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 16:59:52      -17.153944        0.9306
BFGS:    1 16:59:52      -17.189356        0.8452
BFGS:    2 16:59:52      -17.292245        0.5279
BFGS:    3 16:59:52      -17.348149        0.2191
BFGS:    4 16:59:52      -17.360075        0.0059
BFGS:    5 16:59:52      -17.360084        0.0001
BFGS:    6 16:59:52      -17.360084        0.0000
BFGS:    7 16:59:52      -17.360084        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.976660755757207e-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([[3.627988491765127, -5.494259674735221e-34, -3.075879876822474e-33], [-1.6584962612165848e-33, 3.627988491765127, 3.3758707241961787e-18], [2.3603341940405175e-33, 3.3758707241961744e-18, 3.627988491765127]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 5.97666076e-15  5.97666076e-15  5.97666076e-15 -3.54855255e-32
 -5.85286727e-34  1.10942299e-50]
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 16:59:53      -17.046174        1.0092
BFGS:    1 16:59:53      -17.088260        0.9370
BFGS:    2 16:59:53      -17.210402        0.6929
BFGS:    3 16:59:53      -17.296345        0.4532
BFGS:    4 16:59:53      -17.346295        0.2122
BFGS:    5 16:59:54      -17.360078        0.0042
BFGS:    6 16:59:54      -17.360084        0.0000
BFGS:    7 16:59:54      -17.360084        0.0000
BFGS:    8 16:59:54      -17.360084        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.5413270375489473e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.24682702e-34]]
cellpar =  Cell([[3.627988491765122, -1.4087146775822234e-33, -2.9899650912243387e-33], [6.213083131686675e-33, 3.627988491765122, 1.4887905824516326e-17], [8.272383528235223e-34, 1.4887905824516322e-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 4.27413638e-31
 9.75477878e-36 1.40960897e-51]
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 16:59:55      -17.352872        0.1605
BFGS:    1 16:59:55      -17.353934        0.1483
BFGS:    2 16:59:55      -17.360083        0.0012
BFGS:    3 16:59:55      -17.360084        0.0000
BFGS:    4 16:59:55      -17.360084        0.0000
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, 4.248445502725152e-33, -1.8332917059539673e-33], [4.177681801910232e-33, 3.6279884916555067, -4.5133214651709975e-21], [-4.00368702453653e-33, -4.513321465168243e-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  2.30473048e-27
 -1.15106390e-33  2.78799337e-50]
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