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_1959HighCutoff_Fe__MO_147603128437_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 16:59:53      -16.425727        1.3897
BFGS:    1 16:59:53      -16.504835        1.2654
BFGS:    2 16:59:53      -16.669009        0.9142
BFGS:    3 16:59:53      -16.776104        0.5031
BFGS:    4 16:59:53      -16.817138        0.0301
BFGS:    5 16:59:53      -16.817269        0.0028
BFGS:    6 16:59:53      -16.817270        0.0000
BFGS:    7 16:59:53      -16.817270        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.7581786218702556e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.42298327e-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([[3.6063025768101276, -1.7463948661792076e-33, 3.778348843389579e-34], [-2.5171756332656053e-33, 3.6063025768101276, 2.918433210726225e-17], [6.148111899869424e-33, 2.9184332107262236e-17, 3.6063025768101276]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.75817862e-10  3.75817862e-10  3.75817862e-10 -5.77102065e-26
 -4.08962130e-58  2.32818527e-59]
energy per atom =  -4.204317547417126
===============================================
==== 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 16:59:54      -16.306107        2.0252
BFGS:    1 16:59:54      -16.464882        1.6381
BFGS:    2 16:59:54      -16.664164        1.0318
BFGS:    3 16:59:54      -16.778163        0.4991
BFGS:    4 16:59:54      -16.816690        0.0583
BFGS:    5 16:59:54      -16.817267        0.0040
BFGS:    6 16:59:54      -16.817270        0.0000
BFGS:    7 16:59:54      -16.817270        0.0000
BFGS:    8 16:59:54      -16.817270        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.0638131398052745e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.69193309e-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([[3.606302576391493, -1.1391118604021432e-33, 7.7653610504269e-33], [-7.975739095170256e-33, 3.606302576391493, -2.995742010718551e-17], [2.0638213580245821e-32, -2.995742010718554e-17, 3.606302576391493]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.06381314e-14 -1.06381314e-14 -1.06381314e-14 -3.03167108e-30
 -4.73877556e-34  5.24919211e-51]
energy per atom =  -4.204317547417099
===============================================
==== 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 16:59:56      -16.816794        0.0551
BFGS:    1 16:59:56      -16.816915        0.0476
BFGS:    2 16:59:56      -16.817270        0.0004
BFGS:    3 16:59:56      -16.817270        0.0000
BFGS:    4 16:59:56      -16.817270        0.0000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2722277928230903e-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([[3.6063025763773333, 1.4809614658941708e-32, -8.880571541565816e-33], [-6.264685517986255e-33, 3.6063025763773333, -3.923748874505162e-21], [-4.399086722868747e-34, -3.923748874508194e-21, 3.6063025763773333]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.27222779e-11 -1.27222779e-11 -1.27222779e-11 -1.40039170e-27
 -3.15918370e-34 -1.37099146e-50]
energy per atom =  -4.20431754741713
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0