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_KimJungLee_2009_FeTiC__SM_531038274471_000
==== 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 16:20:50      -16.600882         1.338713
BFGS:    1 16:20:50      -16.674355         1.221205
BFGS:    2 16:20:50      -16.832286         0.874721
BFGS:    3 16:20:50      -16.933633         0.465440
BFGS:    4 16:20:50      -16.968364         0.014950
BFGS:    5 16:20:50      -16.968397         0.001162
BFGS:    6 16:20:50      -16.968397         0.000003
BFGS:    7 16:20:50      -16.968397         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.685701177546314e-11 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 4.26669042e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.13334521e-34]]
cellpar =  Cell([[3.611098540015225, 7.579717802969419e-33, 4.843862220422032e-34], [7.821803860699547e-33, 3.611098540015225, 1.1112530175653538e-17], [1.2542284879511845e-33, 1.1112530175653538e-17, 3.611098540015225]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.68570118e-11 -3.68570118e-11 -3.68570118e-11 -7.74454932e-28
  5.90774577e-35  3.27615482e-52]
energy per atom =  -4.2420992094754215
===============================================
==== 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 16:20:53      -16.418990         2.126871
BFGS:    1 16:20:53      -16.593475         1.707108
BFGS:    2 16:20:53      -16.801865         1.085110
BFGS:    3 16:20:53      -16.922899         0.540963
BFGS:    4 16:20:53      -16.967580         0.069154
BFGS:    5 16:20:53      -16.968392         0.005351
BFGS:    6 16:20:53      -16.968397         0.000059
BFGS:    7 16:20:53      -16.968397         0.000000
BFGS:    8 16:20:53      -16.968397         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.4477243442745376e-14 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 2.66668151e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.66668151e-35]]
cellpar =  Cell([[3.6110985400564735, 1.8726689440690002e-32, 1.3387292598399395e-34], [1.4474402372698194e-32, 3.6110985400564735, -1.6010981536338411e-18], [2.4472177850499137e-33, -1.6010981536338398e-18, 3.6110985400564735]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.44772434e-14 -4.44772434e-14 -4.44772434e-14 -1.60234161e-30
 -4.92312147e-36 -6.22490577e-54]
energy per atom =  -4.242099209475422
===============================================
==== 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 16:20:56      -16.966632         0.106491
BFGS:    1 16:20:56      -16.967085         0.091697
BFGS:    2 16:20:56      -16.968396         0.001466
BFGS:    3 16:20:56      -16.968397         0.000021
BFGS:    4 16:20:56      -16.968397         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.0439278851589044e-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([[3.611098539603401, -3.412529193813805e-33, 8.084013124498061e-34], [3.9822664307007296e-33, 3.611098539603401, -1.3847046103096492e-20], [2.5230424853876834e-33, -1.3847046103105027e-20, 3.611098539603401]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.04392789e-10 -4.04392789e-10 -4.04392789e-10 -3.33921779e-26
 -1.96924859e-35 -3.17021832e-51]
energy per atom =  -4.242099209475422
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0