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 14:16:33      -11.170678         2.818719
BFGS:    1 14:16:33      -11.454978         2.642078
BFGS:    2 14:16:33      -11.797193         2.384898
BFGS:    3 14:16:33      -12.075981         1.800829
BFGS:    4 14:16:33      -12.095400         1.675570
BFGS:    5 14:16:33      -12.135211         0.790238
BFGS:    6 14:16:33      -12.145593         0.770214
BFGS:    7 14:16:33      -12.192470         0.618278
BFGS:    8 14:16:33      -12.230271         0.406453
BFGS:    9 14:16:33      -12.255844         0.185545
BFGS:   10 14:16:33      -12.265313         0.061473
BFGS:   11 14:16:33      -12.265351         0.003078
BFGS:   12 14:16:33      -12.265354         0.000040
BFGS:   13 14:16:33      -12.265354         0.000001
BFGS:   14 14:16:33      -12.265354         0.000000
Minimization converged after 14 steps.
Maximum force component: 9.871767588705435e-32 eV/Angstrom
Maximum stress component: 4.944964955311125e-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, -1.0730574603668566e-18, -9.786514324780454e-37], [-2.002232337461764, 3.4679681370411677, 2.0812844616512338e-36], [8.941738493228952e-37, 8.688298764634377e-36, 3.76241773997875]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.87176759e-32 -5.69946767e-32  2.82387314e-52]
 [-9.87176759e-32  5.69946767e-32  5.02888292e-68]]
stress =  [ 4.15679559e-10  4.15679559e-10  4.94496496e-10 -5.66799682e-33
  7.58055335e-46 -4.07304414e-26]
energy per atom =  -4.0044650939186655
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0