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 15:39:20       -6.768057         0.134006
BFGS:    1 15:39:20       -6.768299         0.042138
BFGS:    2 15:39:20       -6.768333         0.029202
BFGS:    3 15:39:20       -6.768507         0.059584
BFGS:    4 15:39:20       -6.768677         0.067805
BFGS:    5 15:39:20       -6.768822         0.043481
BFGS:    6 15:39:20       -6.768866         0.012432
BFGS:    7 15:39:20       -6.768869         0.001043
BFGS:    8 15:39:20       -6.768869         0.000046
BFGS:    9 15:39:20       -6.768869         0.000005
BFGS:   10 15:39:20       -6.768869         0.000000
BFGS:   11 15:39:20       -6.768869         0.000000
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