element(s):
['Ca']
AFLOW prototype label:
A_hP1_191_a
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:
['3.7384', '0.93031778']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0 0 0]]
spacegroup =  191
cell =  [[3.7384, 0, 0], [-1.8692, 3.2375493695077, 0], [0, 0, 3.4779]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:52:48       -3.280661         0.653208
BFGS:    1 17:52:48       -3.285603         0.381883
BFGS:    2 17:52:48       -3.296349         0.177506
BFGS:    3 17:52:48       -3.298271         0.038977
BFGS:    4 17:52:48       -3.298317         0.010192
BFGS:    5 17:52:48       -3.298320         0.000672
BFGS:    6 17:52:48       -3.298320         0.000018
BFGS:    7 17:52:48       -3.298320         0.000000
BFGS:    8 17:52:48       -3.298320         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.416435809596009e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[3.6728742497997215, 1.049028315405446e-17, 3.540665691219894e-36], [-1.8364371248998608, 3.1808024052322716, 8.062381176140638e-36], [-1.2666200728846161e-34, -5.087309342329255e-35, 3.6795172131873204]])
forces =  [[0. 0. 0.]]
stress =  [ 1.28432199e-10  1.28432199e-10  1.41643581e-10 -4.75400983e-38
 -8.11820771e-39  3.22849171e-26]
energy per atom =  -3.187830419783783
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0