], [0.0, 0.0, 7.605489498566893]]) forces = [[-3.26920946e-09 -6.48880087e-31 1.54804471e-09] [ 3.26920946e-09 6.81984326e-45 1.54804471e-09] [ 3.26920946e-09 6.48880087e-31 -1.54804471e-09] [-3.26920946e-09 -1.29776017e-30 -1.54804471e-09] [ 4.26247437e-09 6.48880087e-31 -3.52160105e-09] [-4.26247437e-09 -1.29776017e-30 -3.52160105e-09] [-4.26247437e-09 -6.48880087e-31 3.52160105e-09] [ 4.26247437e-09 -2.59552035e-30 3.52160105e-09] [ 4.08724011e-09 1.29776017e-30 -5.30075576e-09] [-4.08724011e-09 -2.59552035e-30 -5.30075576e-09] [-4.08724011e-09 -1.29776017e-30 5.30075576e-09] [ 4.08724011e-09 8.52632334e-45 5.30075576e-09]] stress = [ 3.71208394e-10 2.03946260e-10 -1.29823430e-10 0.00000000e+00 0.00000000e+00 6.22694646e-46] energy per atom = -3.700759693519204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0