element(s):
['Fe']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
3
Parameter values for parameter set 0:
['3.7691']
Parameter values for parameter set 1:
['3.449']
Parameter values for parameter set 2:
['3.6011']
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 =  225
cell =  [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:20:53      -17.153944         0.930627
BFGS:    1 16:20:53      -17.189356         0.845184
BFGS:    2 16:20:53      -17.292245         0.527886
BFGS:    3 16:20:53      -17.348149         0.219076
BFGS:    4 16:20:53      -17.360075         0.005884
BFGS:    5 16:20:53      -17.360084         0.000068
BFGS:    6 16:20:53      -17.360084         0.000000
BFGS:    7 16:20:53      -17.360084         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.996907441998635e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.6279884917651275, -4.630457606885671e-33, -2.5038135039553506e-34], [2.573507399690125e-33, 3.6279884917651275, 9.762617455811013e-18], [2.4859197652561927e-33, 9.762617455811022e-18, 3.6279884917651275]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 5.99690744e-15  5.99690744e-15  5.99690744e-15 -1.05810684e-31
  1.95095576e-35  1.36101329e-51]
energy per atom =  -4.3400209176699684
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:20:56      -17.046174         1.009236
BFGS:    1 16:20:56      -17.088260         0.936987
BFGS:    2 16:20:56      -17.210402         0.692890
BFGS:    3 16:20:56      -17.296345         0.453214
BFGS:    4 16:20:57      -17.346295         0.212174
BFGS:    5 16:20:57      -17.360078         0.004213
BFGS:    6 16:20:57      -17.360084         0.000049
BFGS:    7 16:20:57      -17.360084         0.000000
BFGS:    8 16:20:57      -17.360084         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.5413270375489493e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.627988491765122, -1.4440743670052251e-33, -8.958183611879785e-34], [6.991530234775387e-33, 3.627988491765122, 1.4888240575427293e-17], [6.232286762910538e-34, 1.488824057542729e-17, 3.627988491765122]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.54132704e-15  3.54132704e-15  3.54132704e-15 -7.97286322e-32
  9.75477878e-36 -2.93283730e-54]
energy per atom =  -4.340020917669964
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:20:59      -17.352872         0.160528
BFGS:    1 16:20:59      -17.353934         0.148295
BFGS:    2 16:20:59      -17.360083         0.001228
BFGS:    3 16:20:59      -17.360084         0.000010
BFGS:    4 16:20:59      -17.360084         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.56973423698593e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.6279884916555067, -2.815053640878576e-34, 2.5550042568094008e-33], [-3.522690489682941e-34, 3.6279884916555067, -4.5133214651749615e-21], [4.1016825556623125e-33, -4.51332146517787e-21, 3.6279884916555067]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.56973424e-11 -5.56973424e-11 -5.56973424e-11 -2.65528059e-26
 -1.15106390e-33 -4.10632797e-49]
energy per atom =  -4.340020917669963
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0