element(s):
['Ca', 'Si']
AFLOW prototype label:
AB2_hP3_191_a_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0814', '1.0486843']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]]
spacegroup =  191
cell =  [[4.0814, 0, 0], [-2.0407, 3.5345960830058, 0], [0, 0, 4.2801]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:25:06      -11.170678        2.8187
BFGS:    1 13:25:06      -11.454978        2.6421
BFGS:    2 13:25:06      -11.797193        2.3849
BFGS:    3 13:25:06      -12.075981        1.8008
BFGS:    4 13:25:06      -12.095400        1.6756
BFGS:    5 13:25:06      -12.135211        0.7902
BFGS:    6 13:25:06      -12.145593        0.7702
BFGS:    7 13:25:06      -12.192470        0.6183
BFGS:    8 13:25:06      -12.230271        0.4065
BFGS:    9 13:25:06      -12.255844        0.1855
BFGS:   10 13:25:06      -12.265313        0.0615
BFGS:   11 13:25:06      -12.265351        0.0031
BFGS:   12 13:25:06      -12.265354        0.0000
BFGS:   13 13:25:06      -12.265354        0.0000
BFGS:   14 13:25:06      -12.265354        0.0000
Minimization converged after 14 steps.
Maximum force component: 4.987034215376941e-31 eV/Angstrom
Maximum stress component: 4.944932622148911e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Si', 'Si']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]
 [0.66666667 0.33333333 0.5       ]]
cellpar =  Cell([[4.004464674923528, -1.4718026017195052e-17, -1.2690647944182877e-36], [-2.002232337461764, 3.4679681370411686, -8.352807547251706e-36], [-3.2800513282669054e-35, -9.705290524076463e-35, 3.76241773997874]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.87176759e-32  5.69946767e-32 -1.78988219e-67]
 [-4.19550123e-31  4.98703422e-31 -1.15944371e-66]]
stress =  [ 4.15674365e-10  4.15674365e-10  4.94493262e-10  1.88933227e-33
 -1.09080650e-33 -3.44879952e-26]
energy per atom =  -4.004465093918694
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0