element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 15:04:35 -466.325836 19.6071 BFGS: 1 15:04:35 -469.123951 2.5241 BFGS: 2 15:04:36 -469.791363 2.4851 BFGS: 3 15:04:36 -471.309809 1.1099 BFGS: 4 15:04:36 -471.289878 2.1521 BFGS: 5 15:04:36 -471.416362 0.6632 BFGS: 6 15:04:36 -471.459747 0.4602 BFGS: 7 15:04:36 -471.518941 0.7384 BFGS: 8 15:04:36 -471.542827 0.3846 BFGS: 9 15:04:36 -471.640403 0.4343 BFGS: 10 15:04:36 -471.719559 0.6979 BFGS: 11 15:04:36 -471.790484 0.7949 BFGS: 12 15:04:36 -471.855569 0.7962 BFGS: 13 15:04:36 -471.916046 0.7302 BFGS: 14 15:04:36 -471.972634 0.6136 BFGS: 15 15:04:36 -472.025898 0.4629 BFGS: 16 15:04:36 -472.076490 0.2978 BFGS: 17 15:04:37 -472.125171 0.2742 BFGS: 18 15:04:37 -472.172654 0.2694 BFGS: 19 15:04:37 -472.219446 0.2617 BFGS: 20 15:04:37 -472.265794 0.2516 BFGS: 21 15:04:37 -472.311700 0.3328 BFGS: 22 15:04:37 -472.356975 0.3967 BFGS: 23 15:04:37 -472.401287 0.4441 BFGS: 24 15:04:37 -472.444197 0.4764 BFGS: 25 15:04:37 -472.485201 0.4945 BFGS: 26 15:04:38 -472.523742 0.4986 BFGS: 27 15:04:38 -472.562431 0.4881 BFGS: 28 15:04:38 -472.596138 0.5224 BFGS: 29 15:04:38 -472.626067 0.4860 BFGS: 30 15:04:38 -472.651028 0.4227 BFGS: 31 15:04:38 -472.670184 0.3260 BFGS: 32 15:04:39 -472.682494 0.1890 BFGS: 33 15:04:39 -472.687354 0.0783 BFGS: 34 15:04:39 -472.691111 0.0760 BFGS: 35 15:04:39 -472.696994 0.1196 BFGS: 36 15:04:40 -472.700440 0.1007 BFGS: 37 15:04:40 -472.704572 0.0905 BFGS: 38 15:04:40 -472.710377 0.1025 BFGS: 39 15:04:41 -472.720434 0.2522 BFGS: 40 15:04:41 -472.735445 0.3736 BFGS: 41 15:04:42 -472.754960 0.3942 BFGS: 42 15:04:42 -472.771798 0.3636 BFGS: 43 15:04:42 -472.790341 0.1872 BFGS: 44 15:04:43 -472.833604 0.1653 BFGS: 45 15:04:43 -472.869067 0.1910 BFGS: 46 15:04:44 -472.898149 0.2001 BFGS: 47 15:04:44 -472.927356 0.1365 BFGS: 48 15:04:44 -472.945637 0.1788 BFGS: 49 15:04:44 -472.956418 0.1706 BFGS: 50 15:04:45 -472.965525 0.2997 BFGS: 51 15:04:45 -472.978233 0.0924 BFGS: 52 15:04:45 -472.980915 0.2852 BFGS: 53 15:04:45 -472.984254 0.0561 BFGS: 54 15:04:45 -472.986597 0.0608 BFGS: 55 15:04:46 -472.989330 0.1500 BFGS: 56 15:04:46 -472.990892 0.1258 BFGS: 57 15:04:46 -472.991813 0.0338 BFGS: 58 15:04:46 -472.992446 0.0191 BFGS: 59 15:04:46 -472.992953 0.0365 BFGS: 60 15:04:46 -472.993129 0.0299 BFGS: 61 15:04:46 -472.993179 0.0177 BFGS: 62 15:04:46 -472.993173 0.0032 BFGS: 63 15:04:47 -472.993127 0.0143 BFGS: 64 15:04:47 -472.993074 0.0252 BFGS: 65 15:04:47 -472.993076 0.0232 BFGS: 66 15:04:47 -472.993161 0.0113 BFGS: 67 15:04:47 -472.993248 0.0022 BFGS: 68 15:04:47 -472.993284 0.0003 BFGS: 69 15:04:47 -472.993289 0.0002 BFGS: 70 15:04:47 -472.993289 0.0000 BFGS: 71 15:04:47 -472.993289 0.0000 BFGS: 72 15:04:47 -472.993289 0.0000 BFGS: 73 15:04:47 -472.993289 0.0000 BFGS: 74 15:04:47 -472.993289 0.0000 Minimization converged after 74 steps. Maximum force component: 1.536682324053657e-09 eV/Angstrom Maximum stress component: 1.0495444186501893e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.58986673 0.70800554 0.22005646] [0.91013327 0.29199446 0.72005646] [0.41013327 0.20800554 0.27994354] [0.08986673 0.79199446 0.77994354] [0.22005646 0.58986673 0.70800554] [0.72005646 0.91013327 0.29199446] [0.27994354 0.41013327 0.20800554] [0.77994354 0.08986673 0.79199446] [0.70800554 0.22005646 0.58986673] [0.29199446 0.72005646 0.91013327] [0.20800554 0.27994354 0.41013327] [0.79199446 0.77994354 0.08986673] [0.41013327 0.29199446 0.77994354] [0.08986673 0.70800554 0.27994354] [0.58986673 0.79199446 0.72005646] [0.91013327 0.20800554 0.22005646] [0.77994354 0.41013327 0.29199446] [0.27994354 0.08986673 0.70800554] [0.72005646 0.58986673 0.79199446] [0.22005646 0.91013327 0.20800554] [0.29199446 0.77994354 0.41013327] [0.70800554 0.27994354 0.08986673] [0.79199446 0.72005646 0.58986673] [0.20800554 0.22005646 0.91013327] [0.71676195 0.53501065 0.08467444] [0.78323805 0.46498935 0.58467444] [0.28323805 0.03501065 0.41532556] [0.21676195 0.96498935 0.91532556] [0.08467444 0.71676195 0.53501065] [0.58467444 0.78323805 0.46498935] [0.41532556 0.28323805 0.03501065] [0.91532556 0.21676195 0.96498935] [0.53501065 0.08467444 0.71676195] [0.46498935 0.58467444 0.78323805] [0.03501065 0.41532556 0.28323805] [0.96498935 0.91532556 0.21676195] [0.28323805 0.46498935 0.91532556] [0.21676195 0.53501065 0.41532556] [0.71676195 0.96498935 0.58467444] [0.78323805 0.03501065 0.08467444] [0.91532556 0.28323805 0.46498935] [0.41532556 0.21676195 0.53501065] [0.58467444 0.71676195 0.96498935] [0.08467444 0.78323805 0.03501065] [0.46498935 0.91532556 0.28323805] [0.53501065 0.41532556 0.21676195] [0.96498935 0.58467444 0.71676195] [0.03501065 0.08467444 0.78323805] [0.67071934 0.68348256 0.08999575] [0.82928066 0.31651744 0.58999575] [0.32928066 0.18348256 0.41000425] [0.17071934 0.81651744 0.91000425] [0.08999575 0.67071934 0.68348256] [0.58999575 0.82928066 0.31651744] [0.41000425 0.32928066 0.18348256] [0.91000425 0.17071934 0.81651744] [0.68348256 0.08999575 0.67071934] [0.31651744 0.58999575 0.82928066] [0.18348256 0.41000425 0.32928066] [0.81651744 0.91000425 0.17071934] [0.32928066 0.31651744 0.91000425] [0.17071934 0.68348256 0.41000425] [0.67071934 0.81651744 0.58999575] [0.82928066 0.18348256 0.08999575] [0.91000425 0.32928066 0.31651744] [0.41000425 0.17071934 0.68348256] [0.58999575 0.67071934 0.81651744] [0.08999575 0.82928066 0.18348256] [0.31651744 0.91000425 0.32928066] [0.68348256 0.41000425 0.17071934] [0.81651744 0.58999575 0.67071934] [0.18348256 0.08999575 0.82928066]] cellpar = Cell([[10.385411099155764, 1.288295506884869e-36, 0.0], [-6.696224426656321e-36, 10.385411099155764, 0.0], [0.0, 0.0, 10.385411099155764]]) forces = [[ 6.22985988e-10 -3.09545964e-10 -4.32803160e-10] [-6.22985988e-10 3.09545964e-10 -4.32803160e-10] [-6.22985988e-10 -3.09545964e-10 4.32803160e-10] [ 6.22985988e-10 3.09545964e-10 4.32803160e-10] [-4.32803160e-10 6.22985988e-10 -3.09545964e-10] [-4.32803160e-10 -6.22985988e-10 3.09545964e-10] [ 4.32803160e-10 -6.22985988e-10 -3.09545964e-10] [ 4.32803160e-10 6.22985988e-10 3.09545964e-10] [-3.09545964e-10 -4.32803160e-10 6.22985988e-10] [ 3.09545964e-10 -4.32803160e-10 -6.22985988e-10] [-3.09545964e-10 4.32803160e-10 -6.22985988e-10] [ 3.09545964e-10 4.32803160e-10 6.22985988e-10] [-6.22985988e-10 3.09545964e-10 4.32803160e-10] [ 6.22985988e-10 -3.09545964e-10 4.32803160e-10] [ 6.22985988e-10 3.09545964e-10 -4.32803160e-10] [-6.22985988e-10 -3.09545964e-10 -4.32803160e-10] [ 4.32803160e-10 -6.22985988e-10 3.09545964e-10] [ 4.32803160e-10 6.22985988e-10 -3.09545964e-10] [-4.32803160e-10 6.22985988e-10 3.09545964e-10] [-4.32803160e-10 -6.22985988e-10 -3.09545964e-10] [ 3.09545964e-10 4.32803160e-10 -6.22985988e-10] [-3.09545964e-10 4.32803160e-10 6.22985988e-10] [ 3.09545964e-10 -4.32803160e-10 6.22985988e-10] [-3.09545964e-10 -4.32803160e-10 -6.22985988e-10] [-1.72089353e-10 8.60178401e-10 -2.61232523e-10] [ 1.72089353e-10 -8.60178401e-10 -2.61232523e-10] [ 1.72089353e-10 8.60178401e-10 2.61232523e-10] [-1.72089353e-10 -8.60178401e-10 2.61232523e-10] [-2.61232523e-10 -1.72089353e-10 8.60178401e-10] [-2.61232523e-10 1.72089353e-10 -8.60178401e-10] [ 2.61232523e-10 1.72089353e-10 8.60178401e-10] [ 2.61232523e-10 -1.72089353e-10 -8.60178401e-10] [ 8.60178401e-10 -2.61232523e-10 -1.72089353e-10] [-8.60178401e-10 -2.61232523e-10 1.72089353e-10] [ 8.60178401e-10 2.61232523e-10 1.72089353e-10] [-8.60178401e-10 2.61232523e-10 -1.72089353e-10] [ 1.72089353e-10 -8.60178401e-10 2.61232523e-10] [-1.72089353e-10 8.60178401e-10 2.61232523e-10] [-1.72089353e-10 -8.60178401e-10 -2.61232523e-10] [ 1.72089353e-10 8.60178401e-10 -2.61232523e-10] [ 2.61232523e-10 1.72089353e-10 -8.60178401e-10] [ 2.61232523e-10 -1.72089353e-10 8.60178401e-10] [-2.61232523e-10 -1.72089353e-10 -8.60178401e-10] [-2.61232523e-10 1.72089353e-10 8.60178401e-10] [-8.60178401e-10 2.61232523e-10 1.72089353e-10] [ 8.60178401e-10 2.61232523e-10 -1.72089353e-10] [-8.60178401e-10 -2.61232523e-10 -1.72089353e-10] [ 8.60178401e-10 -2.61232523e-10 1.72089353e-10] [-5.95733119e-11 -1.53668232e-09 -6.15897919e-10] [ 5.95733119e-11 1.53668232e-09 -6.15897919e-10] [ 5.95733119e-11 -1.53668232e-09 6.15897919e-10] [-5.95733119e-11 1.53668232e-09 6.15897919e-10] [-6.15897919e-10 -5.95733119e-11 -1.53668232e-09] [-6.15897919e-10 5.95733119e-11 1.53668232e-09] [ 6.15897919e-10 5.95733119e-11 -1.53668232e-09] [ 6.15897919e-10 -5.95733119e-11 1.53668232e-09] [-1.53668232e-09 -6.15897919e-10 -5.95733119e-11] [ 1.53668232e-09 -6.15897919e-10 5.95733119e-11] [-1.53668232e-09 6.15897919e-10 5.95733119e-11] [ 1.53668232e-09 6.15897919e-10 -5.95733119e-11] [ 5.95733119e-11 1.53668232e-09 6.15897919e-10] [-5.95733119e-11 -1.53668232e-09 6.15897919e-10] [-5.95733119e-11 1.53668232e-09 -6.15897919e-10] [ 5.95733119e-11 -1.53668232e-09 -6.15897919e-10] [ 6.15897919e-10 5.95733119e-11 1.53668232e-09] [ 6.15897919e-10 -5.95733119e-11 -1.53668232e-09] [-6.15897919e-10 -5.95733119e-11 1.53668232e-09] [-6.15897919e-10 5.95733119e-11 -1.53668232e-09] [ 1.53668232e-09 6.15897919e-10 5.95733119e-11] [-1.53668232e-09 6.15897919e-10 -5.95733119e-11] [ 1.53668232e-09 -6.15897919e-10 -5.95733119e-11] [-1.53668232e-09 -6.15897919e-10 5.95733119e-11]] stress = [ 1.04954442e-12 1.04954442e-12 1.04954442e-12 0.00000000e+00 0.00000000e+00 -5.76151051e-64] energy per atom = -6.47334461344403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0