element(s):
['Fe']
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:
['2.4403', '1.5759538']
model name:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.4403, 0, 0], [-1.22015, 2.1133617928552, 0], [0, 0, 3.8458]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:56:00       -8.436306        1.5021
BFGS:    1 14:56:00       -8.494726        1.3234
BFGS:    2 14:56:00       -8.599382        0.9369
BFGS:    3 14:56:00       -8.660210        0.4892
BFGS:    4 14:56:00       -8.679189        0.0606
BFGS:    5 14:56:00       -8.679319        0.0571
BFGS:    6 14:56:00       -8.679822        0.0035
BFGS:    7 14:56:00       -8.679823        0.0003
BFGS:    8 14:56:00       -8.679823        0.0000
BFGS:    9 14:56:00       -8.679823        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2553506553629922e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.565309549276731, -2.731772167234843e-17, -5.658781236617776e-38], [-1.2826547746383654, 2.2216232382444576, -8.162205032544483e-38], [1.7497565847875175e-37, 5.930848015680368e-37, 4.189666426926025]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.14783348e-11 -1.14783348e-11  1.25535066e-11  2.20708649e-33
  7.64557189e-34 -2.54579910e-27]
energy per atom =  -4.339911548341423
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0