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 17:19:37 -150.999905 2.933080 BFGS: 1 17:19:37 -151.455031 1.114763 BFGS: 2 17:19:38 -150.477858 13.588310 BFGS: 3 17:19:38 -152.905488 2.022423 BFGS: 4 17:19:38 -152.526055 4.492101 BFGS: 5 17:19:39 -152.995258 4.283486 BFGS: 6 17:19:39 -151.588774 2.504503 BFGS: 7 17:19:39 -152.134741 8.228295 BFGS: 8 17:19:40 -152.103670 12.135770 BFGS: 9 17:19:40 -153.092386 0.956279 BFGS: 10 17:19:40 -153.106054 7.994107 BFGS: 11 17:19:41 -153.207505 2.141576 BFGS: 12 17:19:41 -153.233686 0.785125 BFGS: 13 17:19:41 -153.245033 0.294697 BFGS: 14 17:19:41 -153.251620 0.361689 BFGS: 15 17:19:42 -153.254100 0.332361 BFGS: 16 17:19:42 -153.262499 0.231070 BFGS: 17 17:19:43 -153.271963 0.318178 BFGS: 18 17:19:43 -153.281011 0.386393 BFGS: 19 17:19:44 -153.288466 0.299854 BFGS: 20 17:19:44 -153.291244 0.106731 BFGS: 21 17:19:45 -153.291764 0.066440 BFGS: 22 17:19:45 -153.292265 0.052681 BFGS: 23 17:19:46 -153.292494 0.044598 BFGS: 24 17:19:46 -153.292672 0.021715 BFGS: 25 17:19:47 -153.292719 0.019397 BFGS: 26 17:19:47 -153.292756 0.028815 BFGS: 27 17:19:47 -153.292756 0.050061 BFGS: 28 17:19:48 -153.292683 0.053700 BFGS: 29 17:19:48 -153.292575 0.029834 BFGS: 30 17:19:49 -153.292528 0.006597 BFGS: 31 17:19:50 -153.292529 0.000324 BFGS: 32 17:19:50 -153.292531 0.000033 BFGS: 33 17:19:50 -153.292531 0.000002 BFGS: 34 17:19:50 -153.292531 0.000000 BFGS: 35 17:19:51 -153.292531 0.000000 Minimization converged after 35 steps. Maximum force component: 5.154168672980358e-09 eV/Angstrom Maximum stress component: 1.6552789999951465e-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 = [[5.16591067e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.58295534e-51 0.00000000e+00] [2.59749050e-01 2.59749050e-01 1.72566227e-33] [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 0.00000000e+00 2.50000000e-01] [7.51768777e-01 1.27958564e-34 2.50000000e-01] [5.34320155e-35 2.48231223e-01 7.50000000e-01] [1.69094863e-35 7.51768777e-01 7.50000000e-01] [7.51768777e-01 5.23466851e-35 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 6.67431717e-34] [9.31154249e-01 6.77906161e-01 0.00000000e+00] [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 5.11112183e-33]] cellpar = Cell([[8.278160052715085, -2.213886977210903e-34, -1.860242892556864e-33], [-6.081387583850927e-34, 8.278160052715087, 7.506425896222519e-19], [-5.323258974575025e-32, 4.973173144352872e-19, 5.482608632575955]]) 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] [-7.78984256e-10 -7.78984256e-10 -7.03660061e-29] [ 7.78984256e-10 7.78984256e-10 7.06363196e-29] [ 7.78984256e-10 -7.78984256e-10 -7.06701088e-29] [-7.78984256e-10 7.78984256e-10 7.09066330e-29] [ 1.48614174e-09 -1.02036201e-30 -1.08125390e-30] [-1.48614174e-09 -3.06108602e-31 3.33961214e-43] [-1.63257921e-30 1.48614174e-09 1.39084585e-28] [-8.16289604e-31 -1.48614174e-09 -1.34759569e-28] [-1.48614174e-09 3.97451374e-44 2.16250780e-30] [ 1.48614174e-09 -3.97449412e-44 -3.33961242e-43] [ 1.09176482e-43 -1.48614174e-09 -1.33948629e-28] [-2.04072401e-31 1.48614174e-09 1.33678316e-28] [ 5.15416867e-09 -3.17366676e-09 -2.85617557e-28] [-5.15416867e-09 3.17366676e-09 2.85076930e-28] [ 3.17366676e-09 5.15416867e-09 4.58716931e-28] [-3.17366676e-09 -5.15416867e-09 -4.58716931e-28] [-5.15416867e-09 -3.17366676e-09 -2.83455049e-28] [ 5.15416867e-09 3.17366676e-09 2.85617557e-28] [-3.17366676e-09 5.15416867e-09 4.58716931e-28] [ 3.17366676e-09 -5.15416867e-09 -4.58716931e-28]] stress = [ 8.83854876e-11 8.83854876e-11 -1.65527900e-10 -2.09745795e-26 -8.69059224e-33 9.90140346e-49] energy per atom = -6.291182185279717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0