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 15:05:25 -369.071483 2.876334 BFGS: 1 15:05:25 -371.824210 2.580620 BFGS: 2 15:05:25 -374.635994 2.206351 BFGS: 3 15:05:25 -377.178255 1.834265 BFGS: 4 15:05:25 -379.238782 1.401306 BFGS: 5 15:05:25 -380.634215 0.741317 BFGS: 6 15:05:25 -381.443884 0.407237 BFGS: 7 15:05:25 -381.854560 0.147921 BFGS: 8 15:05:25 -381.831894 0.064397 BFGS: 9 15:05:25 -381.833089 0.038039 BFGS: 10 15:05:25 -381.833439 0.038367 BFGS: 11 15:05:25 -381.833701 0.038080 BFGS: 12 15:05:25 -381.833983 0.035272 BFGS: 13 15:05:26 -381.834200 0.032818 BFGS: 14 15:05:26 -381.834628 0.028766 BFGS: 15 15:05:26 -381.835490 0.031133 BFGS: 16 15:05:26 -381.837314 0.051892 BFGS: 17 15:05:26 -381.840358 0.066025 BFGS: 18 15:05:26 -381.843366 0.054995 BFGS: 19 15:05:26 -381.844737 0.022836 BFGS: 20 15:05:26 -381.844722 0.004567 BFGS: 21 15:05:26 -381.844613 0.000164 BFGS: 22 15:05:26 -381.844601 0.000048 BFGS: 23 15:05:26 -381.844600 0.000002 BFGS: 24 15:05:26 -381.844600 0.000000 BFGS: 25 15:05:26 -381.844600 0.000000 BFGS: 26 15:05:27 -381.844600 0.000000 Minimization converged after 26 steps. Maximum force component: 1.9093153719097988e-09 eV/Angstrom Maximum stress component: 5.5626937584723e-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] [0.00000000e+00 3.42307005e-01 6.57692995e-01] [0.00000000e+00 6.57692995e-01 3.42307005e-01] [3.85637551e-33 3.42307005e-01 3.42307005e-01] [6.57692995e-01 2.56571987e-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 6.54825857e-33 3.42307005e-01] [6.57692995e-01 6.57692995e-01 0.00000000e+00] [3.42307005e-01 6.57692995e-01 0.00000000e+00] [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([[10.715374748161182, -1.7328570628431413e-32, -6.56040051092841e-34], [-9.731594119339529e-33, 10.715374748161182, -6.221647404119462e-20], [6.291018009437371e-34, -6.221647404119353e-20, 10.715374748161182]]) forces = [[ 3.81934926e-43 -4.49610471e-10 -4.49610471e-10] [ 1.76102921e-31 4.49610471e-10 -4.49610471e-10] [ 1.76102921e-31 -4.49610471e-10 4.49610471e-10] [-7.04411685e-31 4.49610471e-10 4.49610471e-10] [-4.49610471e-10 2.94350920e-30 -4.49610471e-10] [-4.49610471e-10 -2.61056462e-30 4.49610471e-10] [ 4.49610471e-10 2.78666754e-30 -4.49610471e-10] [ 4.49610471e-10 -2.87471900e-30 4.49610471e-10] [-4.49610471e-10 -4.49610471e-10 2.87471900e-30] [ 4.49610471e-10 -4.49610471e-10 2.52251316e-30] [-4.49610471e-10 4.49610471e-10 -2.52251316e-30] [ 4.49610471e-10 4.49610471e-10 -2.96277046e-30] [ 3.81934926e-43 -4.49610471e-10 -4.49610471e-10] [-1.76102921e-31 4.49610471e-10 -4.49610471e-10] [ 1.76102921e-31 -4.49610471e-10 4.49610471e-10] [-7.04411685e-31 4.49610471e-10 4.49610471e-10] [-4.49610471e-10 3.00679619e-30 -4.49610471e-10] [-4.49610471e-10 -2.55553245e-30 4.49610471e-10] [ 4.49610471e-10 2.78666754e-30 -4.49610471e-10] [ 4.49610471e-10 -2.83069327e-30 4.49610471e-10] [-4.49610471e-10 -4.49610471e-10 2.69861608e-30] [ 4.49610471e-10 -4.49610471e-10 2.74264181e-30] [-4.49610471e-10 4.49610471e-10 -2.39043597e-30] [ 4.49610471e-10 4.49610471e-10 -3.08384122e-30] [-4.22647011e-30 1.90931537e-09 -1.90931537e-09] [ 4.93088180e-30 -1.90931537e-09 -1.90931537e-09] [-1.05661753e-30 1.90931537e-09 1.90931537e-09] [ 3.52205843e-30 -1.90931537e-09 1.90931537e-09] [-1.90931537e-09 1.94559510e-30 1.90931537e-09] [-1.90931537e-09 -2.29780095e-30 -1.90931537e-09] [ 1.90931537e-09 -9.85330062e-30 1.90931537e-09] [ 1.90931537e-09 2.34132256e-29 -1.90931537e-09] [ 1.90931537e-09 -1.90931537e-09 4.39411006e-30] [-1.90931537e-09 -1.90931537e-09 1.00294035e-29] [ 1.90931537e-09 1.90931537e-09 1.21595645e-29] [-1.90931537e-09 1.90931537e-09 -1.22527029e-29] [ 1.90931537e-09 3.18932199e-30 1.90931537e-09] [-1.90931537e-09 -1.35514620e-29 1.90931537e-09] [ 1.90931537e-09 7.74006557e-30 -1.90931537e-09] [-1.90931537e-09 1.29351017e-29 -1.90931537e-09] [ 2.81764674e-30 -1.90931537e-09 -1.90931537e-09] [-1.76102921e-30 -1.90931537e-09 1.90931537e-09] [ 2.11323506e-30 1.90931537e-09 -1.90931537e-09] [-3.61010989e-30 1.90931537e-09 1.90931537e-09] [-1.90931537e-09 1.90931537e-09 -5.19845794e-31] [-1.90931537e-09 -1.90931537e-09 4.39411006e-30] [ 1.90931537e-09 1.90931537e-09 -1.42558737e-29] [ 1.90931537e-09 -1.90931537e-09 1.35514620e-29] [-4.75477888e-30 1.34990382e-10 -1.34990382e-10] [ 1.76102921e-30 -1.34990382e-10 -1.34990382e-10] [-3.52205843e-31 1.34990382e-10 1.34990382e-10] [ 1.76102921e-30 -1.34990382e-10 1.34990382e-10] [-1.34990382e-10 -5.36246801e-30 1.34990382e-10] [-1.34990382e-10 2.19261543e-30 -1.34990382e-10] [ 1.34990382e-10 -1.13599790e-30 1.34990382e-10] [ 1.34990382e-10 -1.68164884e-30 -1.34990382e-10] [ 1.34990382e-10 -1.34990382e-10 3.33728442e-30] [-1.34990382e-10 -1.34990382e-10 4.30585048e-30] [ 1.34990382e-10 1.34990382e-10 -2.19261543e-30] [-1.34990382e-10 1.34990382e-10 -7.93803716e-32] [ 1.34990382e-10 -5.80272531e-30 1.34990382e-10] [-1.34990382e-10 -4.31586214e-31 1.34990382e-10] [ 1.34990382e-10 -1.32944300e-30 -1.34990382e-10] [-1.34990382e-10 1.13599790e-30 -1.34990382e-10] [-3.52205843e-31 -1.34990382e-10 -1.34990382e-10] [-4.22647011e-30 -1.34990382e-10 1.34990382e-10] [-1.30522202e-43 1.34990382e-10 -1.34990382e-10] [-2.46544090e-30 1.34990382e-10 1.34990382e-10] [-1.34990382e-10 1.34990382e-10 -5.01026217e-30] [-1.34990382e-10 -1.34990382e-10 -2.72825471e-31] [ 1.34990382e-10 1.34990382e-10 -2.70991776e-30] [ 1.34990382e-10 -1.34990382e-10 7.29960015e-30]] stress = [-5.56269376e-12 -5.56269376e-12 -5.56269376e-12 -1.71427159e-30 2.55499068e-62 8.50330952e-61] energy per atom = -5.207390605276581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0