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 16:24:04 -469.522335 0.283174 BFGS: 1 16:24:04 -469.554220 0.267853 BFGS: 2 16:24:04 -469.662412 0.168038 BFGS: 3 16:24:04 -469.664259 0.165596 BFGS: 4 16:24:04 -469.689073 0.141809 BFGS: 5 16:24:04 -469.711303 0.121950 BFGS: 6 16:24:04 -469.732403 0.092194 BFGS: 7 16:24:04 -469.749335 0.097103 BFGS: 8 16:24:04 -469.770862 0.085657 BFGS: 9 16:24:04 -469.791512 0.079062 BFGS: 10 16:24:04 -469.811835 0.080052 BFGS: 11 16:24:04 -469.831896 0.080604 BFGS: 12 16:24:05 -469.851643 0.078283 BFGS: 13 16:24:05 -469.871128 0.074907 BFGS: 14 16:24:05 -469.890248 0.074241 BFGS: 15 16:24:05 -469.908826 0.072500 BFGS: 16 16:24:05 -469.926640 0.069573 BFGS: 17 16:24:05 -469.943452 0.065463 BFGS: 18 16:24:05 -469.959017 0.060239 BFGS: 19 16:24:05 -469.973101 0.054000 BFGS: 20 16:24:05 -469.985488 0.046847 BFGS: 21 16:24:05 -469.995981 0.038874 BFGS: 22 16:24:05 -470.004409 0.030157 BFGS: 23 16:24:05 -470.010614 0.020737 BFGS: 24 16:24:05 -470.014453 0.010599 BFGS: 25 16:24:05 -470.016092 0.041314 BFGS: 26 16:24:05 -470.022842 0.054865 BFGS: 27 16:24:06 -470.028026 0.051992 BFGS: 28 16:24:06 -470.033408 0.041079 BFGS: 29 16:24:06 -470.038498 0.024631 BFGS: 30 16:24:06 -470.042550 0.004778 BFGS: 31 16:24:06 -470.042935 0.001352 BFGS: 32 16:24:06 -470.043022 0.000071 BFGS: 33 16:24:06 -470.043016 0.000008 BFGS: 34 16:24:06 -470.043015 0.000000 BFGS: 35 16:24:06 -470.043015 0.000000 Minimization converged after 35 steps. Maximum force component: 1.5771541429726006e-09 eV/Angstrom Maximum stress component: 5.567977709589899e-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([[10.02807219277484, -9.213645980046444e-32, -8.959706496530692e-32], [-8.630979153944955e-32, 10.02807219277484, -5.0947933033737324e-18], [7.179447743863962e-32, -5.094793303373909e-18, 10.02807219277484]]) forces = [[ 1.97768853e-30 1.57715414e-09 -1.57715414e-09] [ 3.37855123e-30 -1.57715414e-09 -1.57715414e-09] [-2.30730328e-30 1.57715414e-09 1.57715414e-09] [ 6.59229509e-31 -1.57715414e-09 1.57715414e-09] [-1.57715414e-09 -8.01278073e-28 1.57715414e-09] [-1.57715414e-09 7.95509815e-28 -1.57715414e-09] [ 1.57715414e-09 -7.96086641e-28 1.57715414e-09] [ 1.57715414e-09 8.00536440e-28 -1.57715414e-09] [ 1.57715414e-09 -1.57715414e-09 8.00948459e-28] [-1.57715414e-09 -1.57715414e-09 7.95509815e-28] [ 1.57715414e-09 1.57715414e-09 -7.96004237e-28] [-1.57715414e-09 1.57715414e-09 -8.01937303e-28] [ 1.57715414e-09 -8.00618844e-28 1.57715414e-09] [-1.57715414e-09 -8.02266918e-28 1.57715414e-09] [ 1.57715414e-09 8.00876355e-28 -1.57715414e-09] [-1.57715414e-09 8.03914991e-28 -1.57715414e-09] [-5.02662501e-30 -1.57715414e-09 -1.57715414e-09] [ 2.14249590e-30 -1.57715414e-09 1.57715414e-09] [ 1.64807377e-30 1.57715414e-09 -1.57715414e-09] [ 1.64807377e-30 1.57715414e-09 1.57715414e-09] [-1.57715414e-09 1.57715414e-09 -8.01937303e-28] [-1.57715414e-09 -1.57715414e-09 8.03585377e-28] [ 1.57715414e-09 1.57715414e-09 -8.00783651e-28] [ 1.57715414e-09 -1.57715414e-09 8.00454036e-28] [-3.04893648e-30 -1.57715414e-09 1.57715414e-09] [ 3.29614754e-31 1.57715414e-09 1.57715414e-09] [ 1.31845902e-30 -1.57715414e-09 -1.57715414e-09] [ 3.29614754e-31 1.57715414e-09 -1.57715414e-09] [ 1.57715414e-09 8.00948459e-28 -1.57715414e-09] [ 1.57715414e-09 -8.01937303e-28 1.57715414e-09] [-1.57715414e-09 8.01597388e-28 -1.57715414e-09] [-1.57715414e-09 -7.99300385e-28 1.57715414e-09] [-1.57715414e-09 1.57715414e-09 -8.01442881e-28] [ 1.57715414e-09 1.57715414e-09 -8.02035157e-28] [-1.57715414e-09 -1.57715414e-09 8.01937303e-28] [ 1.57715414e-09 -1.57715414e-09 8.01278073e-28] [-8.24036886e-32 -1.57715414e-09 1.57715414e-09] [-3.29614754e-31 1.57715414e-09 1.57715414e-09] [-1.31845902e-30 -1.57715414e-09 -1.57715414e-09] [-8.24036886e-31 1.57715414e-09 -1.57715414e-09] [ 1.57715414e-09 7.98146733e-28 -1.57715414e-09] [ 1.57715414e-09 -8.00618844e-28 1.57715414e-09] [-1.57715414e-09 7.99630000e-28 -1.57715414e-09] [-1.57715414e-09 -8.00866055e-28 1.57715414e-09] [-1.57715414e-09 1.57715414e-09 -8.01937303e-28] [ 1.57715414e-09 1.57715414e-09 -7.99547596e-28] [-1.57715414e-09 -1.57715414e-09 8.00371633e-28] [ 1.57715414e-09 -1.57715414e-09 8.01030862e-28] [ 1.31845902e-30 7.82835042e-31 2.38970697e-30] [-4.53220287e-31 1.91588576e-30 -9.88844263e-31] [-1.64807377e-31 2.38970697e-30 2.14249590e-30] [-1.13305072e-30 -3.29614754e-31 -6.59229509e-31] [ 3.46095492e-30 -6.59229509e-31 1.97768853e-30] [-6.59229509e-31 -1.31845902e-30 1.48326640e-30] [ 1.89528484e-30 -1.89528484e-30 2.47211066e-30] [ 3.29614754e-31 1.31845902e-30 6.59229509e-31] [ 8.24036886e-31 5.76825820e-31 -5.76825820e-31] [ 2.63691804e-30 -6.59229509e-31 -1.31845902e-30] [ 2.80172541e-30 -3.29614754e-31 -3.29614754e-31] [ 3.31404100e-63 -6.59229509e-31 -3.29614754e-31] [ 8.24036886e-31 -4.12018443e-31 -1.40086271e-30] [-6.59229509e-31 -9.18672372e-31 -9.88844263e-31] [ 4.94422132e-31 -3.29614754e-31 1.67461802e-49] [-2.14249590e-30 1.64807377e-31 3.29614754e-31] [ 1.62747285e-30 4.12018443e-31 -2.12189498e-30] [-8.24036886e-31 -2.51331250e-30 6.59229509e-31] [-6.59229509e-31 3.29614754e-31 -7.41633198e-31] [-9.88844263e-31 -1.48326640e-30 -3.29614754e-31] [-1.81288115e-30 5.76825820e-31 -1.23605533e-31] [ 1.64807377e-31 -8.51719375e-31 -4.94422132e-31] [ 9.06440575e-31 -6.59229509e-31 1.64807377e-30] [ 5.76825820e-31 -1.23605533e-30 -8.24036886e-31]] stress = [-5.56797771e-11 -5.56797771e-11 -5.56797771e-11 2.87897826e-27 3.26854364e-33 -1.19139504e-49] energy per atom = -6.432368592727586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0