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_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_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 15:14:15      -16.317662         1.319873
BFGS:    1 15:14:15      -16.389156         1.206870
BFGS:    2 15:14:15      -16.545929         0.875547
BFGS:    3 15:14:15      -16.649331         0.494437
BFGS:    4 15:14:15      -16.691513         0.058383
BFGS:    5 15:14:15      -16.692056         0.004468
BFGS:    6 15:14:15      -16.692060         0.000036
BFGS:    7 15:14:15      -16.692060         0.000000
BFGS:    8 15:14:15      -16.692060         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.286578137459343e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [4.74613858e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6041286725278288, -1.700618165790878e-32, -2.03254522205875e-34], [5.434845243840602e-34, 3.6041286725278288, -7.951481547263632e-18], [1.244566508067305e-33, -7.951481547263635e-18, 3.6041286725278288]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.28657814e-15 -8.28657814e-15 -8.28657814e-15  2.44862548e-32
 -5.53524284e-34  4.06990871e-51]
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 15:14:16      -16.246299         1.803436
BFGS:    1 15:14:16      -16.372705         1.474303
BFGS:    2 15:14:16      -16.552084         0.933235
BFGS:    3 15:14:16      -16.655699         0.457294
BFGS:    4 15:14:16      -16.691614         0.048721
BFGS:    5 15:14:17      -16.692058         0.002997
BFGS:    6 15:14:17      -16.692060         0.000022
BFGS:    7 15:14:17      -16.692060         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.680147310607395e-10 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([[3.6041286714694336, 6.757448796936862e-34, 8.849803601339137e-33], [-1.1527127382688209e-36, 3.6041286714694336, -1.8677689481738426e-18], [-1.284728509738846e-32, -1.8677689481738402e-18, 3.6041286714694336]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.68014731e-10 -8.68014731e-10 -8.68014731e-10 -2.81243360e-25
 -7.90748977e-35 -1.05456351e-50]
energy per atom =  -4.173014913657989
===============================================
==== 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 15:14:18      -16.691913         0.029169
BFGS:    1 15:14:18      -16.691947         0.025542
BFGS:    2 15:14:18      -16.692060         0.000106
BFGS:    3 15:14:18      -16.692060         0.000000
BFGS:    4 15:14:18      -16.692060         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.001036849844631e-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([[3.604128672527229, -6.685496155838483e-33, 8.343327328214065e-33], [-4.364991457893584e-34, 3.604128672527229, -5.843800015113637e-19], [-7.5255174318593626e-34, -5.843800015113536e-19, 3.604128672527229]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.00103685e-13 -5.00103685e-13 -5.00103685e-13  4.93609769e-29
  6.72136630e-34  4.19616851e-50]
energy per atom =  -4.173014913657988
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0