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 15:47:35 -19.855460 2.4959 BFGS: 1 15:47:35 -20.110288 2.5175 BFGS: 2 15:47:36 -20.469443 2.5474 BFGS: 3 15:47:36 -20.830521 2.5740 BFGS: 4 15:47:36 -21.193156 2.5982 BFGS: 5 15:47:37 -21.557255 2.6199 BFGS: 6 15:47:37 -21.922555 2.6389 BFGS: 7 15:47:38 -22.288292 2.6552 BFGS: 8 15:47:38 -22.654414 2.6721 BFGS: 9 15:47:38 -23.021166 2.6947 BFGS: 10 15:47:38 -23.386788 2.7025 BFGS: 11 15:47:38 -23.751643 2.7056 BFGS: 12 15:47:38 -24.115347 2.7042 BFGS: 13 15:47:38 -24.477780 2.7088 BFGS: 14 15:47:39 -24.837434 2.6982 BFGS: 15 15:47:39 -25.194239 2.6916 BFGS: 16 15:47:39 -25.547697 2.6707 BFGS: 17 15:47:39 -25.896490 2.6444 BFGS: 18 15:47:39 -26.239766 2.6124 BFGS: 19 15:47:39 -26.576896 2.5750 BFGS: 20 15:47:39 -26.906493 2.5290 BFGS: 21 15:47:39 -27.227580 2.4767 BFGS: 22 15:47:40 -27.539114 2.4181 BFGS: 23 15:47:40 -27.839807 2.3507 BFGS: 24 15:47:40 -28.128591 2.2753 BFGS: 25 15:47:41 -28.404258 2.1920 BFGS: 26 15:47:41 -28.665630 2.1015 BFGS: 27 15:47:41 -28.911551 2.0024 BFGS: 28 15:47:41 -29.141167 1.8948 BFGS: 29 15:47:41 -29.353541 1.7805 BFGS: 30 15:47:41 -29.548157 1.6574 BFGS: 31 15:47:41 -29.724434 1.5281 BFGS: 32 15:47:41 -29.882410 1.3922 BFGS: 33 15:47:41 -30.022681 1.2520 BFGS: 34 15:47:41 -30.146241 1.1108 BFGS: 35 15:47:41 -30.254854 0.9708 BFGS: 36 15:47:41 -30.351118 0.9430 BFGS: 37 15:47:41 -30.438284 1.1582 BFGS: 38 15:47:41 -30.519740 1.3617 BFGS: 39 15:47:41 -30.599292 1.5468 BFGS: 40 15:47:41 -30.679472 1.7138 BFGS: 41 15:47:41 -30.762664 1.8557 BFGS: 42 15:47:41 -30.849860 1.9789 BFGS: 43 15:47:41 -30.941847 2.0786 BFGS: 44 15:47:41 -31.038573 2.1573 BFGS: 45 15:47:41 -31.139822 2.2149 BFGS: 46 15:47:41 -31.245167 2.2551 BFGS: 47 15:47:41 -31.354137 2.2794 BFGS: 48 15:47:41 -31.466632 2.2887 BFGS: 49 15:47:41 -31.581824 2.2853 BFGS: 50 15:47:41 -31.699701 2.2703 BFGS: 51 15:47:41 -31.819975 2.2839 BFGS: 52 15:47:41 -31.942327 2.4090 BFGS: 53 15:47:41 -32.066664 2.5333 BFGS: 54 15:47:41 -32.192836 2.6578 BFGS: 55 15:47:41 -32.320746 2.7822 BFGS: 56 15:47:41 -32.450228 2.9074 BFGS: 57 15:47:41 -32.581253 3.0336 BFGS: 58 15:47:41 -32.713807 3.1614 BFGS: 59 15:47:42 -32.848368 3.2898 BFGS: 60 15:47:42 -32.983322 3.4211 BFGS: 61 15:47:42 -33.119309 3.5546 BFGS: 62 15:47:42 -33.257185 3.6820 BFGS: 63 15:47:42 -33.395459 3.8179 BFGS: 64 15:47:42 -33.535539 3.9527 BFGS: 65 15:47:42 -33.677004 4.0860 BFGS: 66 15:47:42 -33.820319 4.2161 BFGS: 67 15:47:42 -33.965930 4.3403 BFGS: 68 15:47:42 -34.113844 4.4570 BFGS: 69 15:47:42 -34.264476 4.5665 BFGS: 70 15:47:42 -34.418044 4.6577 BFGS: 71 15:47:42 -34.575141 4.7309 BFGS: 72 15:47:42 -34.736620 4.7741 BFGS: 73 15:47:42 -34.903038 4.7807 BFGS: 74 15:47:42 -35.076855 4.7318 BFGS: 75 15:47:42 -35.260289 4.6060 BFGS: 76 15:47:42 -35.461481 4.3459 BFGS: 77 15:47:42 -35.632881 3.9860 BFGS: 78 15:47:42 -35.783049 3.5404 BFGS: 79 15:47:42 -35.919255 3.0445 BFGS: 80 15:47:42 -36.041001 2.5154 BFGS: 81 15:47:42 -36.147152 1.9768 BFGS: 82 15:47:42 -36.242431 1.7009 BFGS: 83 15:47:42 -36.340680 1.9328 BFGS: 84 15:47:42 -36.460360 2.1406 BFGS: 85 15:47:42 -36.606796 2.3189 BFGS: 86 15:47:42 -36.763738 2.4666 BFGS: 87 15:47:42 -36.957840 2.5847 BFGS: 88 15:47:42 -37.212259 2.6629 BFGS: 89 15:47:43 -37.536515 2.6854 BFGS: 90 15:47:43 -37.911429 2.6599 BFGS: 91 15:47:43 -38.322205 2.7195 BFGS: 92 15:47:43 -38.741718 2.9280 BFGS: 93 15:47:43 -39.136958 3.0099 BFGS: 94 15:47:44 -39.478390 2.9034 BFGS: 95 15:47:44 -39.750888 2.5346 BFGS: 96 15:47:44 -40.027837 2.1831 BFGS: 97 15:47:45 -40.383798 2.0910 BFGS: 98 15:47:45 -40.799001 2.1377 BFGS: 99 15:47:46 -41.230903 2.2954 BFGS: 100 15:47:46 -41.593425 2.3983 BFGS: 101 15:47:47 -41.840476 2.4292 BFGS: 102 15:47:47 -42.036198 2.4071 BFGS: 103 15:47:48 -42.202350 2.3509 BFGS: 104 15:47:48 -42.356501 2.2780 BFGS: 105 15:47:49 -42.511292 2.1920 BFGS: 106 15:47:49 -42.670471 2.1037 BFGS: 107 15:47:50 -42.833543 1.9992 BFGS: 108 15:47:51 -42.999914 1.8826 BFGS: 109 15:47:52 -43.167449 1.8543 BFGS: 110 15:47:52 -43.333955 1.8310 BFGS: 111 15:47:53 -43.497150 1.7660 BFGS: 112 15:47:54 -43.653239 1.6765 BFGS: 113 15:47:54 -43.800283 1.5480 BFGS: 114 15:47:55 -43.935047 1.3782 BFGS: 115 15:47:55 -44.054257 1.1605 BFGS: 116 15:47:56 -44.154400 0.9647 BFGS: 117 15:47:57 -44.232551 0.8852 BFGS: 118 15:47:57 -44.286930 0.7325 BFGS: 119 15:47:58 -44.313933 0.5422 BFGS: 120 15:47:58 -44.340710 0.3727 BFGS: 121 15:47:58 -44.353980 0.2764 BFGS: 122 15:47:58 -44.357133 0.2652 BFGS: 123 15:47:59 -44.358526 0.2804 BFGS: 124 15:47:59 -44.359642 0.2708 BFGS: 125 15:47:59 -44.361152 0.2454 BFGS: 126 15:48:00 -44.363936 0.2000 BFGS: 127 15:48:00 -44.369236 0.1912 BFGS: 128 15:48:01 -44.378178 0.2108 BFGS: 129 15:48:01 -44.388065 0.1835 BFGS: 130 15:48:02 -44.397974 0.1409 BFGS: 131 15:48:02 -44.405558 0.1144 BFGS: 132 15:48:02 -44.408007 0.0678 BFGS: 133 15:48:02 -44.408456 0.0436 BFGS: 134 15:48:03 -44.408790 0.0321 BFGS: 135 15:48:03 -44.408933 0.0184 BFGS: 136 15:48:03 -44.409004 0.0158 BFGS: 137 15:48:04 -44.409032 0.0157 BFGS: 138 15:48:04 -44.409054 0.0123 BFGS: 139 15:48:06 -44.409077 0.0114 BFGS: 140 15:48:06 -44.409100 0.0103 BFGS: 141 15:48:07 -44.409113 0.0045 BFGS: 142 15:48:07 -44.409116 0.0008 BFGS: 143 15:48:08 -44.409116 0.0003 BFGS: 144 15:48:08 -44.409116 0.0002 BFGS: 145 15:48:09 -44.409116 0.0000 BFGS: 146 15:48:10 -44.409116 0.0000 BFGS: 147 15:48:10 -44.409116 0.0000 BFGS: 148 15:48:11 -44.409116 0.0000 BFGS: 149 15:48:11 -44.409116 0.0000 BFGS: 150 15:48:12 -44.409116 0.0000 BFGS: 151 15:48:12 -44.409116 0.0000 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