element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 14:36:33 -58.905047 0.454514 BFGS: 1 14:36:33 -58.927582 0.381278 BFGS: 2 14:36:33 -58.972424 0.232968 BFGS: 3 14:36:33 -58.976822 0.156124 BFGS: 4 14:36:33 -58.980149 0.148739 BFGS: 5 14:36:33 -58.986320 0.225367 BFGS: 6 14:36:33 -58.990879 0.164552 BFGS: 7 14:36:33 -58.992635 0.086230 BFGS: 8 14:36:33 -58.993190 0.056941 BFGS: 9 14:36:33 -58.994117 0.136436 BFGS: 10 14:36:33 -58.996269 0.243340 BFGS: 11 14:36:33 -59.000198 0.330154 BFGS: 12 14:36:33 -59.004585 0.297179 BFGS: 13 14:36:33 -59.007594 0.144520 BFGS: 14 14:36:33 -59.008428 0.023153 BFGS: 15 14:36:33 -59.008469 0.016800 BFGS: 16 14:36:33 -59.008532 0.018783 BFGS: 17 14:36:33 -59.008583 0.012441 BFGS: 18 14:36:33 -59.008607 0.009157 BFGS: 19 14:36:33 -59.008614 0.007808 BFGS: 20 14:36:33 -59.008620 0.006756 BFGS: 21 14:36:33 -59.008632 0.010011 BFGS: 22 14:36:33 -59.008654 0.016325 BFGS: 23 14:36:33 -59.008683 0.019192 BFGS: 24 14:36:33 -59.008703 0.012627 BFGS: 25 14:36:33 -59.008707 0.003525 BFGS: 26 14:36:33 -59.008707 0.000284 BFGS: 27 14:36:33 -59.008707 0.000017 BFGS: 28 14:36:34 -59.008707 0.000002 BFGS: 29 14:36:34 -59.008707 0.000000 BFGS: 30 14:36:34 -59.008707 0.000000 Minimization converged after 30 steps. Maximum force component: 1.6806994888466593e-10 eV/Angstrom Maximum stress component: 1.1149714407847658e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[5.84465686e-01 7.24341594e-01 7.80501602e-01] [2.75658406e-01 8.60124092e-01 4.47168269e-01] [1.39875908e-01 4.15534314e-01 1.13834935e-01] [7.24341594e-01 5.84465686e-01 2.19498398e-01] [8.60124092e-01 2.75658406e-01 5.52831731e-01] [4.15534314e-01 1.39875908e-01 8.86165065e-01] [5.34026015e-01 3.09518762e-16 6.66666667e-01] [1.00000000e+00 5.34026015e-01 3.33333333e-01] [4.65973985e-01 4.65973985e-01 3.90321802e-32]] cellpar = Cell([[4.898270677939752, -8.01206353354984e-19, 2.469734717393029e-39], [-2.449135338969876, 4.242026841708245, -1.8045641503313434e-37], [2.721629684718652e-39, -1.0737093754314643e-37, 5.355137429352438]]) forces = [[-5.54839782e-11 -1.62036771e-10 -6.83073887e-11] [ 1.68069949e-10 3.29678507e-11 -6.83073887e-11] [-1.12585971e-10 1.29068920e-10 -6.83073887e-11] [-1.12585971e-10 -1.29068920e-10 6.83073887e-11] [-5.54839782e-11 1.62036771e-10 6.83073887e-11] [ 1.68069949e-10 -3.29678507e-11 6.83073887e-11] [ 1.52085597e-10 -2.26456110e-29 7.66823854e-50] [-7.60427987e-11 1.31709991e-10 -5.28057320e-31] [-7.60427987e-11 -1.31709991e-10 5.52627904e-48]] stress = [-1.11497144e-11 -1.11497144e-11 4.30901087e-12 -5.86975117e-49 -1.85463769e-49 1.09369967e-27] energy per atom = -6.4605163568799036 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 14:36:35 -58.822628 0.428908 BFGS: 1 14:36:35 -58.838388 0.333198 BFGS: 2 14:36:35 -58.869638 0.125340 BFGS: 3 14:36:35 -58.870481 0.079911 BFGS: 4 14:36:35 -58.871597 0.103479 BFGS: 5 14:36:35 -58.879380 0.358697 BFGS: 6 14:36:35 -58.890591 0.576240 BFGS: 7 14:36:35 -58.900658 0.554652 BFGS: 8 14:36:35 -58.912658 0.289959 BFGS: 9 14:36:35 -58.922963 0.195158 BFGS: 10 14:36:35 -58.925698 0.223790 BFGS: 11 14:36:35 -58.942845 0.340595 BFGS: 12 14:36:35 -58.957741 0.374154 BFGS: 13 14:36:35 -58.973577 0.377930 BFGS: 14 14:36:35 -58.986466 0.213789 BFGS: 15 14:36:35 -58.994116 0.168818 BFGS: 16 14:36:35 -58.999196 0.158147 BFGS: 17 14:36:35 -59.002797 0.114666 BFGS: 18 14:36:35 -59.005368 0.061296 BFGS: 19 14:36:35 -59.006192 0.038650 BFGS: 20 14:36:35 -59.006223 0.043302 BFGS: 21 14:36:35 -59.006258 0.042916 BFGS: 22 14:36:35 -59.006414 0.040986 BFGS: 23 14:36:35 -59.006777 0.040076 BFGS: 24 14:36:35 -59.007474 0.051440 BFGS: 25 14:36:35 -59.008224 0.039665 BFGS: 26 14:36:35 -59.008616 0.013780 BFGS: 27 14:36:35 -59.008700 0.001474 BFGS: 28 14:36:35 -59.008707 0.000092 BFGS: 29 14:36:35 -59.008707 0.000013 BFGS: 30 14:36:35 -59.008707 0.000001 BFGS: 31 14:36:36 -59.008707 0.000000 BFGS: 32 14:36:36 -59.008707 0.000000 Minimization converged after 32 steps. Maximum force component: 3.891284264552411e-09 eV/Angstrom Maximum stress component: 3.095491989717936e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[4.15534314e-01 2.75658406e-01 7.80501602e-01] [7.24341594e-01 1.39875908e-01 4.47168268e-01] [8.60124092e-01 5.84465686e-01 1.13834935e-01] [2.75658406e-01 4.15534314e-01 2.19498398e-01] [1.39875908e-01 7.24341594e-01 5.52831732e-01] [5.84465686e-01 8.60124092e-01 8.86165065e-01] [4.65973985e-01 5.05889714e-17 6.66666667e-01] [1.00000000e+00 4.65973985e-01 3.33333333e-01] [5.34026015e-01 5.34026015e-01 0.00000000e+00]] cellpar = Cell([[4.898270677419944, 5.1495463568413854e-18, -3.106953791222442e-38], [-2.449135338709972, 4.242026841258087, 2.6061044030175723e-37], [-3.4699270068471393e-38, 9.742706102598827e-37, 5.355137428646026]]) forces = [[ 1.99240479e-09 -3.34295259e-09 3.55773067e-09] [ 1.89887947e-09 3.39694946e-09 3.55773067e-09] [-3.89128426e-09 -5.39968693e-11 3.55773067e-09] [-3.89128426e-09 5.39968693e-11 -3.55773067e-09] [ 1.99240479e-09 3.34295259e-09 -3.55773067e-09] [ 1.89887947e-09 -3.39694946e-09 -3.55773067e-09] [-1.50585430e-09 -1.58310290e-27 9.55157447e-48] [ 7.52927148e-10 -1.30410808e-09 -1.40815285e-30] [ 7.52927148e-10 1.30410808e-09 -7.04076427e-31]] stress = [2.63828061e-10 2.63828061e-10 3.09549199e-10 9.16617450e-47 5.82478634e-47 6.54080217e-26] energy per atom = -6.460516356875072 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0