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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 11:58:34 -140.891957 12.379180 BFGS: 1 11:58:34 -146.049815 10.873979 BFGS: 2 11:58:35 -148.022205 4.687196 BFGS: 3 11:58:35 -148.938291 4.371833 BFGS: 4 11:58:35 -150.124474 3.757401 BFGS: 5 11:58:35 -151.101063 3.026336 BFGS: 6 11:58:35 -151.902260 2.266555 BFGS: 7 11:58:35 -152.560610 1.411155 BFGS: 8 11:58:35 -153.072736 1.283920 BFGS: 9 11:58:35 -152.424775 16.834063 BFGS: 10 11:58:36 -153.314704 1.348058 BFGS: 11 11:58:36 -153.461012 1.328509 BFGS: 12 11:58:36 -153.658356 1.236908 BFGS: 13 11:58:36 -153.823884 1.097304 BFGS: 14 11:58:36 -153.963076 0.922252 BFGS: 15 11:58:36 -154.052015 2.224821 BFGS: 16 11:58:36 -154.138782 1.623328 BFGS: 17 11:58:36 -154.202272 0.787032 BFGS: 18 11:58:36 -154.242034 0.554875 BFGS: 19 11:58:37 -154.263666 0.440384 BFGS: 20 11:58:37 -154.283717 0.475902 BFGS: 21 11:58:37 -154.312909 0.408584 BFGS: 22 11:58:37 -154.338077 0.389769 BFGS: 23 11:58:37 -154.361672 0.382776 BFGS: 24 11:58:37 -154.382802 0.438200 BFGS: 25 11:58:37 -154.398066 0.344175 BFGS: 26 11:58:37 -154.403502 0.200604 BFGS: 27 11:58:38 -154.406142 0.153531 BFGS: 28 11:58:38 -154.409092 0.222120 BFGS: 29 11:58:38 -154.412941 0.287256 BFGS: 30 11:58:38 -154.418066 0.229245 BFGS: 31 11:58:38 -154.424471 0.315961 BFGS: 32 11:58:38 -154.431432 0.343410 BFGS: 33 11:58:38 -154.439164 0.347126 BFGS: 34 11:58:38 -154.447517 0.390730 BFGS: 35 11:58:38 -154.456336 0.477235 BFGS: 36 11:58:39 -154.465509 0.546035 BFGS: 37 11:58:39 -154.474951 0.601550 BFGS: 38 11:58:39 -154.484595 0.646628 BFGS: 39 11:58:39 -154.494386 0.683189 BFGS: 40 11:58:39 -154.504276 0.712605 BFGS: 41 11:58:39 -154.514223 0.735907 BFGS: 42 11:58:39 -154.524188 0.753904 BFGS: 43 11:58:39 -154.534136 0.767255 BFGS: 44 11:58:40 -154.544035 0.776511 BFGS: 45 11:58:40 -154.553856 0.782139 BFGS: 46 11:58:40 -154.563572 0.784542 BFGS: 47 11:58:40 -154.573160 0.784069 BFGS: 48 11:58:40 -154.582597 0.781021 BFGS: 49 11:58:40 -154.591863 0.775660 BFGS: 50 11:58:40 -154.600941 0.768216 BFGS: 51 11:58:40 -154.609816 0.758884 BFGS: 52 11:58:41 -154.618472 0.747834 BFGS: 53 11:58:41 -154.626896 0.735211 BFGS: 54 11:58:41 -154.635078 0.721140 BFGS: 55 11:58:41 -154.643007 0.705726 BFGS: 56 11:58:41 -154.650674 0.689059 BFGS: 57 11:58:41 -154.658069 0.671211 BFGS: 58 11:58:41 -154.665185 0.652243 BFGS: 59 11:58:41 -154.672016 0.632206 BFGS: 60 11:58:41 -154.678554 0.611137 BFGS: 61 11:58:41 -154.684793 0.589067 BFGS: 62 11:58:42 -154.690728 0.566016 BFGS: 63 11:58:42 -154.696353 0.541998 BFGS: 64 11:58:42 -154.701664 0.517019 BFGS: 65 11:58:42 -154.706654 0.491076 BFGS: 66 11:58:42 -154.711320 0.464162 BFGS: 67 11:58:42 -154.715657 0.436258 BFGS: 68 11:58:42 -154.719660 0.407341 BFGS: 69 11:58:42 -154.723324 0.377374 BFGS: 70 11:58:42 -154.726647 0.346311 BFGS: 71 11:58:42 -154.729623 0.314090 BFGS: 72 11:58:43 -154.732248 0.280626 BFGS: 73 11:58:43 -154.734517 0.245807 BFGS: 74 11:58:43 -154.736427 0.209475 BFGS: 75 11:58:43 -154.737973 0.171399 BFGS: 76 11:58:43 -154.739151 0.131210 BFGS: 77 11:58:43 -154.739954 0.088246 BFGS: 78 11:58:43 -154.740379 0.040980 BFGS: 79 11:58:43 -154.740453 0.012797 BFGS: 80 11:58:43 -154.740459 0.013181 BFGS: 81 11:58:43 -154.740491 0.018969 BFGS: 82 11:58:44 -154.740513 0.028858 BFGS: 83 11:58:44 -154.740575 0.045949 BFGS: 84 11:58:44 -154.740665 0.058663 BFGS: 85 11:58:44 -154.740818 0.062010 BFGS: 86 11:58:44 -154.741001 0.049087 BFGS: 87 11:58:44 -154.741159 0.020426 BFGS: 88 11:58:44 -154.741230 0.012260 BFGS: 89 11:58:44 -154.741245 0.005193 BFGS: 90 11:58:44 -154.741247 0.001521 BFGS: 91 11:58:44 -154.741247 0.000408 BFGS: 92 11:58:44 -154.741247 0.000039 BFGS: 93 11:58:45 -154.741247 0.000039 BFGS: 94 11:58:45 -154.741247 0.000006 BFGS: 95 11:58:45 -154.741247 0.000003 BFGS: 96 11:58:45 -154.741247 0.000000 BFGS: 97 11:58:45 -154.741247 0.000000 BFGS: 98 11:58:45 -154.741247 0.000000 BFGS: 99 11:58:45 -154.741247 0.000000 Minimization converged after 99 steps. Maximum force component: 8.862429012879147e-09 eV/Angstrom Maximum stress component: 1.5486048270237478e-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] [2.03789659e-01 1.88784393e-35 5.31999380e-35] [7.96210341e-01 0.00000000e+00 1.35181850e-35] [2.96210341e-01 5.00000000e-01 5.00000000e-01] [7.03789659e-01 5.00000000e-01 5.00000000e-01] [1.07810480e-01 2.35099444e-36 5.00000000e-01] [8.92189520e-01 2.35098870e-38 5.00000000e-01] [3.92189520e-01 5.00000000e-01 0.00000000e+00] [6.07810480e-01 5.00000000e-01 5.73420825e-35] [0.00000000e+00 1.63300269e-01 0.00000000e+00] [0.00000000e+00 8.36699731e-01 0.00000000e+00] [5.00000000e-01 3.36699731e-01 5.00000000e-01] [5.00000000e-01 6.63300269e-01 5.00000000e-01] [1.37487499e-01 1.16784497e-01 2.22851785e-01] [8.62512501e-01 8.83215503e-01 2.22851785e-01] [8.62512501e-01 1.16784497e-01 7.77148215e-01] [1.37487499e-01 8.83215503e-01 7.77148215e-01] [3.62512501e-01 3.83215503e-01 2.77148215e-01] [6.37487499e-01 6.16784497e-01 2.77148215e-01] [6.37487499e-01 3.83215503e-01 7.22851785e-01] [3.62512501e-01 6.16784497e-01 7.22851785e-01]] cellpar = Cell([9.26627442638859, 9.443905535376846, 4.472812099617917]) forces = [[-1.82745041e-30 5.58744590e-30 3.30789994e-31] [ 5.48235122e-30 3.72496393e-30 4.41053325e-31] [ 0.00000000e+00 3.72496393e-30 -4.41053325e-31] [ 4.11176342e-30 5.12182541e-30 5.78882489e-31] [ 2.67974441e-10 1.86248197e-30 0.00000000e+00] [-2.67974441e-10 9.31240984e-31 1.76421330e-30] [-2.67974441e-10 -1.86248197e-30 0.00000000e+00] [ 2.67974441e-10 -9.31240984e-31 -1.76421330e-30] [ 8.86242901e-09 0.00000000e+00 0.00000000e+00] [-8.86242901e-09 0.00000000e+00 0.00000000e+00] [-8.86242901e-09 0.00000000e+00 0.00000000e+00] [ 8.86242901e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -5.29018485e-10 0.00000000e+00] [ 0.00000000e+00 5.29018485e-10 0.00000000e+00] [ 0.00000000e+00 5.29018485e-10 0.00000000e+00] [ 0.00000000e+00 -5.29018485e-10 0.00000000e+00] [ 7.09808770e-10 7.32063639e-10 -1.13978967e-09] [-7.09808770e-10 -7.32063639e-10 -1.13978967e-09] [-7.09808770e-10 7.32063639e-10 1.13978967e-09] [ 7.09808770e-10 -7.32063639e-10 1.13978967e-09] [-7.09808770e-10 -7.32063639e-10 1.13978967e-09] [ 7.09808770e-10 7.32063639e-10 1.13978967e-09] [ 7.09808770e-10 -7.32063639e-10 -1.13978967e-09] [-7.09808770e-10 7.32063639e-10 -1.13978967e-09]] stress = [-1.54860483e-10 -6.05143963e-11 -4.57689252e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.44755197200038 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0