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 17:55:20       -8.763271        1.5304
BFGS:    1 17:55:20       -8.852448        1.1842
BFGS:    2 17:55:20       -8.964569        0.2866
BFGS:    3 17:55:20       -8.970769        0.0302
BFGS:    4 17:55:20       -8.970837        0.0006
BFGS:    5 17:55:20       -8.970837        0.0000
BFGS:    6 17:55:20       -8.970837        0.0000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.61046672662602e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.836713159122061, -9.088215206835473e-35, -1.5241914182975683e-33], [3.019386589869616e-33, 2.836713159122061, 2.898799154429736e-19], [-2.701150032545278e-33, 2.8987991544292896e-19, 2.836713159122061]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.61046673e-12 -4.61046673e-12 -4.61046673e-12  7.69333017e-28
 -6.38231700e-34 -1.60178502e-49]
energy per atom =  -4.485418400306266
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0