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 11:31:20 -58.905047 0.4545 BFGS: 1 11:31:20 -58.927582 0.3813 BFGS: 2 11:31:20 -58.972424 0.2330 BFGS: 3 11:31:20 -58.976822 0.1561 BFGS: 4 11:31:20 -58.980149 0.1487 BFGS: 5 11:31:20 -58.986320 0.2254 BFGS: 6 11:31:20 -58.990879 0.1646 BFGS: 7 11:31:20 -58.992635 0.0862 BFGS: 8 11:31:20 -58.993190 0.0569 BFGS: 9 11:31:20 -58.994117 0.1364 BFGS: 10 11:31:20 -58.996269 0.2433 BFGS: 11 11:31:20 -59.000198 0.3302 BFGS: 12 11:31:21 -59.004585 0.2972 BFGS: 13 11:31:21 -59.007594 0.1445 BFGS: 14 11:31:21 -59.008428 0.0232 BFGS: 15 11:31:21 -59.008469 0.0168 BFGS: 16 11:31:21 -59.008532 0.0188 BFGS: 17 11:31:21 -59.008583 0.0124 BFGS: 18 11:31:22 -59.008607 0.0092 BFGS: 19 11:31:23 -59.008614 0.0078 BFGS: 20 11:31:23 -59.008620 0.0068 BFGS: 21 11:31:23 -59.008632 0.0100 BFGS: 22 11:31:23 -59.008654 0.0163 BFGS: 23 11:31:23 -59.008683 0.0192 BFGS: 24 11:31:23 -59.008703 0.0126 BFGS: 25 11:31:23 -59.008707 0.0035 BFGS: 26 11:31:23 -59.008707 0.0003 BFGS: 27 11:31:23 -59.008707 0.0000 BFGS: 28 11:31:23 -59.008707 0.0000 BFGS: 29 11:31:23 -59.008707 0.0000 BFGS: 30 11:31:23 -59.008707 0.0000 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 11:31:26 -58.822628 0.4289 BFGS: 1 11:31:26 -58.838388 0.3332 BFGS: 2 11:31:26 -58.869638 0.1253 BFGS: 3 11:31:26 -58.870481 0.0799 BFGS: 4 11:31:26 -58.871597 0.1035 BFGS: 5 11:31:26 -58.879380 0.3587 BFGS: 6 11:31:26 -58.890591 0.5762 BFGS: 7 11:31:26 -58.900658 0.5547 BFGS: 8 11:31:26 -58.912658 0.2900 BFGS: 9 11:31:26 -58.922963 0.1952 BFGS: 10 11:31:26 -58.925698 0.2238 BFGS: 11 11:31:26 -58.942845 0.3406 BFGS: 12 11:31:27 -58.957741 0.3742 BFGS: 13 11:31:27 -58.973577 0.3779 BFGS: 14 11:31:27 -58.986466 0.2138 BFGS: 15 11:31:27 -58.994116 0.1688 BFGS: 16 11:31:27 -58.999196 0.1581 BFGS: 17 11:31:27 -59.002797 0.1147 BFGS: 18 11:31:27 -59.005368 0.0613 BFGS: 19 11:31:27 -59.006192 0.0386 BFGS: 20 11:31:28 -59.006223 0.0433 BFGS: 21 11:31:28 -59.006258 0.0429 BFGS: 22 11:31:28 -59.006414 0.0410 BFGS: 23 11:31:28 -59.006777 0.0401 BFGS: 24 11:31:28 -59.007474 0.0514 BFGS: 25 11:31:28 -59.008224 0.0397 BFGS: 26 11:31:28 -59.008616 0.0138 BFGS: 27 11:31:28 -59.008700 0.0015 BFGS: 28 11:31:28 -59.008707 0.0001 BFGS: 29 11:31:28 -59.008707 0.0000 BFGS: 30 11:31:29 -59.008707 0.0000 BFGS: 31 11:31:29 -59.008707 0.0000 BFGS: 32 11:31:29 -59.008707 0.0000 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