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_SaLee_2008_FeTi__MO_260546967793_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 15:14:46      -16.600882         1.338713
BFGS:    1 15:14:46      -16.674355         1.221205
BFGS:    2 15:14:46      -16.832286         0.874722
BFGS:    3 15:14:46      -16.933633         0.465440
BFGS:    4 15:14:46      -16.968364         0.014950
BFGS:    5 15:14:46      -16.968397         0.001162
BFGS:    6 15:14:46      -16.968397         0.000003
BFGS:    7 15:14:46      -16.968397         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.685689731931778e-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([[3.6110985400131534, -2.0571443366032206e-33, -5.442956013480608e-35], [-1.2609140383047318e-35, 3.6110985400131534, -7.105422917992866e-20], [4.2361480232033475e-35, -7.105422917992783e-20, 3.6110985400131534]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.68568973e-11 -3.68568973e-11 -3.68568973e-11 -1.92486184e-29
 -7.87699436e-35  1.36748618e-53]
energy per atom =  -4.242099209504843
===============================================
==== 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 15:14:47      -16.418990         2.126871
BFGS:    1 15:14:47      -16.593475         1.707108
BFGS:    2 15:14:47      -16.801865         1.085111
BFGS:    3 15:14:47      -16.922899         0.540963
BFGS:    4 15:14:47      -16.967580         0.069154
BFGS:    5 15:14:47      -16.968392         0.005351
BFGS:    6 15:14:47      -16.968397         0.000059
BFGS:    7 15:14:47      -16.968397         0.000000
BFGS:    8 15:14:47      -16.968397         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.44769592447465e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.78958236e-49 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([[3.611098540054402, -1.1672472654772815e-32, 6.52527134296222e-33], [-1.2601989257119083e-32, 3.611098540054402, 3.2570548936797403e-19], [-9.671336335306797e-33, 3.2570548936798794e-19, 3.611098540054402]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.44769592e-14 -4.44769592e-14 -4.44769592e-14  4.81604530e-31
  1.96924859e-35 -2.06934524e-52]
energy per atom =  -4.242099209504842
===============================================
==== 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 15:14:49      -16.966632         0.106491
BFGS:    1 15:14:49      -16.967085         0.091697
BFGS:    2 15:14:49      -16.968396         0.001466
BFGS:    3 15:14:49      -16.968397         0.000021
BFGS:    4 15:14:49      -16.968397         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.043906915812062e-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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.30209058e-38]]
cellpar =  Cell([[3.6110985396013318, 2.666000317419178e-34, -3.019123089785568e-36], [6.113178117306505e-35, 3.6110985396013318, 5.955738696445169e-22], [1.435588633111327e-34, 5.955738696443114e-22, 3.6110985396013318]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.04390692e-10 -4.04390692e-10 -4.04390692e-10 -3.77431846e-26
  1.57539887e-34 -4.20278700e-51]
energy per atom =  -4.242099209504841
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0