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 13:39:32 -37.077066 1.285773 BFGS: 1 13:39:33 -37.176393 1.287396 BFGS: 2 13:39:33 -37.442515 1.290559 BFGS: 3 13:39:34 -37.703033 1.292234 BFGS: 4 13:39:35 -37.957545 1.292050 BFGS: 5 13:39:35 -38.205469 1.289846 BFGS: 6 13:39:36 -38.446127 1.286069 BFGS: 7 13:39:36 -38.678928 1.280499 BFGS: 8 13:39:37 -38.903216 1.273165 BFGS: 9 13:39:37 -39.118557 1.264279 BFGS: 10 13:39:38 -39.324625 1.253403 BFGS: 11 13:39:39 -39.521332 1.241283 BFGS: 12 13:39:39 -39.708843 1.227853 BFGS: 13 13:39:40 -39.887568 1.213307 BFGS: 14 13:39:40 -40.058178 1.198453 BFGS: 15 13:39:41 -40.221566 1.182114 BFGS: 16 13:39:42 -40.378627 1.165335 BFGS: 17 13:39:42 -40.530454 1.148801 BFGS: 18 13:39:43 -40.678092 1.131759 BFGS: 19 13:39:43 -40.822538 1.115224 BFGS: 20 13:39:44 -40.964708 1.098929 BFGS: 21 13:39:45 -41.105395 1.083052 BFGS: 22 13:39:45 -41.245206 1.067091 BFGS: 23 13:39:46 -41.384648 1.051798 BFGS: 24 13:39:47 -41.524166 1.036953 BFGS: 25 13:39:47 -41.664053 1.022585 BFGS: 26 13:39:48 -41.804499 1.008609 BFGS: 27 13:39:48 -41.945713 0.994955 BFGS: 28 13:39:49 -42.087763 0.981764 BFGS: 29 13:39:50 -42.230741 0.968683 BFGS: 30 13:39:50 -42.374659 0.969190 BFGS: 31 13:39:51 -42.519549 0.997258 BFGS: 32 13:39:51 -42.665406 1.023272 BFGS: 33 13:39:52 -42.812191 1.047589 BFGS: 34 13:39:53 -42.959876 1.070323 BFGS: 35 13:39:53 -43.108424 1.091573 BFGS: 36 13:39:54 -43.257796 1.111465 BFGS: 37 13:39:55 -43.407945 1.130006 BFGS: 38 13:39:55 -43.558822 1.147293 BFGS: 39 13:39:56 -43.710374 1.163394 BFGS: 40 13:39:57 -43.862589 1.178571 BFGS: 41 13:39:57 -44.015384 1.192304 BFGS: 42 13:39:58 -44.168657 1.205092 BFGS: 43 13:39:59 -44.322364 1.216825 BFGS: 44 13:39:59 -44.476442 1.227517 BFGS: 45 13:40:00 -44.630826 1.237183 BFGS: 46 13:40:01 -44.785469 1.245594 BFGS: 47 13:40:01 -44.940329 1.253159 BFGS: 48 13:40:02 -45.095234 1.259888 BFGS: 49 13:40:03 -45.250175 1.265588 BFGS: 50 13:40:03 -45.405073 1.270289 BFGS: 51 13:40:04 -45.559835 1.273938 BFGS: 52 13:40:05 -45.714375 1.276530 BFGS: 53 13:40:05 -45.868634 1.278050 BFGS: 54 13:40:06 -46.022492 1.278500 BFGS: 55 13:40:07 -46.175847 1.277924 BFGS: 56 13:40:07 -46.328587 1.276149 BFGS: 57 13:40:08 -46.480628 1.273282 BFGS: 58 13:40:09 -46.631860 1.269129 BFGS: 59 13:40:09 -46.782142 1.263834 BFGS: 60 13:40:10 -46.931361 1.257241 BFGS: 61 13:40:11 -47.079405 1.249169 BFGS: 62 13:40:12 -47.226075 1.239972 BFGS: 63 13:40:12 -47.371265 1.229355 BFGS: 64 13:40:13 -47.514829 1.217263 BFGS: 65 13:40:14 -47.656633 1.203873 BFGS: 66 13:40:14 -47.796479 1.188697 BFGS: 67 13:40:15 -47.934181 1.171870 BFGS: 68 13:40:16 -48.069573 1.153330 BFGS: 69 13:40:16 -48.202432 1.133006 BFGS: 70 13:40:17 -48.332582 1.110857 BFGS: 71 13:40:18 -48.459765 1.086616 BFGS: 72 13:40:18 -48.583775 1.060206 BFGS: 73 13:40:19 -48.704334 1.031574 BFGS: 74 13:40:20 -48.821168 1.000644 BFGS: 75 13:40:21 -48.933997 0.967153 BFGS: 76 13:40:21 -49.042510 0.930930 BFGS: 77 13:40:22 -49.146394 0.891776 BFGS: 78 13:40:23 -49.245250 0.849512 BFGS: 79 13:40:24 -49.338711 0.803898 BFGS: 80 13:40:25 -49.426345 0.754521 BFGS: 81 13:40:25 -49.507709 0.701108 BFGS: 82 13:40:26 -49.582226 0.643186 BFGS: 83 13:40:27 -49.649362 0.580126 BFGS: 84 13:40:28 -49.708381 0.510966 BFGS: 85 13:40:29 -49.758503 0.434300 BFGS: 86 13:40:30 -49.798754 0.348534 BFGS: 87 13:40:31 -49.827885 0.249064 BFGS: 88 13:40:31 -49.844131 0.122814 BFGS: 89 13:40:32 -49.849224 0.106762 BFGS: 90 13:40:33 -49.868346 0.046323 BFGS: 91 13:40:34 -49.871634 0.033337 BFGS: 92 13:40:35 -49.872222 0.032135 BFGS: 93 13:40:36 -49.872391 0.025286 BFGS: 94 13:40:36 -49.872557 0.010791 BFGS: 95 13:40:37 -49.872635 0.008850 BFGS: 96 13:40:38 -49.872672 0.007999 BFGS: 97 13:40:39 -49.872696 0.006833 BFGS: 98 13:40:39 -49.872718 0.005272 BFGS: 99 13:40:40 -49.872727 0.003555 BFGS: 100 13:40:40 -49.872731 0.003214 BFGS: 101 13:40:41 -49.872733 0.002279 BFGS: 102 13:40:42 -49.872736 0.001429 BFGS: 103 13:40:43 -49.872737 0.000730 BFGS: 104 13:40:43 -49.872738 0.000282 BFGS: 105 13:40:44 -49.872738 0.000225 BFGS: 106 13:40:45 -49.872738 0.000178 BFGS: 107 13:40:45 -49.872738 0.000101 BFGS: 108 13:40:46 -49.872738 0.000053 BFGS: 109 13:40:46 -49.872738 0.000018 BFGS: 110 13:40:47 -49.872738 0.000012 BFGS: 111 13:40:48 -49.872738 0.000007 BFGS: 112 13:40:48 -49.872738 0.000001 BFGS: 113 13:40:49 -49.872738 0.000000 BFGS: 114 13:40:50 -49.872738 0.000000 BFGS: 115 13:40:50 -49.872738 0.000000 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