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