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 19:03:23 -31.898609 2.1130 BFGS: 1 19:03:23 -32.426607 1.8670 BFGS: 2 19:03:23 -32.985326 1.3264 BFGS: 3 19:03:23 -33.243665 0.6528 BFGS: 4 19:03:23 -33.308122 0.4178 BFGS: 5 19:03:23 -33.342856 0.3351 BFGS: 6 19:03:23 -33.382218 0.2709 BFGS: 7 19:03:23 -33.392440 0.2724 BFGS: 8 19:03:23 -33.402536 0.2646 BFGS: 9 19:03:23 -33.413740 0.2485 BFGS: 10 19:03:23 -33.426650 0.2231 BFGS: 11 19:03:23 -33.438313 0.1973 BFGS: 12 19:03:23 -33.451581 0.2359 BFGS: 13 19:03:23 -33.467297 0.2490 BFGS: 14 19:03:23 -33.483082 0.2188 BFGS: 15 19:03:23 -33.497200 0.2015 BFGS: 16 19:03:23 -33.507350 0.2003 BFGS: 17 19:03:23 -33.512789 0.1955 BFGS: 18 19:03:23 -33.517084 0.1906 BFGS: 19 19:03:23 -33.527576 0.1782 BFGS: 20 19:03:23 -33.538281 0.1799 BFGS: 21 19:03:24 -33.547865 0.1622 BFGS: 22 19:03:24 -33.555325 0.1615 BFGS: 23 19:03:24 -33.564871 0.1608 BFGS: 24 19:03:24 -33.574296 0.1623 BFGS: 25 19:03:24 -33.583980 0.1802 BFGS: 26 19:03:24 -33.593772 0.1868 BFGS: 27 19:03:24 -33.603451 0.1846 BFGS: 28 19:03:24 -33.612771 0.1757 BFGS: 29 19:03:24 -33.621502 0.1619 BFGS: 30 19:03:24 -33.629465 0.1447 BFGS: 31 19:03:24 -33.636543 0.1252 BFGS: 32 19:03:24 -33.642673 0.1251 BFGS: 33 19:03:24 -33.647845 0.1283 BFGS: 34 19:03:24 -33.652091 0.1311 BFGS: 35 19:03:24 -33.655482 0.1336 BFGS: 36 19:03:24 -33.658122 0.1358 BFGS: 37 19:03:24 -33.660158 0.1374 BFGS: 38 19:03:24 -33.661784 0.1384 BFGS: 39 19:03:24 -33.663252 0.1386 BFGS: 40 19:03:24 -33.664837 0.1379 BFGS: 41 19:03:24 -33.666748 0.1361 BFGS: 42 19:03:24 -33.669074 0.1332 BFGS: 43 19:03:24 -33.671853 0.1295 BFGS: 44 19:03:24 -33.675077 0.1248 BFGS: 45 19:03:24 -33.678720 0.1201 BFGS: 46 19:03:24 -33.682746 0.1201 BFGS: 47 19:03:24 -33.687118 0.1198 BFGS: 48 19:03:24 -33.691796 0.1192 BFGS: 49 19:03:24 -33.696743 0.1182 BFGS: 50 19:03:24 -33.701926 0.1170 BFGS: 51 19:03:24 -33.707314 0.1156 BFGS: 52 19:03:24 -33.712882 0.1139 BFGS: 53 19:03:24 -33.718605 0.1121 BFGS: 54 19:03:24 -33.724465 0.1102 BFGS: 55 19:03:24 -33.730440 0.1154 BFGS: 56 19:03:24 -33.736557 0.1243 BFGS: 57 19:03:24 -33.743442 0.1330 BFGS: 58 19:03:24 -33.750305 0.1410 BFGS: 59 19:03:24 -33.757008 0.1477 BFGS: 60 19:03:24 -33.763509 0.1529 BFGS: 61 19:03:24 -33.769750 0.1557 BFGS: 62 19:03:24 -33.775651 0.1554 BFGS: 63 19:03:24 -33.781103 0.1505 BFGS: 64 19:03:24 -33.785968 0.1396 BFGS: 65 19:03:24 -33.790104 0.1198 BFGS: 66 19:03:24 -33.793341 0.1050 BFGS: 67 19:03:24 -33.795562 0.1078 BFGS: 68 19:03:24 -33.798520 0.1019 BFGS: 69 19:03:24 -33.800525 0.0878 BFGS: 70 19:03:24 -33.801293 0.0777 BFGS: 71 19:03:24 -33.801866 0.0711 BFGS: 72 19:03:24 -33.802921 0.0631 BFGS: 73 19:03:24 -33.805109 0.0641 BFGS: 74 19:03:24 -33.808190 0.0937 BFGS: 75 19:03:24 -33.811310 0.1104 BFGS: 76 19:03:24 -33.814552 0.1191 BFGS: 77 19:03:24 -33.817867 0.1221 BFGS: 78 19:03:24 -33.821182 0.1207 BFGS: 79 19:03:24 -33.824424 0.1156 BFGS: 80 19:03:24 -33.827547 0.1070 BFGS: 81 19:03:24 -33.830438 0.0954 BFGS: 82 19:03:24 -33.832994 0.0811 BFGS: 83 19:03:24 -33.835117 0.0643 BFGS: 84 19:03:24 -33.836705 0.0447 BFGS: 85 19:03:24 -33.837645 0.0218 BFGS: 86 19:03:24 -33.837833 0.0045 BFGS: 87 19:03:24 -33.837839 0.0027 BFGS: 88 19:03:24 -33.837844 0.0004 BFGS: 89 19:03:24 -33.837844 0.0003 BFGS: 90 19:03:24 -33.837844 0.0001 BFGS: 91 19:03:24 -33.837844 0.0000 BFGS: 92 19:03:24 -33.837844 0.0000 BFGS: 93 19:03:24 -33.837844 0.0000 BFGS: 94 19:03:24 -33.837844 0.0000 BFGS: 95 19:03:24 -33.837844 0.0000 BFGS: 96 19:03:24 -33.837844 0.0000 BFGS: 97 19:03:24 -33.837844 0.0000 BFGS: 98 19:03:24 -33.837844 0.0000 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