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:
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_004
==== 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 15:20:39      -16.262905         1.345804
BFGS:    1 15:20:39      -16.337018         1.222831
BFGS:    2 15:20:39      -16.495344         0.885114
BFGS:    3 15:20:39      -16.597703         0.468945
BFGS:    4 15:20:39      -16.632613         0.015550
BFGS:    5 15:20:39      -16.632648         0.001146
BFGS:    6 15:20:39      -16.632648         0.000003
BFGS:    7 15:20:39      -16.632648         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.338463593587924e-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([[3.6110508992621937, -6.60196321324493e-33, -4.778650084394316e-34], [-8.335259358381606e-33, 3.6110508992621937, -1.280006870418901e-17], [1.1118363613658967e-33, -1.2800068704189013e-17, 3.6110508992621937]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.33846359e-11 -3.33846359e-11 -3.33846359e-11  9.51327053e-28
 -3.15088088e-34  9.70152968e-51]
energy per atom =  -4.158162012393012
===============================================
==== 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 15:20:40      -16.093223         2.083922
BFGS:    1 15:20:40      -16.261119         1.680870
BFGS:    2 15:20:40      -16.466334         1.068242
BFGS:    3 15:20:40      -16.586140         0.547104
BFGS:    4 15:20:40      -16.631771         0.071811
BFGS:    5 15:20:40      -16.632643         0.005350
BFGS:    6 15:20:40      -16.632648         0.000059
BFGS:    7 15:20:40      -16.632648         0.000000
BFGS:    8 15:20:40      -16.632648         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.838535744428778e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [9.47408088e-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([[3.611050899299379, 4.730631693054093e-33, 6.372545747353731e-35], [4.8015769768226754e-33, 3.611050899299379, 1.1592209968074322e-17], [-1.1054840790187718e-34, 1.1592209968074323e-17, 3.611050899299379]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.83853574e-14 -3.83853574e-14 -3.83853574e-14 -2.67388863e-32
 -6.69562187e-34 -3.13942064e-51]
energy per atom =  -4.15816201239301
===============================================
==== 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 15:20:41      -16.630893         0.106403
BFGS:    1 15:20:41      -16.631344         0.091574
BFGS:    2 15:20:41      -16.632648         0.001388
BFGS:    3 15:20:42      -16.632648         0.000019
BFGS:    4 15:20:42      -16.632648         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.249589861889138e-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([[3.61105089893706, -7.933741972043844e-33, 2.4935449365273423e-34], [-1.4806532772640266e-34, 3.61105089893706, 2.8874489708962203e-20], [4.678926693128391e-36, 2.887448970896218e-20, 3.61105089893706]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.24958986e-10 -3.24958986e-10 -3.24958986e-10  4.58900623e-27
 -4.92646643e-61  4.69578594e-60]
energy per atom =  -4.158162012392998
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0