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:
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002
==== 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 15:21:08      -16.317662         1.319873
BFGS:    1 15:21:08      -16.389156         1.206870
BFGS:    2 15:21:08      -16.545929         0.875547
BFGS:    3 15:21:08      -16.649331         0.494437
BFGS:    4 15:21:08      -16.691513         0.058383
BFGS:    5 15:21:08      -16.692056         0.004468
BFGS:    6 15:21:08      -16.692060         0.000036
BFGS:    7 15:21:08      -16.692060         0.000000
BFGS:    8 15:21:08      -16.692060         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.479820041075471e-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 4.27494159e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6041286725278145, -7.554742567187926e-33, 2.3602123914233054e-32], [-1.4954178755088764e-33, 3.6041286725278145, -9.944677691760737e-18], [-1.4999057837775072e-32, -9.944677691760722e-18, 3.6041286725278145]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.47982004e-15 -8.47982004e-15 -8.47982004e-15  8.70089756e-32
  6.32599181e-34  4.06411121e-50]
energy per atom =  -4.173014913657983
===============================================
==== 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 15:21:10      -16.246299         1.803437
BFGS:    1 15:21:10      -16.372705         1.474303
BFGS:    2 15:21:10      -16.552084         0.933235
BFGS:    3 15:21:10      -16.655699         0.457294
BFGS:    4 15:21:10      -16.691614         0.048721
BFGS:    5 15:21:10      -16.692058         0.002997
BFGS:    6 15:21:10      -16.692060         0.000022
BFGS:    7 15:21:10      -16.692060         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.6801555200327e-10 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([[3.604128671469419, 2.108942511749438e-32, -8.928209961344871e-33], [1.451677522971857e-32, 3.604128671469419, 2.5829764424453097e-17], [1.0447199100854059e-32, 2.5829764424453075e-17, 3.604128671469419]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.68015552e-10 -8.68015552e-10 -8.68015552e-10 -8.24294505e-27
  9.88436221e-36  1.14955518e-53]
energy per atom =  -4.1730149136579815
===============================================
==== 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 15:21:11      -16.691913         0.029169
BFGS:    1 15:21:11      -16.691947         0.025542
BFGS:    2 15:21:11      -16.692060         0.000106
BFGS:    3 15:21:11      -16.692060         0.000000
BFGS:    4 15:21:11      -16.692060         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.007285564690222e-13 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([[3.604128672527214, 1.025985979209183e-32, -2.148888877558218e-33], [7.979891033517246e-33, 3.604128672527214, -3.2848512260154664e-24], [6.677979026998201e-34, -3.284851226870454e-24, 3.604128672527214]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.00728556e-13 -5.00728556e-13 -5.00728556e-13  7.28922766e-30
 -9.88436221e-36  8.24538747e-53]
energy per atom =  -4.173014913657978
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0