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 15:20:39      -16.425727         1.389709
BFGS:    1 15:20:39      -16.504835         1.265378
BFGS:    2 15:20:39      -16.669009         0.914209
BFGS:    3 15:20:39      -16.776104         0.503137
BFGS:    4 15:20:39      -16.817138         0.030117
BFGS:    5 15:20:39      -16.817269         0.002757
BFGS:    6 15:20:39      -16.817270         0.000012
BFGS:    7 15:20:39      -16.817270         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.758174544472787e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [4.74327758e-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([[3.606302576810127, 2.568594447090807e-32, -7.447645634346057e-34], [7.14116213707188e-34, 3.606302576810127, 7.940160979075977e-18], [1.3942196963775627e-33, 7.940160979075977e-18, 3.606302576810127]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.75817454e-10  3.75817454e-10  3.75817454e-10  8.04843834e-27
 -1.57959185e-34 -2.42033732e-51]
energy per atom =  -4.204317547417127
===============================================
==== 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      -16.306107         2.025197
BFGS:    1 15:20:40      -16.464882         1.638077
BFGS:    2 15:20:40      -16.664164         1.031774
BFGS:    3 15:20:40      -16.778163         0.499074
BFGS:    4 15:20:40      -16.816690         0.058309
BFGS:    5 15:20:40      -16.817267         0.004000
BFGS:    6 15:20:40      -16.817270         0.000036
BFGS:    7 15:20:40      -16.817270         0.000000
BFGS:    8 15:20:40      -16.817270         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.063813139805274e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.79462206e-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, -4.557002444975235e-33, 1.5430392137042333e-32], [-1.3672227497220578e-32, 3.606302576391493, -2.995741858233494e-17], [1.081880349870336e-32, -2.995741858233496e-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  2.24575975e-30
 -1.57959185e-34  1.66551932e-50]
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 15:20:42      -16.816794         0.055130
BFGS:    1 15:20:42      -16.816915         0.047564
BFGS:    2 15:20:42      -16.817270         0.000380
BFGS:    3 15:20:42      -16.817270         0.000003
BFGS:    4 15:20:42      -16.817270         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2723406181945168e-11 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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.04305777e-37]]
cellpar =  Cell([[3.6063025763773324, -2.8496702861973974e-33, -4.5762056330450745e-34], [3.344759461035595e-33, 3.6063025763773324, -3.953007918364036e-21], [-1.8933582227760085e-35, -3.95300791836481e-21, 3.6063025763773324]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.27234062e-11 -1.27234062e-11 -1.27234062e-11  3.83265817e-27
 -2.21142859e-33  3.67356714e-49]
energy per atom =  -4.204317547417128
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0