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 10:20:42 -58.905047 0.454514 BFGS: 1 10:20:42 -58.927582 0.381278 BFGS: 2 10:20:42 -58.972424 0.232968 BFGS: 3 10:20:42 -58.976822 0.156124 BFGS: 4 10:20:43 -58.980149 0.148739 BFGS: 5 10:20:43 -58.986320 0.225367 BFGS: 6 10:20:43 -58.990879 0.164552 BFGS: 7 10:20:43 -58.992635 0.086230 BFGS: 8 10:20:43 -58.993190 0.056941 BFGS: 9 10:20:44 -58.994117 0.136436 BFGS: 10 10:20:44 -58.996269 0.243340 BFGS: 11 10:20:44 -59.000198 0.330154 BFGS: 12 10:20:45 -59.004585 0.297179 BFGS: 13 10:20:45 -59.007594 0.144520 BFGS: 14 10:20:45 -59.008428 0.023153 BFGS: 15 10:20:45 -59.008469 0.016800 BFGS: 16 10:20:46 -59.008532 0.018783 BFGS: 17 10:20:46 -59.008583 0.012441 BFGS: 18 10:20:46 -59.008607 0.009157 BFGS: 19 10:20:46 -59.008614 0.007808 BFGS: 20 10:20:47 -59.008620 0.006756 BFGS: 21 10:20:47 -59.008632 0.010011 BFGS: 22 10:20:47 -59.008654 0.016325 BFGS: 23 10:20:48 -59.008683 0.019192 BFGS: 24 10:20:48 -59.008703 0.012627 BFGS: 25 10:20:48 -59.008707 0.003525 BFGS: 26 10:20:48 -59.008707 0.000284 BFGS: 27 10:20:49 -59.008707 0.000017 BFGS: 28 10:20:49 -59.008707 0.000002 BFGS: 29 10:20:49 -59.008707 0.000000 BFGS: 30 10:20:50 -59.008707 0.000000 Minimization converged after 30 steps. Maximum force component: 1.6805351600337323e-10 eV/Angstrom Maximum stress component: 1.1155259524211533e-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] [0.00000000e+00 5.34026015e-01 3.33333333e-01] [4.65973985e-01 4.65973985e-01 0.00000000e+00]] cellpar = Cell([[4.898270677939733, -8.13642362977402e-19, 1.2990072904598558e-39], [-2.4491353389698665, 4.242026841708234, 2.2611593518235846e-39], [1.4296075944957551e-39, -4.234515725304685e-37, 5.355137429352471]]) forces = [[-5.54665982e-11 -1.62027830e-10 -6.83239149e-11] [ 1.68053516e-10 3.29784319e-11 -6.83239149e-11] [-1.12586918e-10 1.29049398e-10 -6.83239149e-11] [-1.12586918e-10 -1.29049398e-10 6.83239149e-11] [-5.54665982e-11 1.62027830e-10 6.83239149e-11] [ 1.68053516e-10 -3.29784319e-11 6.83239149e-11] [ 1.52250404e-10 -2.52900231e-29 -1.40815285e-30] [-7.61252021e-11 1.31852718e-10 4.22445856e-30] [-7.61252021e-11 -1.31852718e-10 -5.63261141e-30]] stress = [-1.11552595e-11 -1.11552595e-11 4.30175694e-12 -4.63015082e-32 -2.68514682e-48 -3.75151218e-27] energy per atom = -6.4605163568798964 =============================================== ==== 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 10:21:04 -58.822628 0.428908 BFGS: 1 10:21:04 -58.838388 0.333198 BFGS: 2 10:21:05 -58.869638 0.125340 BFGS: 3 10:21:05 -58.870481 0.079911 BFGS: 4 10:21:05 -58.871597 0.103479 BFGS: 5 10:21:05 -58.879380 0.358697 BFGS: 6 10:21:06 -58.890591 0.576240 BFGS: 7 10:21:06 -58.900658 0.554652 BFGS: 8 10:21:06 -58.912658 0.289959 BFGS: 9 10:21:06 -58.922963 0.195158 BFGS: 10 10:21:07 -58.925698 0.223790 BFGS: 11 10:21:07 -58.942845 0.340595 BFGS: 12 10:21:07 -58.957741 0.374154 BFGS: 13 10:21:08 -58.973577 0.377930 BFGS: 14 10:21:08 -58.986466 0.213789 BFGS: 15 10:21:09 -58.994116 0.168818 BFGS: 16 10:21:09 -58.999196 0.158147 BFGS: 17 10:21:09 -59.002797 0.114666 BFGS: 18 10:21:10 -59.005368 0.061296 BFGS: 19 10:21:10 -59.006192 0.038650 BFGS: 20 10:21:10 -59.006223 0.043302 BFGS: 21 10:21:11 -59.006258 0.042916 BFGS: 22 10:21:11 -59.006414 0.040986 BFGS: 23 10:21:12 -59.006777 0.040076 BFGS: 24 10:21:12 -59.007474 0.051440 BFGS: 25 10:21:12 -59.008224 0.039665 BFGS: 26 10:21:13 -59.008616 0.013780 BFGS: 27 10:21:13 -59.008700 0.001474 BFGS: 28 10:21:14 -59.008707 0.000092 BFGS: 29 10:21:14 -59.008707 0.000013 BFGS: 30 10:21:14 -59.008707 0.000001 BFGS: 31 10:21:15 -59.008707 0.000000 BFGS: 32 10:21:15 -59.008707 0.000000 Minimization converged after 32 steps. Maximum force component: 3.891256056215263e-09 eV/Angstrom Maximum stress component: 3.095474925751484e-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] [0.00000000e+00 4.65973985e-01 3.33333333e-01] [5.34026015e-01 5.34026015e-01 0.00000000e+00]] cellpar = Cell([[4.898270677419911, -1.501126078518433e-18, -2.3436637375013745e-39], [-2.4491353387099557, 4.242026841258054, 5.273296807392119e-37], [-2.6267645244319878e-39, -7.081799646922623e-37, 5.355137428646134]]) forces = [[ 1.99228529e-09 -3.34298901e-09 3.55766245e-09] [ 1.89897076e-09 3.39686418e-09 3.55766245e-09] [-3.89125606e-09 -5.38751702e-11 3.55766245e-09] [-3.89125606e-09 5.38751702e-11 -3.55766245e-09] [ 1.99228529e-09 3.34298901e-09 -3.55766245e-09] [ 1.89897076e-09 -3.39686418e-09 -3.55766245e-09] [-1.50587249e-09 4.61490311e-28 -2.11222928e-30] [ 7.52936243e-10 -1.30412383e-09 -2.81630571e-30] [ 7.52936243e-10 1.30412383e-09 5.63261141e-30]] stress = [ 2.63826823e-10 2.63826823e-10 3.09547493e-10 -7.83185647e-48 -1.22124264e-48 -2.81074014e-26] energy per atom = -6.460516356875055 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0