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 17:01:19       -6.768057         0.134006
BFGS:    1 17:01:19       -6.768299         0.042138
BFGS:    2 17:01:19       -6.768333         0.029202
BFGS:    3 17:01:19       -6.768507         0.059584
BFGS:    4 17:01:19       -6.768677         0.067805
BFGS:    5 17:01:19       -6.768822         0.043481
BFGS:    6 17:01:19       -6.768866         0.012432
BFGS:    7 17:01:19       -6.768869         0.001043
BFGS:    8 17:01:19       -6.768869         0.000046
BFGS:    9 17:01:19       -6.768869         0.000005
BFGS:   10 17:01:19       -6.768869         0.000000
BFGS:   11 17:01:19       -6.768869         0.000000
Minimization converged after 11 steps.
Maximum force component: 1.505133827090078e-32 eV/Angstrom
Maximum stress component: 1.5233393805149945e-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([[3.9075508210371575, -3.1889131774231163e-18, 1.3354176017951018e-37], [-1.9537754105185787, 3.3840382775969178, -2.7711887356042527e-37], [2.3761426602798633e-36, 8.250952380297376e-36, 6.381743730876213]])
forces =  [[-1.50513383e-32  5.21393652e-33 -8.38476549e-70]
 [ 3.01026765e-33  8.68989420e-33 -4.37277169e-70]]
stress =  [ 8.90605682e-12  8.90605682e-12  1.52333938e-11 -4.40441330e-47
 -1.54331983e-47  1.38265929e-27]
energy per atom =  -3.273945348470735
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0