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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 15:18:39      -37.836100         6.381458
BFGS:    1 15:18:39      -38.679019         4.773230
BFGS:    2 15:18:39      -39.243825         2.683125
BFGS:    3 15:18:39      -39.439809         0.203575
BFGS:    4 15:18:39      -39.440738         0.027146
BFGS:    5 15:18:39      -39.440756         0.000229
BFGS:    6 15:18:39      -39.440756         0.000000
BFGS:    7 15:18:39      -39.440756         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.0242342503324724e-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([[3.630687037454752, -1.415201640795736e-34, -1.834591358492806e-35], [-2.209557677604603e-34, 3.630687037454752, 5.904288431483957e-24], [-4.141270770436485e-34, 5.904288432120209e-24, 3.630687037454752]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.02423425e-13  2.02423425e-13  2.02423425e-13 -8.21820772e-29
 -1.94805670e-35  2.63043751e-51]
energy per atom =  -9.860188885172636
===============================================
==== 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 15:18:40      -34.212019        19.723390
BFGS:    1 15:18:40      -36.661476        13.182083
BFGS:    2 15:18:40      -38.233201         7.973875
BFGS:    3 15:18:40      -39.107644         3.847345
BFGS:    4 15:18:40      -39.424160         0.794142
BFGS:    5 15:18:40      -39.440438         0.107695
BFGS:    6 15:18:40      -39.440755         0.003702
BFGS:    7 15:18:40      -39.440756         0.000018
BFGS:    8 15:18:40      -39.440756         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.7090075406842285e-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([[3.630687037405903, 4.277902576594915e-33, -1.5513573391111763e-33], [2.92284940074145e-33, 3.630687037405903, 2.012367314201556e-18], [1.4259808129560912e-33, 2.01236731420155e-18, 3.630687037405903]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.70900754e-10 -2.70900754e-10 -2.70900754e-10 -1.00912167e-27
  1.55844536e-34  2.46425775e-52]
energy per atom =  -9.860188885172551
===============================================
==== 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 15:18:42      -39.339012         2.123659
BFGS:    1 15:18:42      -39.440185         0.150790
BFGS:    2 15:18:42      -39.440752         0.012320
BFGS:    3 15:18:42      -39.440756         0.000081
BFGS:    4 15:18:42      -39.440756         0.000000
BFGS:    5 15:18:42      -39.440756         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.128541286342642e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [9.42284144e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 8.28841899e-37]]
cellpar =  Cell([[3.630687037454714, 3.211973483756936e-32, -7.950365541727475e-33], [5.0917946186582754e-33, 3.630687037454714, 4.1287450449249294e-20], [-7.446847837238889e-34, 4.1287450449241705e-20, 3.630687037454714]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.12854129e-15 -9.12854129e-15 -9.12854129e-15 -2.65384202e-31
  2.17413827e-63 -4.84280238e-66]
energy per atom =  -9.8601888851726
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0