element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 17:23:25 -469.522335 0.283174 BFGS: 1 17:23:25 -469.554220 0.267853 BFGS: 2 17:23:25 -469.662412 0.168038 BFGS: 3 17:23:25 -469.664259 0.165596 BFGS: 4 17:23:26 -469.689073 0.141809 BFGS: 5 17:23:27 -469.711303 0.121950 BFGS: 6 17:23:27 -469.732403 0.092194 BFGS: 7 17:23:29 -469.749335 0.097103 BFGS: 8 17:23:29 -469.770862 0.085657 BFGS: 9 17:23:30 -469.791512 0.079062 BFGS: 10 17:23:31 -469.811835 0.080052 BFGS: 11 17:23:31 -469.831896 0.080604 BFGS: 12 17:23:32 -469.851643 0.078283 BFGS: 13 17:23:32 -469.871128 0.074907 BFGS: 14 17:23:33 -469.890248 0.074241 BFGS: 15 17:23:33 -469.908826 0.072500 BFGS: 16 17:23:34 -469.926640 0.069573 BFGS: 17 17:23:34 -469.943452 0.065463 BFGS: 18 17:23:34 -469.959017 0.060239 BFGS: 19 17:23:35 -469.973101 0.054000 BFGS: 20 17:23:35 -469.985488 0.046847 BFGS: 21 17:23:35 -469.995981 0.038874 BFGS: 22 17:23:35 -470.004409 0.030157 BFGS: 23 17:23:35 -470.010614 0.020737 BFGS: 24 17:23:35 -470.014453 0.010599 BFGS: 25 17:23:35 -470.016092 0.041314 BFGS: 26 17:23:35 -470.022842 0.054865 BFGS: 27 17:23:36 -470.028026 0.051992 BFGS: 28 17:23:36 -470.033408 0.041079 BFGS: 29 17:23:36 -470.038498 0.024631 BFGS: 30 17:23:36 -470.042550 0.004778 BFGS: 31 17:23:36 -470.042935 0.001352 BFGS: 32 17:23:36 -470.043022 0.000071 BFGS: 33 17:23:37 -470.043016 0.000008 BFGS: 34 17:23:37 -470.043015 0.000000 BFGS: 35 17:23:38 -470.043015 0.000000 Minimization converged after 35 steps. Maximum force component: 1.5771489498365495e-09 eV/Angstrom Maximum stress component: 5.568162719585693e-11 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 = [[1.25000000e-01 7.20017005e-01 5.29982995e-01] [3.75000000e-01 2.79982995e-01 2.99829954e-02] [8.75000000e-01 2.20017005e-01 9.70017005e-01] [6.25000000e-01 7.79982995e-01 4.70017005e-01] [5.29982995e-01 1.25000000e-01 7.20017005e-01] [2.99829954e-02 3.75000000e-01 2.79982995e-01] [9.70017005e-01 8.75000000e-01 2.20017005e-01] [4.70017005e-01 6.25000000e-01 7.79982995e-01] [7.20017005e-01 5.29982995e-01 1.25000000e-01] [2.79982995e-01 2.99829954e-02 3.75000000e-01] [2.20017005e-01 9.70017005e-01 8.75000000e-01] [7.79982995e-01 4.70017005e-01 6.25000000e-01] [4.70017005e-01 3.75000000e-01 7.20017005e-01] [2.99829954e-02 6.25000000e-01 2.20017005e-01] [9.70017005e-01 1.25000000e-01 2.79982995e-01] [5.29982995e-01 8.75000000e-01 7.79982995e-01] [8.75000000e-01 7.79982995e-01 5.29982995e-01] [1.25000000e-01 2.79982995e-01 9.70017005e-01] [6.25000000e-01 2.20017005e-01 2.99829954e-02] [3.75000000e-01 7.20017005e-01 4.70017005e-01] [2.79982995e-01 9.70017005e-01 1.25000000e-01] [7.79982995e-01 5.29982995e-01 8.75000000e-01] [7.20017005e-01 4.70017005e-01 3.75000000e-01] [2.20017005e-01 2.99829954e-02 6.25000000e-01] [8.75000000e-01 2.79982995e-01 4.70017005e-01] [6.25000000e-01 7.20017005e-01 9.70017005e-01] [1.25000000e-01 7.79982995e-01 2.99829954e-02] [3.75000000e-01 2.20017005e-01 5.29982995e-01] [4.70017005e-01 8.75000000e-01 2.79982995e-01] [9.70017005e-01 6.25000000e-01 7.20017005e-01] [2.99829954e-02 1.25000000e-01 7.79982995e-01] [5.29982995e-01 3.75000000e-01 2.20017005e-01] [2.79982995e-01 4.70017005e-01 8.75000000e-01] [7.20017005e-01 9.70017005e-01 6.25000000e-01] [7.79982995e-01 2.99829954e-02 1.25000000e-01] [2.20017005e-01 5.29982995e-01 3.75000000e-01] [3.75000000e-01 7.79982995e-01 9.70017005e-01] [1.25000000e-01 2.20017005e-01 4.70017005e-01] [6.25000000e-01 2.79982995e-01 5.29982995e-01] [8.75000000e-01 7.20017005e-01 2.99829954e-02] [9.70017005e-01 3.75000000e-01 7.79982995e-01] [4.70017005e-01 1.25000000e-01 2.20017005e-01] [5.29982995e-01 6.25000000e-01 2.79982995e-01] [2.99829954e-02 8.75000000e-01 7.20017005e-01] [7.79982995e-01 9.70017005e-01 3.75000000e-01] [2.20017005e-01 4.70017005e-01 1.25000000e-01] [2.79982995e-01 5.29982995e-01 6.25000000e-01] [7.20017005e-01 2.99829954e-02 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.028072192774827, 7.015874591293034e-32, 5.238400841297937e-32], [7.812058790134511e-32, 10.028072192774827, -1.0286267166241829e-17], [-9.769301972917839e-32, -1.0286267166241747e-17, 10.028072192774827]]) forces = [[ 1.48326640e-30 1.57714895e-09 -1.57714895e-09] [ 3.29614754e-30 -1.57714895e-09 -1.57714895e-09] [ 1.44206455e-30 1.57714895e-09 1.57714895e-09] [ 1.42146363e-30 -1.57714895e-09 1.57714895e-09] [-1.57714895e-09 -1.61775615e-27 1.57714895e-09] [-1.57714895e-09 1.61825057e-27 -1.57714895e-09] [ 1.57714895e-09 -1.61656130e-27 1.57714895e-09] [ 1.57714895e-09 1.61660250e-27 -1.57714895e-09] [ 1.57714895e-09 -1.57714895e-09 1.61676731e-27] [-1.57714895e-09 -1.57714895e-09 1.61590207e-27] [ 1.57714895e-09 1.57714895e-09 -1.61676731e-27] [-1.57714895e-09 1.57714895e-09 -1.61627288e-27] [ 1.57714895e-09 -1.61566516e-27 1.57714895e-09] [-1.57714895e-09 -1.61825057e-27 1.57714895e-09] [ 1.57714895e-09 1.61676731e-27 -1.57714895e-09] [-1.57714895e-09 1.61808576e-27 -1.57714895e-09] [ 3.70816599e-30 -1.57714895e-09 -1.57714895e-09] [-3.29614755e-31 -1.57714895e-09 1.57714895e-09] [ 1.97768853e-30 1.57714895e-09 -1.57714895e-09] [-3.07822278e-42 1.57714895e-09 1.57714895e-09] [-1.57714895e-09 1.57714895e-09 -1.61775615e-27] [-1.57714895e-09 -1.57714895e-09 1.61660250e-27] [ 1.57714895e-09 1.57714895e-09 -1.61561365e-27] [ 1.57714895e-09 -1.57714895e-09 1.61792096e-27] [-6.09787296e-30 -1.57714895e-09 1.57714895e-09] [-1.31845902e-30 1.57714895e-09 1.57714895e-09] [-4.40859734e-30 -1.57714895e-09 -1.57714895e-09] [ 6.59229509e-31 1.57714895e-09 -1.57714895e-09] [ 1.57714895e-09 1.61693211e-27 -1.57714895e-09] [ 1.57714895e-09 -1.61182308e-27 1.57714895e-09] [-1.57714895e-09 1.62105230e-27 -1.57714895e-09] [-1.57714895e-09 -1.61825057e-27 1.57714895e-09] [-1.57714895e-09 1.57714895e-09 -1.62302999e-27] [ 1.57714895e-09 1.57714895e-09 -1.61701452e-27] [-1.57714895e-09 -1.57714895e-09 1.61483082e-27] [ 1.57714895e-09 -1.57714895e-09 1.61380077e-27] [-5.27383607e-30 -1.57714895e-09 1.57714895e-09] [ 2.30730328e-30 1.57714895e-09 1.57714895e-09] [-1.09184887e-30 -1.57714895e-09 -1.57714895e-09] [ 1.21545441e-30 1.57714895e-09 -1.57714895e-09] [ 1.57714895e-09 1.61446000e-27 -1.57714895e-09] [ 1.57714895e-09 -1.61709692e-27 1.57714895e-09] [-1.57714895e-09 1.61775615e-27 -1.57714895e-09] [-1.57714895e-09 -1.61779735e-27 1.57714895e-09] [-1.57714895e-09 1.57714895e-09 -1.61413039e-27] [ 1.57714895e-09 1.57714895e-09 -1.61792096e-27] [-1.57714895e-09 -1.57714895e-09 1.62665575e-27] [ 1.57714895e-09 -1.57714895e-09 1.61544885e-27] [-3.65864328e-62 -5.93306558e-30 -9.88844263e-31] [-7.58113935e-30 -6.59229509e-31 -3.29614754e-31] [-2.30730328e-30 7.58113935e-30 -1.64807377e-30] [-5.93306558e-30 2.14249590e-30 1.64807377e-31] [-3.40131117e-62 -7.25152460e-30 -2.30730328e-30] [-1.89528484e-30 -1.97768853e-30 1.23605533e-31] [-6.59229509e-31 -5.76825820e-30 1.97768853e-30] [ 1.07124795e-30 6.59229509e-31 -2.76052357e-30] [-3.87297337e-30 -2.14249590e-30 -6.79830431e-30] [ 2.47211066e-31 -3.29614754e-31 -2.80172541e-30] [ 5.27383607e-30 4.94422132e-31 -5.93306558e-30] [ 3.62576230e-30 3.29614754e-31 6.59229509e-31] [ 2.63691804e-30 -7.74594673e-30 -3.29614754e-31] [-8.24036886e-31 -3.29614754e-31 -4.42919826e-31] [ 4.61460656e-30 -4.94422132e-31 -6.18027665e-32] [ 4.86280271e-62 5.93306558e-30 -2.47211066e-31] [ 3.29614754e-31 -9.88844263e-31 6.59229509e-31] [ 6.92190984e-30 3.29614754e-31 -6.59229509e-31] [-1.97768853e-30 3.29614754e-31 1.64807377e-31] [ 3.29614754e-30 1.97768853e-30 -2.88927933e-30] [ 7.21032275e-31 -5.76825820e-31 -2.63691804e-30] [ 6.59229509e-31 3.13134017e-30 4.61460656e-30] [ 1.64807377e-31 -3.29614754e-30 -7.91075411e-30] [-1.64807377e-30 2.96653279e-30 3.29614754e-31]] stress = [-5.56816272e-11 -5.56816272e-11 -5.56816272e-11 3.40535978e-27 -7.84450474e-33 2.03779646e-49] energy per atom = -6.432368592727418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0