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 16:26:05 -466.325836 19.607117 BFGS: 1 16:26:06 -469.123951 2.524121 BFGS: 2 16:26:06 -469.791363 2.485116 BFGS: 3 16:26:06 -471.309809 1.109913 BFGS: 4 16:26:06 -471.289878 2.152133 BFGS: 5 16:26:06 -471.416362 0.663238 BFGS: 6 16:26:06 -471.459747 0.460154 BFGS: 7 16:26:06 -471.518941 0.738439 BFGS: 8 16:26:06 -471.542827 0.384640 BFGS: 9 16:26:06 -471.640403 0.434319 BFGS: 10 16:26:06 -471.719559 0.697864 BFGS: 11 16:26:06 -471.790484 0.794860 BFGS: 12 16:26:06 -471.855569 0.796200 BFGS: 13 16:26:06 -471.916046 0.730227 BFGS: 14 16:26:07 -471.972634 0.613588 BFGS: 15 16:26:07 -472.025898 0.462936 BFGS: 16 16:26:07 -472.076490 0.297810 BFGS: 17 16:26:08 -472.125171 0.274176 BFGS: 18 16:26:09 -472.172654 0.269385 BFGS: 19 16:26:09 -472.219446 0.261723 BFGS: 20 16:26:10 -472.265794 0.251641 BFGS: 21 16:26:10 -472.311700 0.332836 BFGS: 22 16:26:10 -472.356975 0.396703 BFGS: 23 16:26:11 -472.401287 0.444089 BFGS: 24 16:26:11 -472.444197 0.476388 BFGS: 25 16:26:11 -472.485201 0.494468 BFGS: 26 16:26:11 -472.523742 0.498598 BFGS: 27 16:26:12 -472.562431 0.488057 BFGS: 28 16:26:12 -472.596138 0.522394 BFGS: 29 16:26:13 -472.626067 0.485975 BFGS: 30 16:26:13 -472.651028 0.422719 BFGS: 31 16:26:13 -472.670184 0.325964 BFGS: 32 16:26:13 -472.682494 0.188973 BFGS: 33 16:26:13 -472.687354 0.078300 BFGS: 34 16:26:13 -472.691111 0.076046 BFGS: 35 16:26:13 -472.696994 0.119602 BFGS: 36 16:26:14 -472.700440 0.100737 BFGS: 37 16:26:14 -472.704572 0.090522 BFGS: 38 16:26:14 -472.710377 0.102504 BFGS: 39 16:26:14 -472.720434 0.252228 BFGS: 40 16:26:14 -472.735445 0.373558 BFGS: 41 16:26:15 -472.754960 0.394231 BFGS: 42 16:26:15 -472.771798 0.363622 BFGS: 43 16:26:15 -472.790341 0.187250 BFGS: 44 16:26:15 -472.833604 0.165327 BFGS: 45 16:26:15 -472.869067 0.191014 BFGS: 46 16:26:16 -472.898149 0.200079 BFGS: 47 16:26:16 -472.927356 0.136501 BFGS: 48 16:26:16 -472.945637 0.178823 BFGS: 49 16:26:16 -472.956418 0.170603 BFGS: 50 16:26:16 -472.965525 0.299736 BFGS: 51 16:26:16 -472.978233 0.092442 BFGS: 52 16:26:17 -472.980915 0.285167 BFGS: 53 16:26:17 -472.984254 0.056115 BFGS: 54 16:26:17 -472.986597 0.060799 BFGS: 55 16:26:17 -472.989330 0.149984 BFGS: 56 16:26:17 -472.990892 0.125784 BFGS: 57 16:26:17 -472.991813 0.033840 BFGS: 58 16:26:18 -472.992446 0.019090 BFGS: 59 16:26:18 -472.992953 0.036525 BFGS: 60 16:26:18 -472.993129 0.029950 BFGS: 61 16:26:18 -472.993179 0.017731 BFGS: 62 16:26:18 -472.993173 0.003151 BFGS: 63 16:26:18 -472.993127 0.014315 BFGS: 64 16:26:18 -472.993074 0.025241 BFGS: 65 16:26:19 -472.993076 0.023180 BFGS: 66 16:26:19 -472.993161 0.011301 BFGS: 67 16:26:19 -472.993248 0.002197 BFGS: 68 16:26:19 -472.993284 0.000337 BFGS: 69 16:26:19 -472.993289 0.000211 BFGS: 70 16:26:19 -472.993289 0.000044 BFGS: 71 16:26:19 -472.993289 0.000002 BFGS: 72 16:26:19 -472.993289 0.000000 BFGS: 73 16:26:20 -472.993289 0.000000 BFGS: 74 16:26:20 -472.993289 0.000000 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, 7.928731974614639e-37, 0.0], [-3.6003593380943725e-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 -3.31484103e-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