element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 14:48:05 -311.496436 4.131278 BFGS: 1 14:48:05 -311.267882 2.612680 BFGS: 2 14:48:05 -311.988601 1.669557 BFGS: 3 14:48:05 -311.741377 7.100064 BFGS: 4 14:48:05 -312.483572 1.228951 BFGS: 5 14:48:06 -312.634635 0.984194 BFGS: 6 14:48:06 -312.723488 1.591408 BFGS: 7 14:48:07 -312.792464 0.427032 BFGS: 8 14:48:07 -312.818190 0.240997 BFGS: 9 14:48:08 -312.879898 0.779188 BFGS: 10 14:48:08 -312.912904 0.509580 BFGS: 11 14:48:09 -312.948591 0.196429 BFGS: 12 14:48:10 -312.958052 0.172226 BFGS: 13 14:48:11 -312.965771 0.116170 BFGS: 14 14:48:12 -312.973334 0.128088 BFGS: 15 14:48:12 -312.978665 0.143251 BFGS: 16 14:48:13 -312.967369 0.289580 BFGS: 17 14:48:13 -312.986193 0.081537 BFGS: 18 14:48:14 -312.987588 0.079890 BFGS: 19 14:48:15 -312.990850 0.072927 BFGS: 20 14:48:16 -312.992727 0.075947 BFGS: 21 14:48:16 -312.995811 0.077517 BFGS: 22 14:48:17 -312.997813 0.074782 BFGS: 23 14:48:17 -312.999669 0.070687 BFGS: 24 14:48:18 -313.001985 0.066849 BFGS: 25 14:48:18 -313.005014 0.084828 BFGS: 26 14:48:19 -313.007667 0.066552 BFGS: 27 14:48:19 -313.009254 0.069372 BFGS: 28 14:48:20 -313.010382 0.075040 BFGS: 29 14:48:20 -313.011947 0.082002 BFGS: 30 14:48:21 -313.014467 0.092479 BFGS: 31 14:48:21 -313.017451 0.100715 BFGS: 32 14:48:22 -313.019415 0.101846 BFGS: 33 14:48:22 -313.020119 0.094696 BFGS: 34 14:48:23 -313.020542 0.085047 BFGS: 35 14:48:23 -313.021232 0.068289 BFGS: 36 14:48:24 -313.023374 0.088280 BFGS: 37 14:48:25 -313.024716 0.124596 BFGS: 38 14:48:25 -313.026863 0.112000 BFGS: 39 14:48:26 -313.029638 0.083809 BFGS: 40 14:48:26 -313.032285 0.068386 BFGS: 41 14:48:27 -313.034461 0.056129 BFGS: 42 14:48:27 -313.036045 0.051604 BFGS: 43 14:48:28 -313.037262 0.051681 BFGS: 44 14:48:28 -313.037865 0.046225 BFGS: 45 14:48:28 -313.037930 0.036727 BFGS: 46 14:48:29 -313.037795 0.026097 BFGS: 47 14:48:29 -313.037697 0.022108 BFGS: 48 14:48:30 -313.037735 0.024016 BFGS: 49 14:48:30 -313.037886 0.025110 BFGS: 50 14:48:30 -313.038091 0.025079 BFGS: 51 14:48:31 -313.038271 0.024086 BFGS: 52 14:48:31 -313.038396 0.022664 BFGS: 53 14:48:31 -313.038520 0.020788 BFGS: 54 14:48:32 -313.038689 0.018188 BFGS: 55 14:48:32 -313.038903 0.020139 BFGS: 56 14:48:32 -313.039084 0.014687 BFGS: 57 14:48:33 -313.039171 0.017925 BFGS: 58 14:48:33 -313.039228 0.019063 BFGS: 59 14:48:33 -313.039327 0.019944 BFGS: 60 14:48:34 -313.039558 0.027350 BFGS: 61 14:48:34 -313.039985 0.035071 BFGS: 62 14:48:34 -313.040495 0.031735 BFGS: 63 14:48:35 -313.040803 0.018821 BFGS: 64 14:48:35 -313.040894 0.015527 BFGS: 65 14:48:35 -313.040930 0.013848 BFGS: 66 14:48:35 -313.040967 0.009807 BFGS: 67 14:48:36 -313.041000 0.008955 BFGS: 68 14:48:36 -313.041023 0.003848 BFGS: 69 14:48:36 -313.041038 0.001561 BFGS: 70 14:48:37 -313.041042 0.001349 BFGS: 71 14:48:37 -313.041043 0.001299 BFGS: 72 14:48:38 -313.041048 0.001142 BFGS: 73 14:48:38 -313.041055 0.000923 BFGS: 74 14:48:38 -313.041069 0.001106 BFGS: 75 14:48:39 -313.041090 0.001370 BFGS: 76 14:48:39 -313.041109 0.001099 BFGS: 77 14:48:39 -313.041114 0.000435 BFGS: 78 14:48:40 -313.041109 0.000315 BFGS: 79 14:48:40 -313.041107 0.000292 BFGS: 80 14:48:40 -313.041107 0.000286 BFGS: 81 14:48:41 -313.041105 0.000267 BFGS: 82 14:48:41 -313.041104 0.000238 BFGS: 83 14:48:41 -313.041102 0.000228 BFGS: 84 14:48:42 -313.041101 0.000221 BFGS: 85 14:48:42 -313.041103 0.000161 BFGS: 86 14:48:42 -313.041107 0.000066 BFGS: 87 14:48:42 -313.041109 0.000014 BFGS: 88 14:48:43 -313.041109 0.000002 BFGS: 89 14:48:43 -313.041109 0.000000 BFGS: 90 14:48:43 -313.041109 0.000000 BFGS: 91 14:48:44 -313.041109 0.000000 Minimization converged after 91 steps. Maximum force component: 3.5416212266810246e-09 eV/Angstrom Maximum stress component: 1.6659425120042387e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.70223612e-32 2.15488926e-32 0.00000000e+00] [1.00000000e+00 2.79339703e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 3.70192976e-01 2.50000000e-01] [5.00000000e-01 8.70192976e-01 2.50000000e-01] [1.00000000e+00 6.29807024e-01 7.50000000e-01] [5.00000000e-01 1.29807024e-01 7.50000000e-01] [2.78425541e-01 1.16430467e-01 9.49454917e-01] [7.21574459e-01 1.16430467e-01 5.50545083e-01] [7.78425541e-01 6.16430467e-01 9.49454917e-01] [2.21574459e-01 6.16430467e-01 5.50545083e-01] [7.21574459e-01 8.83569533e-01 5.05450833e-02] [2.78425541e-01 8.83569533e-01 4.49454917e-01] [2.21574459e-01 3.83569533e-01 5.05450833e-02] [7.78425541e-01 3.83569533e-01 4.49454917e-01] [3.10264475e-01 1.10939722e-01 3.27291313e-01] [6.89735525e-01 1.10939722e-01 1.72708687e-01] [8.10264475e-01 6.10939722e-01 3.27291313e-01] [1.89735525e-01 6.10939722e-01 1.72708687e-01] [6.89735525e-01 8.89060278e-01 6.72708687e-01] [3.10264475e-01 8.89060278e-01 8.27291313e-01] [1.89735525e-01 3.89060278e-01 6.72708687e-01] [8.10264475e-01 3.89060278e-01 8.27291313e-01] [9.97122969e-01 2.10994397e-01 4.87421291e-01] [2.87703124e-03 2.10994397e-01 1.25787090e-02] [4.97122969e-01 7.10994397e-01 4.87421291e-01] [5.02877031e-01 7.10994397e-01 1.25787090e-02] [2.87703124e-03 7.89005603e-01 5.12578709e-01] [9.97122969e-01 7.89005603e-01 9.87421291e-01] [5.02877031e-01 2.89005603e-01 5.12578709e-01] [4.97122969e-01 2.89005603e-01 9.87421291e-01] [1.47952968e-01 1.05969200e-01 7.34036519e-02] [8.52047032e-01 1.05969200e-01 4.26596348e-01] [6.47952968e-01 6.05969200e-01 7.34036519e-02] [3.52047032e-01 6.05969200e-01 4.26596348e-01] [8.52047032e-01 8.94030800e-01 9.26596348e-01] [1.47952968e-01 8.94030800e-01 5.73403652e-01] [3.52047032e-01 3.94030800e-01 9.26596348e-01] [6.47952968e-01 3.94030800e-01 5.73403652e-01] [5.09451009e-01 1.61159102e-01 5.36583852e-01] [4.90548991e-01 1.61159102e-01 9.63416148e-01] [9.45100875e-03 6.61159102e-01 5.36583852e-01] [9.90548991e-01 6.61159102e-01 9.63416148e-01] [4.90548991e-01 8.38840898e-01 4.63416148e-01] [5.09451009e-01 8.38840898e-01 3.65838525e-02] [9.90548991e-01 3.38840898e-01 4.63416148e-01] [9.45100875e-03 3.38840898e-01 3.65838525e-02]] cellpar = Cell([[7.302253375638301, -4.242852660533194e-21, 0.06888795311506808], [-4.994850047378277e-21, 12.502890029526528, -8.683583645004096e-20], [-3.629579524739976, -4.233520615613593e-20, 6.196824097321717]]) forces = [[-1.83246937e-28 5.04987707e-27 3.12859665e-28] [-3.68669581e-28 5.04987707e-27 -3.47795284e-30] [ 6.05221160e-48 -1.51496312e-26 1.05218145e-46] [ 1.60341070e-28 1.51496312e-26 -2.73752207e-28] [-4.85673620e-31 1.21571695e-09 -8.44347170e-30] [-4.85673620e-31 1.21571695e-09 -8.44347170e-30] [ 4.85673620e-31 -1.21571695e-09 8.44347170e-30] [ 3.56375100e-32 -1.21571695e-09 8.43922615e-30] [-1.93978009e-09 -7.42322687e-10 1.87966826e-09] [ 1.93978009e-09 -7.42322687e-10 -1.87966826e-09] [-1.93978009e-09 -7.42322687e-10 1.87966826e-09] [ 1.93978009e-09 -7.42322687e-10 -1.87966826e-09] [ 1.93978009e-09 7.42322687e-10 -1.87966826e-09] [-1.93978009e-09 7.42322687e-10 1.87966826e-09] [ 1.93978009e-09 7.42322687e-10 -1.87966826e-09] [-1.93978009e-09 7.42322687e-10 1.87966826e-09] [ 1.06792662e-09 -4.25133639e-10 2.07212467e-10] [-1.06792662e-09 -4.25133639e-10 -2.07212467e-10] [ 1.06792662e-09 -4.25133639e-10 2.07212467e-10] [-1.06792662e-09 -4.25133639e-10 -2.07212467e-10] [-1.06792662e-09 4.25133639e-10 -2.07212467e-10] [ 1.06792662e-09 4.25133639e-10 2.07212467e-10] [-1.06792662e-09 4.25133639e-10 -2.07212467e-10] [ 1.06792662e-09 4.25133639e-10 2.07212467e-10] [-2.40790090e-10 -2.04472629e-09 6.19014938e-10] [ 2.40790090e-10 -2.04472629e-09 -6.19014938e-10] [-2.40790090e-10 -2.04472629e-09 6.19014938e-10] [ 2.40790090e-10 -2.04472629e-09 -6.19014938e-10] [ 2.40790090e-10 2.04472629e-09 -6.19014938e-10] [-2.40790090e-10 2.04472629e-09 6.19014938e-10] [ 2.40790090e-10 2.04472629e-09 -6.19014938e-10] [-2.40790090e-10 2.04472629e-09 6.19014938e-10] [-1.42718120e-09 5.51001690e-10 -3.54162123e-09] [ 1.42718120e-09 5.51001690e-10 3.54162123e-09] [-1.42718120e-09 5.51001690e-10 -3.54162123e-09] [ 1.42718120e-09 5.51001690e-10 3.54162123e-09] [ 1.42718120e-09 -5.51001690e-10 3.54162123e-09] [-1.42718120e-09 -5.51001690e-10 -3.54162123e-09] [ 1.42718120e-09 -5.51001690e-10 3.54162123e-09] [-1.42718120e-09 -5.51001690e-10 -3.54162123e-09] [ 4.30182864e-10 2.03941803e-09 -1.39055778e-09] [-4.30182864e-10 2.03941803e-09 1.39055778e-09] [ 4.30182864e-10 2.03941803e-09 -1.39055778e-09] [-4.30182864e-10 2.03941803e-09 1.39055778e-09] [-4.30182864e-10 -2.03941803e-09 1.39055778e-09] [ 4.30182864e-10 -2.03941803e-09 -1.39055778e-09] [-4.30182864e-10 -2.03941803e-09 1.39055778e-09] [ 4.30182864e-10 -2.03941803e-09 -1.39055778e-09]] stress = [ 5.37572656e-11 1.66594251e-10 4.85248142e-11 3.69913010e-26 8.25347813e-12 -1.53295449e-31] energy per atom = -6.425683155646525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0