element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 09:58:30 -31.898609 2.112961 BFGS: 1 09:58:30 -32.426607 1.866957 BFGS: 2 09:58:30 -32.985326 1.326355 BFGS: 3 09:58:30 -33.243665 0.652829 BFGS: 4 09:58:30 -33.308122 0.417797 BFGS: 5 09:58:30 -33.342856 0.335104 BFGS: 6 09:58:30 -33.382218 0.270885 BFGS: 7 09:58:30 -33.392440 0.272422 BFGS: 8 09:58:30 -33.402536 0.264586 BFGS: 9 09:58:30 -33.413740 0.248470 BFGS: 10 09:58:30 -33.426650 0.223137 BFGS: 11 09:58:30 -33.438313 0.197264 BFGS: 12 09:58:30 -33.451581 0.235878 BFGS: 13 09:58:30 -33.467297 0.249033 BFGS: 14 09:58:30 -33.483082 0.218826 BFGS: 15 09:58:30 -33.497200 0.201547 BFGS: 16 09:58:30 -33.507350 0.200305 BFGS: 17 09:58:30 -33.512789 0.195494 BFGS: 18 09:58:30 -33.517084 0.190560 BFGS: 19 09:58:30 -33.527576 0.178224 BFGS: 20 09:58:30 -33.538281 0.179869 BFGS: 21 09:58:30 -33.547865 0.162237 BFGS: 22 09:58:30 -33.555325 0.161470 BFGS: 23 09:58:30 -33.564871 0.160789 BFGS: 24 09:58:30 -33.574296 0.162308 BFGS: 25 09:58:30 -33.583980 0.180229 BFGS: 26 09:58:30 -33.593772 0.186838 BFGS: 27 09:58:30 -33.603451 0.184611 BFGS: 28 09:58:30 -33.612771 0.175718 BFGS: 29 09:58:30 -33.621502 0.161918 BFGS: 30 09:58:30 -33.629465 0.144674 BFGS: 31 09:58:30 -33.636543 0.125186 BFGS: 32 09:58:30 -33.642673 0.125125 BFGS: 33 09:58:30 -33.647845 0.128272 BFGS: 34 09:58:31 -33.652091 0.131128 BFGS: 35 09:58:31 -33.655482 0.133647 BFGS: 36 09:58:31 -33.658122 0.135765 BFGS: 37 09:58:31 -33.660158 0.137370 BFGS: 38 09:58:31 -33.661784 0.138382 BFGS: 39 09:58:31 -33.663252 0.138632 BFGS: 40 09:58:31 -33.664837 0.137902 BFGS: 41 09:58:31 -33.666748 0.136075 BFGS: 42 09:58:31 -33.669074 0.133244 BFGS: 43 09:58:31 -33.671853 0.129455 BFGS: 44 09:58:31 -33.675077 0.124786 BFGS: 45 09:58:31 -33.678720 0.120057 BFGS: 46 09:58:31 -33.682746 0.120131 BFGS: 47 09:58:31 -33.687118 0.119818 BFGS: 48 09:58:31 -33.691796 0.119165 BFGS: 49 09:58:32 -33.696743 0.118215 BFGS: 50 09:58:32 -33.701926 0.117005 BFGS: 51 09:58:32 -33.707314 0.115568 BFGS: 52 09:58:32 -33.712882 0.113932 BFGS: 53 09:58:32 -33.718605 0.112120 BFGS: 54 09:58:32 -33.724465 0.110152 BFGS: 55 09:58:32 -33.730440 0.115401 BFGS: 56 09:58:32 -33.736557 0.124348 BFGS: 57 09:58:32 -33.743442 0.133023 BFGS: 58 09:58:32 -33.750305 0.140963 BFGS: 59 09:58:32 -33.757008 0.147727 BFGS: 60 09:58:32 -33.763509 0.152854 BFGS: 61 09:58:32 -33.769750 0.155729 BFGS: 62 09:58:32 -33.775651 0.155377 BFGS: 63 09:58:32 -33.781103 0.150532 BFGS: 64 09:58:32 -33.785968 0.139627 BFGS: 65 09:58:32 -33.790104 0.119801 BFGS: 66 09:58:32 -33.793341 0.104964 BFGS: 67 09:58:33 -33.795562 0.107807 BFGS: 68 09:58:33 -33.798520 0.101869 BFGS: 69 09:58:33 -33.800525 0.087848 BFGS: 70 09:58:33 -33.801293 0.077707 BFGS: 71 09:58:33 -33.801866 0.071079 BFGS: 72 09:58:33 -33.802921 0.063059 BFGS: 73 09:58:33 -33.805109 0.064133 BFGS: 74 09:58:33 -33.808190 0.093721 BFGS: 75 09:58:33 -33.811310 0.110396 BFGS: 76 09:58:33 -33.814552 0.119126 BFGS: 77 09:58:33 -33.817867 0.122143 BFGS: 78 09:58:33 -33.821182 0.120722 BFGS: 79 09:58:33 -33.824424 0.115616 BFGS: 80 09:58:33 -33.827547 0.107012 BFGS: 81 09:58:34 -33.830438 0.095421 BFGS: 82 09:58:34 -33.832994 0.081131 BFGS: 83 09:58:34 -33.835117 0.064259 BFGS: 84 09:58:34 -33.836705 0.044703 BFGS: 85 09:58:34 -33.837645 0.021826 BFGS: 86 09:58:34 -33.837833 0.004518 BFGS: 87 09:58:34 -33.837839 0.002682 BFGS: 88 09:58:34 -33.837844 0.000383 BFGS: 89 09:58:34 -33.837844 0.000285 BFGS: 90 09:58:34 -33.837844 0.000058 BFGS: 91 09:58:34 -33.837844 0.000019 BFGS: 92 09:58:34 -33.837844 0.000008 BFGS: 93 09:58:35 -33.837844 0.000003 BFGS: 94 09:58:35 -33.837844 0.000001 BFGS: 95 09:58:35 -33.837844 0.000000 BFGS: 96 09:58:35 -33.837844 0.000000 BFGS: 97 09:58:35 -33.837844 0.000000 BFGS: 98 09:58:35 -33.837844 0.000000 Minimization converged after 98 steps. Maximum force component: 3.382654418290082e-09 eV/Angstrom Maximum stress component: 1.7872527473801195e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.27808851e-01 7.21672601e-36 0.00000000e+00] [7.72191149e-01 1.70206481e-35 1.08159251e-36] [2.72191149e-01 5.00000000e-01 5.00000000e-01] [7.27808851e-01 5.00000000e-01 5.00000000e-01] [1.34865383e-01 3.58525777e-36 5.00000000e-01] [8.65134617e-01 7.63662804e-36 5.00000000e-01] [3.65134617e-01 5.00000000e-01 8.33501976e-36] [6.34865383e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.58217924e-01 0.00000000e+00] [0.00000000e+00 8.41782076e-01 0.00000000e+00] [5.00000000e-01 3.41782076e-01 5.00000000e-01] [5.00000000e-01 6.58217924e-01 5.00000000e-01] [1.58709824e-01 1.05679513e-01 2.15089235e-01] [8.41290176e-01 8.94320487e-01 2.15089235e-01] [8.41290176e-01 1.05679513e-01 7.84910765e-01] [1.58709824e-01 8.94320487e-01 7.84910765e-01] [3.41290176e-01 3.94320487e-01 2.84910765e-01] [6.58709824e-01 6.05679513e-01 2.84910765e-01] [6.58709824e-01 3.94320487e-01 7.15089235e-01] [3.41290176e-01 6.05679513e-01 7.15089235e-01]] cellpar = Cell([9.326789738752334, 9.074247971915936, 4.692843427622773]) forces = [[ 9.19692475e-31 -3.57915973e-30 0.00000000e+00] [-4.59846237e-31 -2.34882358e-30 0.00000000e+00] [-9.19692475e-31 -3.57915973e-30 0.00000000e+00] [ 5.74807797e-31 -2.46067232e-30 2.89218806e-32] [ 9.02507050e-10 0.00000000e+00 0.00000000e+00] [-9.02507050e-10 0.00000000e+00 0.00000000e+00] [-9.02507050e-10 0.00000000e+00 0.00000000e+00] [ 9.02507050e-10 0.00000000e+00 0.00000000e+00] [-1.99055485e-09 -2.23697483e-31 0.00000000e+00] [ 1.99055485e-09 -2.23697483e-31 0.00000000e+00] [ 1.99055485e-09 2.23697483e-31 0.00000000e+00] [-1.99055485e-09 2.23697483e-31 -2.89218806e-32] [ 0.00000000e+00 1.08061335e-09 0.00000000e+00] [ 0.00000000e+00 -1.08061335e-09 0.00000000e+00] [ 0.00000000e+00 -1.08061335e-09 0.00000000e+00] [ 0.00000000e+00 1.08061335e-09 0.00000000e+00] [-9.24072948e-10 1.97657811e-09 3.38265442e-09] [ 9.24072948e-10 -1.97657811e-09 3.38265442e-09] [ 9.24072948e-10 1.97657811e-09 -3.38265442e-09] [-9.24072948e-10 -1.97657811e-09 -3.38265442e-09] [ 9.24072948e-10 -1.97657811e-09 -3.38265442e-09] [-9.24072948e-10 1.97657811e-09 -3.38265442e-09] [-9.24072948e-10 -1.97657811e-09 3.38265442e-09] [ 9.24072948e-10 1.97657811e-09 3.38265442e-09]] stress = [-8.19065931e-11 -1.78725275e-10 1.07930469e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.409910186358663 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0