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:
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Fe__MO_681088298208_000
==== 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 16:58:03      -16.599391        0.8349
BFGS:    1 16:58:03      -16.627871        0.7575
BFGS:    2 16:58:03      -16.718976        0.4678
BFGS:    3 16:58:03      -16.770542        0.2152
BFGS:    4 16:58:03      -16.782587        0.0324
BFGS:    5 16:58:03      -16.782840        0.0020
BFGS:    6 16:58:03      -16.782841        0.0000
BFGS:    7 16:58:03      -16.782841        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.969220443480389e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
 [3.7714685e-49 5.0000000e-01 5.0000000e-01]
 [5.0000000e-01 0.0000000e+00 5.0000000e-01]
 [5.0000000e-01 5.0000000e-01 0.0000000e+00]]
cellpar =  Cell([[3.6284421627058765, 6.664384347094712e-33, -1.7424558221699477e-32], [1.0493578110516926e-32, 3.6284421627058765, 3.6105260716096894e-19], [-8.314294668985546e-34, 3.610526071609606e-19, 3.628442162705877]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.96922044e-10 -6.96922044e-10 -6.96922044e-10  2.23442677e-25
 -1.21904245e-35  1.90299171e-51]
energy per atom =  -4.195710184506313
===============================================
==== 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 16:58:04      -16.371448        1.4687
BFGS:    1 16:58:05      -16.457711        1.2745
BFGS:    2 16:58:05      -16.617103        0.8618
BFGS:    3 16:58:05      -16.719223        0.5081
BFGS:    4 16:58:05      -16.771852        0.2010
BFGS:    5 16:58:05      -16.782691        0.0227
BFGS:    6 16:58:05      -16.782840        0.0012
BFGS:    7 16:58:05      -16.782841        0.0000
BFGS:    8 16:58:05      -16.782841        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.387970769963561e-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([[3.62844216358126, -1.9985691392834024e-32, -2.127196345815557e-32], [-1.6059153315291754e-32, 3.62844216358126, -9.853379633555065e-18], [-1.538705550808462e-32, -9.853379633555054e-18, 3.62844216358126]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.38797077e-10 -2.38797077e-10 -2.38797077e-10 -3.96231315e-26
 -1.21904245e-36 -1.27411484e-52]
energy per atom =  -4.1957101845062965
===============================================
==== 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 16:58:06      -16.774868        0.1778
BFGS:    1 16:58:06      -16.776163        0.1623
BFGS:    2 16:58:06      -16.782828        0.0070
BFGS:    3 16:58:06      -16.782841        0.0003
BFGS:    4 16:58:06      -16.782841        0.0000
BFGS:    5 16:58:06      -16.782841        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.889267488542967e-12 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([[3.6284421640301203, 2.1273414347816605e-33, 2.860960535542417e-33], [4.7425651159062755e-33, 3.6284421640301203, 6.865177927702282e-21], [-9.676774199868476e-34, 6.865177927705377e-21, 3.6284421640301203]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.88926749e-12 -3.88926749e-12 -3.88926749e-12  1.95925608e-28
 -1.21904245e-36  1.74051564e-53]
energy per atom =  -4.195710184506312
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0