element(s): ['Mg', 'Zn'] AFLOW prototype label: A2B11_cP39_200_f_begik Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4478', '0.22975038', '0.30174117', '0.162039', '0.21801342', '0.23768174', '0.34199675'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.30174117 0. 0.5 ] [0.5 0.5 0.5 ] [0.22975038 0. 0. ] [0.162039 0.5 0. ] [0.21801342 0.21801342 0.21801342] [0.5 0.23768174 0.34199675]] spacegroup = 200 cell = [[8.4478, 0, 0], [0, 8.4478, 0], [0, 0, 8.4478]] ========================================= Step Time Energy fmax BFGS: 0 14:54:44 -37.077066 1.2858 BFGS: 1 14:54:44 -37.176393 1.2874 BFGS: 2 14:54:44 -37.442515 1.2906 BFGS: 3 14:54:44 -37.703033 1.2922 BFGS: 4 14:54:44 -37.957545 1.2920 BFGS: 5 14:54:44 -38.205469 1.2898 BFGS: 6 14:54:44 -38.446127 1.2861 BFGS: 7 14:54:44 -38.678928 1.2805 BFGS: 8 14:54:44 -38.903216 1.2732 BFGS: 9 14:54:44 -39.118557 1.2643 BFGS: 10 14:54:44 -39.324625 1.2534 BFGS: 11 14:54:44 -39.521332 1.2413 BFGS: 12 14:54:44 -39.708843 1.2279 BFGS: 13 14:54:44 -39.887568 1.2133 BFGS: 14 14:54:44 -40.058178 1.1985 BFGS: 15 14:54:44 -40.221566 1.1821 BFGS: 16 14:54:44 -40.378627 1.1653 BFGS: 17 14:54:44 -40.530454 1.1488 BFGS: 18 14:54:44 -40.678092 1.1318 BFGS: 19 14:54:44 -40.822538 1.1152 BFGS: 20 14:54:44 -40.964708 1.0989 BFGS: 21 14:54:44 -41.105395 1.0831 BFGS: 22 14:54:44 -41.245206 1.0671 BFGS: 23 14:54:44 -41.384648 1.0518 BFGS: 24 14:54:44 -41.524166 1.0370 BFGS: 25 14:54:44 -41.664053 1.0226 BFGS: 26 14:54:44 -41.804499 1.0086 BFGS: 27 14:54:45 -41.945713 0.9950 BFGS: 28 14:54:45 -42.087763 0.9818 BFGS: 29 14:54:45 -42.230741 0.9687 BFGS: 30 14:54:45 -42.374659 0.9692 BFGS: 31 14:54:45 -42.519549 0.9973 BFGS: 32 14:54:45 -42.665406 1.0233 BFGS: 33 14:54:45 -42.812191 1.0476 BFGS: 34 14:54:45 -42.959876 1.0703 BFGS: 35 14:54:45 -43.108424 1.0916 BFGS: 36 14:54:45 -43.257796 1.1115 BFGS: 37 14:54:45 -43.407945 1.1300 BFGS: 38 14:54:45 -43.558822 1.1473 BFGS: 39 14:54:45 -43.710374 1.1634 BFGS: 40 14:54:45 -43.862589 1.1786 BFGS: 41 14:54:45 -44.015384 1.1923 BFGS: 42 14:54:45 -44.168657 1.2051 BFGS: 43 14:54:45 -44.322364 1.2168 BFGS: 44 14:54:45 -44.476442 1.2275 BFGS: 45 14:54:45 -44.630826 1.2372 BFGS: 46 14:54:45 -44.785469 1.2456 BFGS: 47 14:54:45 -44.940329 1.2532 BFGS: 48 14:54:45 -45.095234 1.2599 BFGS: 49 14:54:45 -45.250175 1.2656 BFGS: 50 14:54:45 -45.405073 1.2703 BFGS: 51 14:54:45 -45.559835 1.2739 BFGS: 52 14:54:45 -45.714375 1.2765 BFGS: 53 14:54:45 -45.868634 1.2780 BFGS: 54 14:54:45 -46.022492 1.2785 BFGS: 55 14:54:45 -46.175847 1.2779 BFGS: 56 14:54:45 -46.328587 1.2761 BFGS: 57 14:54:45 -46.480628 1.2733 BFGS: 58 14:54:45 -46.631860 1.2691 BFGS: 59 14:54:45 -46.782142 1.2638 BFGS: 60 14:54:45 -46.931361 1.2572 BFGS: 61 14:54:45 -47.079405 1.2492 BFGS: 62 14:54:45 -47.226075 1.2400 BFGS: 63 14:54:45 -47.371265 1.2294 BFGS: 64 14:54:46 -47.514829 1.2173 BFGS: 65 14:54:46 -47.656633 1.2039 BFGS: 66 14:54:46 -47.796479 1.1887 BFGS: 67 14:54:46 -47.934181 1.1719 BFGS: 68 14:54:46 -48.069573 1.1533 BFGS: 69 14:54:46 -48.202432 1.1330 BFGS: 70 14:54:46 -48.332582 1.1109 BFGS: 71 14:54:46 -48.459765 1.0866 BFGS: 72 14:54:46 -48.583775 1.0602 BFGS: 73 14:54:46 -48.704334 1.0316 BFGS: 74 14:54:46 -48.821168 1.0006 BFGS: 75 14:54:46 -48.933997 0.9672 BFGS: 76 14:54:46 -49.042510 0.9309 BFGS: 77 14:54:46 -49.146394 0.8918 BFGS: 78 14:54:46 -49.245250 0.8495 BFGS: 79 14:54:46 -49.338711 0.8039 BFGS: 80 14:54:46 -49.426345 0.7545 BFGS: 81 14:54:46 -49.507709 0.7011 BFGS: 82 14:54:46 -49.582226 0.6432 BFGS: 83 14:54:46 -49.649362 0.5801 BFGS: 84 14:54:46 -49.708381 0.5110 BFGS: 85 14:54:46 -49.758503 0.4343 BFGS: 86 14:54:46 -49.798754 0.3485 BFGS: 87 14:54:46 -49.827885 0.2491 BFGS: 88 14:54:46 -49.844131 0.1228 BFGS: 89 14:54:46 -49.849224 0.1068 BFGS: 90 14:54:46 -49.868346 0.0463 BFGS: 91 14:54:46 -49.871634 0.0333 BFGS: 92 14:54:46 -49.872222 0.0321 BFGS: 93 14:54:46 -49.872391 0.0253 BFGS: 94 14:54:46 -49.872557 0.0108 BFGS: 95 14:54:46 -49.872635 0.0089 BFGS: 96 14:54:46 -49.872672 0.0080 BFGS: 97 14:54:46 -49.872696 0.0068 BFGS: 98 14:54:47 -49.872718 0.0053 BFGS: 99 14:54:47 -49.872727 0.0036 BFGS: 100 14:54:47 -49.872731 0.0032 BFGS: 101 14:54:47 -49.872733 0.0023 BFGS: 102 14:54:47 -49.872736 0.0014 BFGS: 103 14:54:47 -49.872737 0.0007 BFGS: 104 14:54:47 -49.872738 0.0003 BFGS: 105 14:54:47 -49.872738 0.0002 BFGS: 106 14:54:47 -49.872738 0.0002 BFGS: 107 14:54:47 -49.872738 0.0001 BFGS: 108 14:54:47 -49.872738 0.0001 BFGS: 109 14:54:47 -49.872738 0.0000 BFGS: 110 14:54:47 -49.872738 0.0000 BFGS: 111 14:54:47 -49.872738 0.0000 BFGS: 112 14:54:47 -49.872738 0.0000 BFGS: 113 14:54:47 -49.872738 0.0000 BFGS: 114 14:54:47 -49.872738 0.0000 BFGS: 115 14:54:47 -49.872738 0.0000 Minimization converged after 115 steps. Maximum force component: 6.770928702184468e-09 eV/Angstrom Maximum stress component: 4.826328743321689e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.03771548e-01 0.00000000e+00 5.00000000e-01] [6.96228452e-01 7.63221524e-35 5.00000000e-01] [5.00000000e-01 3.03771548e-01 0.00000000e+00] [5.00000000e-01 6.96228452e-01 7.57396143e-35] [0.00000000e+00 5.00000000e-01 3.03771548e-01] [7.60576739e-35 5.00000000e-01 6.96228452e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.26600900e-01 0.00000000e+00 1.26316100e-37] [7.73399100e-01 4.10097387e-37 0.00000000e+00] [0.00000000e+00 2.26600900e-01 8.40461361e-37] [0.00000000e+00 7.73399100e-01 6.80975928e-37] [4.39145146e-37 0.00000000e+00 2.26600900e-01] [8.69732252e-37 0.00000000e+00 7.73399100e-01] [1.56751288e-01 5.00000000e-01 0.00000000e+00] [8.43248712e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.56751288e-01 5.00000000e-01] [1.39589954e-37 8.43248712e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.56751288e-01] [5.00000000e-01 0.00000000e+00 8.43248712e-01] [2.18454469e-01 2.18454469e-01 2.18454469e-01] [7.81545531e-01 7.81545531e-01 2.18454469e-01] [7.81545531e-01 2.18454469e-01 7.81545531e-01] [2.18454469e-01 7.81545531e-01 7.81545531e-01] [7.81545531e-01 7.81545531e-01 7.81545531e-01] [2.18454469e-01 2.18454469e-01 7.81545531e-01] [2.18454469e-01 7.81545531e-01 2.18454469e-01] [7.81545531e-01 2.18454469e-01 2.18454469e-01] [5.00000000e-01 2.38141099e-01 3.45099782e-01] [5.00000000e-01 7.61858901e-01 3.45099782e-01] [5.00000000e-01 2.38141099e-01 6.54900218e-01] [5.00000000e-01 7.61858901e-01 6.54900218e-01] [3.45099782e-01 5.00000000e-01 2.38141099e-01] [3.45099782e-01 5.00000000e-01 7.61858901e-01] [6.54900218e-01 5.00000000e-01 2.38141099e-01] [6.54900218e-01 5.00000000e-01 7.61858901e-01] [2.38141099e-01 3.45099782e-01 5.00000000e-01] [7.61858901e-01 3.45099782e-01 5.00000000e-01] [2.38141099e-01 6.54900218e-01 5.00000000e-01] [7.61858901e-01 6.54900218e-01 5.00000000e-01]] cellpar = Cell([[7.522548362982363, 7.077504937906329e-37, 0.0], [-4.939199529037638e-37, 7.522548362982363, 0.0], [0.0, 0.0, 7.522548362982363]]) forces = [[ 1.96284924e-09 1.84672461e-46 0.00000000e+00] [-1.96284924e-09 -1.84672461e-46 0.00000000e+00] [-1.28877923e-46 1.96284924e-09 0.00000000e+00] [ 1.28877923e-46 -1.96284924e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 1.96284924e-09] [ 0.00000000e+00 0.00000000e+00 -1.96284924e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.52397956e-09 3.31549650e-46 0.00000000e+00] [-3.52397956e-09 -3.31549650e-46 0.00000000e+00] [-2.31379545e-46 3.52397956e-09 0.00000000e+00] [ 2.31379545e-46 -3.52397956e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 3.52397956e-09] [ 0.00000000e+00 0.00000000e+00 -3.52397956e-09] [-2.79208640e-09 -2.62690305e-46 -1.23630090e-31] [ 2.79208640e-09 2.62690305e-46 6.18150449e-32] [ 1.83324469e-46 -2.79208640e-09 0.00000000e+00] [-1.83324469e-46 2.79208640e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -2.79208640e-09] [ 0.00000000e+00 0.00000000e+00 2.79208640e-09] [-3.33565675e-09 -3.33565675e-09 -3.33565675e-09] [ 3.33565675e-09 3.33565675e-09 -3.33565675e-09] [ 3.33565675e-09 -3.33565675e-09 3.33565675e-09] [-3.33565675e-09 3.33565675e-09 3.33565675e-09] [ 3.33565675e-09 3.33565675e-09 3.33565675e-09] [-3.33565675e-09 -3.33565675e-09 3.33565675e-09] [-3.33565675e-09 3.33565675e-09 -3.33565675e-09] [ 3.33565675e-09 -3.33565675e-09 -3.33565675e-09] [-1.25230232e-46 1.90729383e-09 6.77092870e-09] [ 1.25230232e-46 -1.90729383e-09 6.77092870e-09] [-1.25230232e-46 1.90729383e-09 -6.77092870e-09] [ 1.25230232e-46 -1.90729383e-09 -6.77092870e-09] [ 6.77092870e-09 6.37035204e-46 1.90729383e-09] [ 6.77092870e-09 6.37035204e-46 -1.90729383e-09] [-6.77092870e-09 -6.37035204e-46 1.90729383e-09] [-6.77092870e-09 -6.37035204e-46 -1.90729383e-09] [ 1.90729383e-09 6.77092870e-09 0.00000000e+00] [-1.90729383e-09 6.77092870e-09 0.00000000e+00] [ 1.90729383e-09 -6.77092870e-09 0.00000000e+00] [-1.90729383e-09 -6.77092870e-09 0.00000000e+00]] stress = [4.82632874e-11 4.82632874e-11 4.82632874e-11 0.00000000e+00 0.00000000e+00 2.90421804e-34] energy per atom = -1.2787881467395634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0