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 16:57:58      -37.836100        6.3815
BFGS:    1 16:57:58      -38.679019        4.7732
BFGS:    2 16:57:58      -39.243825        2.6831
BFGS:    3 16:57:58      -39.439809        0.2036
BFGS:    4 16:57:58      -39.440738        0.0271
BFGS:    5 16:57:58      -39.440756        0.0002
BFGS:    6 16:57:58      -39.440756        0.0000
BFGS:    7 16:57:58      -39.440756        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.0242342503324716e-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, 8.50879478734843e-34, 6.149092895251067e-34], [-5.569132389109714e-34, 3.630687037454752, 5.551832041448149e-24], [6.534291474994696e-34, 5.551832040599115e-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  1.26129543e-28
 -1.94805670e-35 -2.05159319e-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 16:58:00      -34.212019       19.7234
BFGS:    1 16:58:00      -36.661476       13.1821
BFGS:    2 16:58:00      -38.233201        7.9739
BFGS:    3 16:58:00      -39.107644        3.8473
BFGS:    4 16:58:00      -39.424160        0.7941
BFGS:    5 16:58:00      -39.440438        0.1077
BFGS:    6 16:58:00      -39.440755        0.0037
BFGS:    7 16:58:00      -39.440756        0.0000
BFGS:    8 16:58:00      -39.440756        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.709007540684227e-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, -3.449142283262965e-33, -7.722214593112206e-33], [4.200281055712188e-34, 3.630687037405903, 2.4315976058521087e-18], [1.66587681413225e-33, 2.4315976058520918e-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 -5.95226869e-26
  3.11689072e-34  6.04177768e-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 16:58:01      -39.339012        2.1237
BFGS:    1 16:58:01      -39.440185        0.1508
BFGS:    2 16:58:01      -39.440752        0.0123
BFGS:    3 16:58:01      -39.440756        0.0001
BFGS:    4 16:58:01      -39.440756        0.0000
BFGS:    5 16:58:01      -39.440756        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.12854128634264e-15 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 8.28841899e-37 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.65768380e-36]]
cellpar =  Cell([[3.630687037454714, 4.960243492670434e-33, -1.757935379688905e-33], [-8.487951053653142e-33, 3.630687037454714, 4.128745044924703e-20], [1.1146340579516093e-33, 4.12874504492434e-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  1.14744206e-30
 -3.09433992e-63 -3.30128370e-63]
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