element(s):
['Fe']
AFLOW prototype label:
A_tP1_123_a
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:
['2.2256', '1.0359004']
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 =  123
cell =  [[2.2256, 0, 0], [0, 2.2256, 0], [0, 0, 2.3055]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:51:38       -3.513860         2.289947
BFGS:    1 09:51:38       -3.643640         1.968370
BFGS:    2 09:51:38       -3.782681         0.818885
BFGS:    3 09:51:38       -3.800113         0.639059
BFGS:    4 09:51:38       -3.806659         0.059074
BFGS:    5 09:51:38       -3.806757         0.013352
BFGS:    6 09:51:38       -3.806762         0.005089
BFGS:    7 09:51:38       -3.806762         0.000645
BFGS:    8 09:51:38       -3.806762         0.000024
BFGS:    9 09:51:38       -3.806762         0.000001
BFGS:   10 09:51:38       -3.806762         0.000000
BFGS:   11 09:51:38       -3.806762         0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.5342255473594813e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[2.0589091402174553, 3.4251779439690716e-35, 8.752057533426285e-37], [-3.5247498180219726e-34, 2.0589091402174557, 3.803697772966742e-20], [-4.4405730441606234e-33, 3.787669247448405e-20, 2.058909140249567]])
forces =  [[0. 0. 0.]]
stress =  [-1.91283359e-11 -1.91283359e-11  4.53422555e-11 -2.50488923e-26
 -1.39047598e-43  8.75719581e-59]
energy per atom =  -3.8067624364278645
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tP1_123_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.