element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_132_fil_n Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.5 0. ] [0.26607133 0.26607133 0. ] [0.23651042 0. 0.25 ] [0.0687953 0.31384186 0. ]] spacegroup = 132 cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]] ========================================= Step Time Energy fmax BFGS: 0 14:28:11 -150.999905 2.933080 BFGS: 1 14:28:11 -151.455031 1.114763 BFGS: 2 14:28:11 -150.477858 13.588310 BFGS: 3 14:28:11 -152.905488 2.022423 BFGS: 4 14:28:11 -152.526055 4.492101 BFGS: 5 14:28:11 -152.995258 4.283486 BFGS: 6 14:28:11 -151.588774 2.504503 BFGS: 7 14:28:11 -152.134741 8.228295 BFGS: 8 14:28:12 -152.103670 12.135770 BFGS: 9 14:28:12 -153.092386 0.956279 BFGS: 10 14:28:12 -153.106054 7.994107 BFGS: 11 14:28:12 -153.207505 2.141576 BFGS: 12 14:28:13 -153.233686 0.785125 BFGS: 13 14:28:13 -153.245033 0.294697 BFGS: 14 14:28:13 -153.251620 0.361689 BFGS: 15 14:28:14 -153.254100 0.332361 BFGS: 16 14:28:14 -153.262499 0.231070 BFGS: 17 14:28:14 -153.271963 0.318178 BFGS: 18 14:28:14 -153.281011 0.386393 BFGS: 19 14:28:15 -153.288466 0.299854 BFGS: 20 14:28:15 -153.291244 0.106731 BFGS: 21 14:28:15 -153.291764 0.066440 BFGS: 22 14:28:15 -153.292265 0.052681 BFGS: 23 14:28:15 -153.292494 0.044598 BFGS: 24 14:28:15 -153.292672 0.021715 BFGS: 25 14:28:15 -153.292719 0.019397 BFGS: 26 14:28:16 -153.292756 0.028815 BFGS: 27 14:28:16 -153.292756 0.050061 BFGS: 28 14:28:16 -153.292683 0.053700 BFGS: 29 14:28:16 -153.292575 0.029834 BFGS: 30 14:28:16 -153.292528 0.006597 BFGS: 31 14:28:16 -153.292529 0.000324 BFGS: 32 14:28:16 -153.292531 0.000033 BFGS: 33 14:28:17 -153.292531 0.000002 BFGS: 34 14:28:17 -153.292531 0.000000 BFGS: 35 14:28:17 -153.292531 0.000000 Minimization converged after 35 steps. Maximum force component: 5.146298242975745e-09 eV/Angstrom Maximum stress component: 1.6561735307148258e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.00000000e-01 1.40511940e-34] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.87443300e-51 9.98397386e-49] [2.59749050e-01 2.59749050e-01 6.27912734e-34] [7.40250950e-01 7.40250950e-01 0.00000000e+00] [7.40250950e-01 2.59749050e-01 5.00000000e-01] [2.59749050e-01 7.40250950e-01 5.00000000e-01] [2.48231223e-01 5.23466851e-35 2.50000000e-01] [7.51768777e-01 0.00000000e+00 2.50000000e-01] [3.05481594e-35 2.48231223e-01 7.50000000e-01] [9.06537570e-35 7.51768777e-01 7.50000000e-01] [7.51768777e-01 0.00000000e+00 7.50000000e-01] [2.48231223e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 7.51768777e-01 2.50000000e-01] [0.00000000e+00 2.48231223e-01 2.50000000e-01] [6.88457506e-02 3.22093839e-01 0.00000000e+00] [9.31154249e-01 6.77906161e-01 2.09011511e-33] [6.77906161e-01 6.88457506e-02 5.00000000e-01] [3.22093839e-01 9.31154249e-01 5.00000000e-01] [9.31154249e-01 3.22093839e-01 5.00000000e-01] [6.88457506e-02 6.77906161e-01 5.00000000e-01] [3.22093839e-01 6.88457506e-02 0.00000000e+00] [6.77906161e-01 9.31154249e-01 2.10767911e-34]] cellpar = Cell([[8.27816005271653, 1.5775026104946142e-34, -5.38448357019369e-32], [1.564562001941882e-34, 8.27816005271653, 6.843605066204754e-19], [1.8105340225023577e-32, 5.110168387174551e-19, 5.482608632576198]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.79127475e-10 -7.79127475e-10 -6.42082053e-29] [ 7.79127475e-10 7.79127475e-10 6.40983904e-29] [ 7.79127475e-10 -7.79127475e-10 -6.42757837e-29] [-7.79127475e-10 7.79127475e-10 6.45798863e-29] [ 1.48332265e-09 4.08144802e-31 -9.64819037e-42] [-1.48332265e-09 -2.82663900e-44 1.08125390e-30] [ 2.80346144e-44 1.48332265e-09 1.22627182e-28] [ 4.08144802e-31 -1.48332265e-09 -1.23167809e-28] [-1.48332265e-09 -1.02036201e-31 1.14883227e-30] [ 1.48332265e-09 2.82665916e-44 1.08125390e-30] [-2.80346144e-44 -1.48332265e-09 -1.23438122e-28] [ 4.33653852e-31 1.48332265e-09 1.22086555e-28] [ 5.14629824e-09 -3.15154557e-09 -2.59999555e-28] [-5.14629824e-09 3.15154557e-09 2.60540182e-28] [ 3.15154557e-09 5.14629824e-09 4.16797562e-28] [-3.15154557e-09 -5.14629824e-09 -4.21122578e-28] [-5.14629824e-09 -3.15154557e-09 -2.59458928e-28] [ 5.14629824e-09 3.15154557e-09 2.60540182e-28] [-3.15154557e-09 5.14629824e-09 4.21122578e-28] [ 3.15154557e-09 -5.14629824e-09 -4.25447593e-28]] stress = [ 8.87448323e-11 8.87448323e-11 -1.65617353e-10 -6.32602674e-26 6.95247379e-32 3.07740228e-47] energy per atom = -6.2911821852795695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0