element(s):
['Fe']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.9647']
model name:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[2.9647, 0, 0], [0, 2.9647, 0], [0, 0, 2.9647]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:56:36       -8.763271         1.530380
BFGS:    1 15:56:36       -8.852448         1.184168
BFGS:    2 15:56:36       -8.964569         0.286635
BFGS:    3 15:56:36       -8.970769         0.030170
BFGS:    4 15:56:36       -8.970837         0.000620
BFGS:    5 15:56:36       -8.970837         0.000001
BFGS:    6 15:56:36       -8.970837         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.60994558765168e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8367131591220613, 4.50911306539336e-33, 8.544164437389203e-35], [7.203074974111359e-33, 2.8367131591220613, 2.712743915534176e-18], [1.7828512509724495e-33, 2.7127439155341275e-18, 2.8367131591220613]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.60994559e-12 -4.60994559e-12 -4.60994559e-12 -6.84162288e-29
  2.55292680e-34  7.00079710e-51]
energy per atom =  -4.485418400306264
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0