element(s):
['Ca']
AFLOW prototype label:
A_hP2_194_c
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:
['3.8897', '1.6595367']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.8897, 0, 0], [-1.94485, 3.3685790131003, 0], [0, 0, 6.4551]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:48:57       -6.768057        0.1340
BFGS:    1 14:48:57       -6.768299        0.0421
BFGS:    2 14:48:57       -6.768333        0.0292
BFGS:    3 14:48:57       -6.768507        0.0596
BFGS:    4 14:48:57       -6.768677        0.0678
BFGS:    5 14:48:57       -6.768822        0.0435
BFGS:    6 14:48:57       -6.768866        0.0124
BFGS:    7 14:48:57       -6.768869        0.0010
BFGS:    8 14:48:57       -6.768869        0.0000
BFGS:    9 14:48:57       -6.768869        0.0000
BFGS:   10 14:48:57       -6.768869        0.0000
BFGS:   11 14:48:57       -6.768869        0.0000
Minimization converged after 11 steps.
Maximum force component: 1.3110177438613354e-32 eV/Angstrom
Maximum stress component: 1.523233835399596e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.907550821037154, -2.4710099022439043e-18, -2.600047512998557e-38], [-1.953775410518577, 3.3840382775969156, -9.678020348288508e-38], [-5.685206099758531e-37, -2.231454804753001e-37, 6.381743730876216]])
forces =  [[ 4.01369021e-33 -3.47595768e-33  8.60556507e-71]
 [-2.25770074e-33  4.34494710e-34 -1.31101774e-32]]
stress =  [ 8.90486397e-12  8.90486397e-12  1.52323384e-11 -2.37812452e-34
 -4.11903249e-34 -3.47651653e-28]
energy per atom =  -3.2739453484707393
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0