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_KimJungLee_2009_FeTiC__MO_110119204723_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 16:59:24      -16.600882        1.3387
BFGS:    1 16:59:24      -16.674355        1.2212
BFGS:    2 16:59:24      -16.832286        0.8747
BFGS:    3 16:59:24      -16.933633        0.4654
BFGS:    4 16:59:24      -16.968364        0.0150
BFGS:    5 16:59:24      -16.968397        0.0012
BFGS:    6 16:59:24      -16.968397        0.0000
BFGS:    7 16:59:24      -16.968397        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.6856781945585616e-11 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 4.26669042e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6110985400152296, 2.879303982908841e-32, -2.2232116765152878e-32], [1.51522886905212e-32, 3.6110985400152296, -2.0766841919438986e-17], [1.147830496045729e-34, -2.0766841919439017e-17, 3.6110985400152296]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.68567819e-11 -3.68567819e-11 -3.68567819e-11 -2.43585262e-28
 -1.18154915e-34 -1.19357193e-50]
energy per atom =  -4.24209920947542
===============================================
==== 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 16:59:26      -16.418990        2.1269
BFGS:    1 16:59:26      -16.593475        1.7071
BFGS:    2 16:59:26      -16.801865        1.0851
BFGS:    3 16:59:26      -16.922899        0.5410
BFGS:    4 16:59:26      -16.967580        0.0692
BFGS:    5 16:59:26      -16.968392        0.0054
BFGS:    6 16:59:26      -16.968397        0.0001
BFGS:    7 16:59:26      -16.968397        0.0000
BFGS:    8 16:59:26      -16.968397        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.5105377132433e-14 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([[3.6110985400564766, -3.703347356162366e-33, -9.197276195595973e-35], [-1.8789692633704752e-32, 3.6110985400564775, 9.277304030841759e-18], [1.6292127903905527e-34, 9.277304030841758e-18, 3.6110985400564766]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.51053771e-14 -4.51053771e-14 -4.51053771e-14 -1.33516366e-31
  3.93849718e-35  2.26261167e-52]
energy per atom =  -4.2420992094754215
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:59:27      -16.966632        0.1065
BFGS:    1 16:59:27      -16.967085        0.0917
BFGS:    2 16:59:27      -16.968396        0.0015
BFGS:    3 16:59:27      -16.968397        0.0000
BFGS:    4 16:59:27      -16.968397        0.0000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.0439221133932143e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [9.47395589e-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([[3.6110985396034057, 4.408915625968316e-33, 7.327671210948732e-33], [3.41330905799855e-33, 3.6110985396034057, 2.0380823552955102e-22], [-8.811774919633094e-33, 2.038082355311111e-22, 3.6110985396034057]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.04392211e-10 -4.04392211e-10 -4.04392211e-10 -3.75179780e-27
 -3.93849718e-35 -1.42069405e-51]
energy per atom =  -4.2420992094754215
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0