element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] 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. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 16:19:36 -369.071483 2.876334 BFGS: 1 16:19:37 -371.824210 2.580620 BFGS: 2 16:19:37 -374.635994 2.206351 BFGS: 3 16:19:37 -377.178255 1.834265 BFGS: 4 16:19:37 -379.238782 1.401306 BFGS: 5 16:19:37 -380.634215 0.741317 BFGS: 6 16:19:37 -381.443884 0.407237 BFGS: 7 16:19:38 -381.854560 0.147921 BFGS: 8 16:19:38 -381.831894 0.064397 BFGS: 9 16:19:38 -381.833089 0.038039 BFGS: 10 16:19:39 -381.833439 0.038367 BFGS: 11 16:19:39 -381.833701 0.038080 BFGS: 12 16:19:40 -381.833983 0.035272 BFGS: 13 16:19:40 -381.834200 0.032818 BFGS: 14 16:19:41 -381.834628 0.028766 BFGS: 15 16:19:42 -381.835490 0.031133 BFGS: 16 16:19:42 -381.837314 0.051892 BFGS: 17 16:19:43 -381.840358 0.066025 BFGS: 18 16:19:43 -381.843366 0.054995 BFGS: 19 16:19:44 -381.844737 0.022836 BFGS: 20 16:19:45 -381.844722 0.004567 BFGS: 21 16:19:45 -381.844613 0.000164 BFGS: 22 16:19:46 -381.844601 0.000048 BFGS: 23 16:19:46 -381.844600 0.000002 BFGS: 24 16:19:46 -381.844600 0.000000 BFGS: 25 16:19:47 -381.844600 0.000000 BFGS: 26 16:19:47 -381.844600 0.000000 Minimization converged after 26 steps. Maximum force component: 1.9094629316750256e-09 eV/Angstrom Maximum stress component: 5.5473885406510725e-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 = [[0.00000000e+00 6.57692995e-01 6.57692995e-01] [4.47974453e-36 3.42307005e-01 6.57692995e-01] [0.00000000e+00 6.57692995e-01 3.42307005e-01] [4.62477949e-33 3.42307005e-01 3.42307005e-01] [6.57692995e-01 1.02336725e-33 6.57692995e-01] [6.57692995e-01 0.00000000e+00 3.42307005e-01] [3.42307005e-01 8.24632258e-17 6.57692995e-01] [3.42307005e-01 1.58391638e-33 3.42307005e-01] [6.57692995e-01 6.57692995e-01 5.61672477e-36] [3.42307005e-01 6.57692995e-01 5.09998609e-34] [6.57692995e-01 3.42307005e-01 0.00000000e+00] [3.42307005e-01 3.42307005e-01 8.24632258e-17] [5.00000000e-01 1.57692995e-01 1.57692995e-01] [5.00000000e-01 8.42307005e-01 1.57692995e-01] [5.00000000e-01 1.57692995e-01 8.42307005e-01] [5.00000000e-01 8.42307005e-01 8.42307005e-01] [1.57692995e-01 5.00000000e-01 1.57692995e-01] [1.57692995e-01 5.00000000e-01 8.42307005e-01] [8.42307005e-01 5.00000000e-01 1.57692995e-01] [8.42307005e-01 5.00000000e-01 8.42307005e-01] [1.57692995e-01 1.57692995e-01 5.00000000e-01] [8.42307005e-01 1.57692995e-01 5.00000000e-01] [1.57692995e-01 8.42307005e-01 5.00000000e-01] [8.42307005e-01 8.42307005e-01 5.00000000e-01] [2.50000000e-01 1.66284683e-01 3.33715317e-01] [7.50000000e-01 8.33715317e-01 3.33715317e-01] [7.50000000e-01 1.66284683e-01 6.66284683e-01] [2.50000000e-01 8.33715317e-01 6.66284683e-01] [3.33715317e-01 2.50000000e-01 1.66284683e-01] [3.33715317e-01 7.50000000e-01 8.33715317e-01] [6.66284683e-01 7.50000000e-01 1.66284683e-01] [6.66284683e-01 2.50000000e-01 8.33715317e-01] [1.66284683e-01 3.33715317e-01 2.50000000e-01] [8.33715317e-01 3.33715317e-01 7.50000000e-01] [1.66284683e-01 6.66284683e-01 7.50000000e-01] [8.33715317e-01 6.66284683e-01 2.50000000e-01] [1.66284683e-01 2.50000000e-01 6.66284683e-01] [8.33715317e-01 7.50000000e-01 6.66284683e-01] [1.66284683e-01 7.50000000e-01 3.33715317e-01] [8.33715317e-01 2.50000000e-01 3.33715317e-01] [2.50000000e-01 3.33715317e-01 8.33715317e-01] [7.50000000e-01 3.33715317e-01 1.66284683e-01] [7.50000000e-01 6.66284683e-01 8.33715317e-01] [2.50000000e-01 6.66284683e-01 1.66284683e-01] [3.33715317e-01 1.66284683e-01 7.50000000e-01] [3.33715317e-01 8.33715317e-01 2.50000000e-01] [6.66284683e-01 1.66284683e-01 2.50000000e-01] [6.66284683e-01 8.33715317e-01 7.50000000e-01] [2.50000000e-01 6.27360678e-01 8.72639322e-01] [7.50000000e-01 3.72639322e-01 8.72639322e-01] [7.50000000e-01 6.27360678e-01 1.27360678e-01] [2.50000000e-01 3.72639322e-01 1.27360678e-01] [8.72639322e-01 2.50000000e-01 6.27360678e-01] [8.72639322e-01 7.50000000e-01 3.72639322e-01] [1.27360678e-01 7.50000000e-01 6.27360678e-01] [1.27360678e-01 2.50000000e-01 3.72639322e-01] [6.27360678e-01 8.72639322e-01 2.50000000e-01] [3.72639322e-01 8.72639322e-01 7.50000000e-01] [6.27360678e-01 1.27360678e-01 7.50000000e-01] [3.72639322e-01 1.27360678e-01 2.50000000e-01] [6.27360678e-01 2.50000000e-01 1.27360678e-01] [3.72639322e-01 7.50000000e-01 1.27360678e-01] [6.27360678e-01 7.50000000e-01 8.72639322e-01] [3.72639322e-01 2.50000000e-01 8.72639322e-01] [2.50000000e-01 8.72639322e-01 3.72639322e-01] [7.50000000e-01 8.72639322e-01 6.27360678e-01] [7.50000000e-01 1.27360678e-01 3.72639322e-01] [2.50000000e-01 1.27360678e-01 6.27360678e-01] [8.72639322e-01 6.27360678e-01 7.50000000e-01] [8.72639322e-01 3.72639322e-01 2.50000000e-01] [1.27360678e-01 6.27360678e-01 2.50000000e-01] [1.27360678e-01 3.72639322e-01 7.50000000e-01]] cellpar = Cell([[10.715374748161226, -1.7625420151964234e-32, -7.491582259636074e-34], [-9.406543178614867e-33, 10.715374748161226, -9.378252390741483e-20], [6.703298561359324e-34, -9.378252390741349e-20, 10.715374748161226]]) forces = [[-1.76102921e-31 -4.49513412e-10 -4.49513412e-10] [ 5.28308764e-31 4.49513412e-10 -4.49513412e-10] [ 4.22728061e-43 -4.49513412e-10 4.49513412e-10] [-6.16360225e-31 4.49513412e-10 4.49513412e-10] [-4.49513412e-10 4.46251576e-30 -4.49513412e-10] [-4.49513412e-10 -4.11030992e-30 4.49513412e-10] [ 4.49513412e-10 3.40589824e-30 -4.49513412e-10] [ 4.49513412e-10 -4.11030992e-30 4.49513412e-10] [-4.49513412e-10 -4.49513412e-10 4.28641284e-30] [ 4.49513412e-10 -4.49513412e-10 4.11030992e-30] [-4.49513412e-10 4.49513412e-10 -4.28641284e-30] [ 4.49513412e-10 4.49513412e-10 -4.46251576e-30] [-7.04411685e-31 -4.49513412e-10 -4.49513412e-10] [ 7.04411685e-31 4.49513412e-10 -4.49513412e-10] [ 1.54090056e-31 -4.49513412e-10 4.49513412e-10] [-1.07863039e-30 4.49513412e-10 4.49513412e-10] [-4.49513412e-10 4.81472161e-30 -4.49513412e-10] [-4.49513412e-10 -4.11030992e-30 4.49513412e-10] [ 4.49513412e-10 3.40589824e-30 -4.49513412e-10] [ 4.49513412e-10 -3.75810408e-30 4.49513412e-10] [-4.49513412e-10 -4.49513412e-10 4.11030992e-30] [ 4.49513412e-10 -4.49513412e-10 4.11030992e-30] [-4.49513412e-10 4.49513412e-10 -4.11030992e-30] [ 4.49513412e-10 4.49513412e-10 -4.28641284e-30] [ 2.46544090e-30 1.90946293e-09 -1.90946293e-09] [ 2.11323506e-30 -1.90946293e-09 -1.90946293e-09] [-2.06920933e-30 1.90946293e-09 1.90946293e-09] [ 1.02139694e-29 -1.90946293e-09 1.90946293e-09] [-1.90946293e-09 -1.60074866e-29 1.90946293e-09] [-1.90946293e-09 1.45986632e-29 -1.90946293e-09] [ 1.90946293e-09 -6.14572302e-30 1.90946293e-09] [ 1.90946293e-09 1.13407592e-29 -1.90946293e-09] [ 1.90946293e-09 -1.90946293e-09 2.02339567e-29] [-1.90946293e-09 -1.90946293e-09 1.93534421e-29] [ 1.90946293e-09 1.90946293e-09 -2.58692502e-29] [-1.90946293e-09 1.90946293e-09 -1.45986632e-29] [ 1.90946293e-09 -1.38392194e-29 1.90946293e-09] [-1.90946293e-09 -1.31568206e-29 1.90946293e-09] [ 1.90946293e-09 1.82968246e-29 -1.90946293e-09] [-1.90946293e-09 2.32277064e-29 -1.90946293e-09] [-1.49687483e-30 -1.90946293e-09 -1.90946293e-09] [ 2.81764674e-30 -1.90946293e-09 1.90946293e-09] [ 2.64154382e-30 1.90946293e-09 -1.90946293e-09] [-2.11323506e-30 1.90946293e-09 1.90946293e-09] [-1.90946293e-09 1.90946293e-09 -2.41082210e-29] [-1.90946293e-09 -1.90946293e-09 1.42464574e-29] [ 1.90946293e-09 1.90946293e-09 -1.61835895e-29] [ 1.90946293e-09 -1.90946293e-09 1.92653907e-29] [ 3.96231573e-31 1.35098625e-10 -1.35098625e-10] [-3.16985258e-30 -1.35098625e-10 -1.35098625e-10] [-1.76102921e-30 1.35098625e-10 1.35098625e-10] [-1.76102921e-31 -1.35098625e-10 1.35098625e-10] [-1.35098625e-10 -1.35850581e-30 1.35098625e-10] [-1.35098625e-10 -4.02523405e-31 -1.35098625e-10] [ 1.35098625e-10 -1.88681457e-30 1.35098625e-10] [ 1.35098625e-10 6.46549053e-30 -1.35098625e-10] [ 1.35098625e-10 -1.35098625e-10 4.00004963e-30] [-1.35098625e-10 -1.35098625e-10 1.20441575e-30] [ 1.35098625e-10 1.35098625e-10 2.69186138e-30] [-1.35098625e-10 1.35098625e-10 -1.18240289e-30] [ 1.35098625e-10 5.78626327e-31 1.35098625e-10] [-1.35098625e-10 9.30832169e-31 1.35098625e-10] [ 1.35098625e-10 -2.69186138e-30 -1.35098625e-10] [-1.35098625e-10 7.16990221e-30 -1.35098625e-10] [ 1.76102921e-30 -1.35098625e-10 -1.35098625e-10] [ 9.68566067e-31 -1.35098625e-10 1.35098625e-10] [-4.22647011e-30 1.35098625e-10 -1.35098625e-10] [-1.49687483e-30 1.35098625e-10 1.35098625e-10] [-1.35098625e-10 1.35098625e-10 -5.66042662e-31] [-1.35098625e-10 -1.35098625e-10 -6.08184262e-30] [ 1.35098625e-10 1.35098625e-10 -1.00629997e-30] [ 1.35098625e-10 -1.35098625e-10 -2.33965554e-30]] stress = [-5.54738854e-12 -5.54738854e-12 -5.54738854e-12 -6.42313598e-30 5.72538188e-34 -5.65189548e-53] energy per atom = -5.207390605276652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0