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 16:19:22      -16.599391         0.834854
BFGS:    1 16:19:22      -16.627871         0.757538
BFGS:    2 16:19:22      -16.718976         0.467772
BFGS:    3 16:19:22      -16.770542         0.215174
BFGS:    4 16:19:22      -16.782587         0.032354
BFGS:    5 16:19:22      -16.782840         0.001976
BFGS:    6 16:19:22      -16.782841         0.000017
BFGS:    7 16:19:23      -16.782841         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.969221719768563e-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([[3.6284421627058765, -1.6770764772559072e-32, -1.1427185291654435e-32], [-1.4062213857600347e-33, 3.6284421627058765, 5.724505524547138e-19], [3.851747602333816e-33, 5.724505524547e-19, 3.628442162705877]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.96922172e-10 -6.96922172e-10 -6.96922172e-10 -1.74546744e-26
  1.21904245e-36  2.02435134e-52]
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 16:19:24      -16.371448         1.468711
BFGS:    1 16:19:24      -16.457711         1.274497
BFGS:    2 16:19:24      -16.617103         0.861830
BFGS:    3 16:19:25      -16.719223         0.508062
BFGS:    4 16:19:25      -16.771852         0.200964
BFGS:    5 16:19:25      -16.782691         0.022726
BFGS:    6 16:19:25      -16.782840         0.001207
BFGS:    7 16:19:25      -16.782841         0.000008
BFGS:    8 16:19:25      -16.782841         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.3879707699635614e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
 [1.5085874e-48 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([[3.62844216358126, 1.1252430427458336e-33, -1.8938567931897623e-32], [3.086471113182346e-32, 3.62844216358126, -9.004890274157253e-18], [-7.478117633234126e-33, -9.004890274157255e-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  3.53133214e-26
  1.21904245e-36 -8.08140020e-53]
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 16:19:27      -16.774868         0.177773
BFGS:    1 16:19:27      -16.776163         0.162267
BFGS:    2 16:19:27      -16.782828         0.007023
BFGS:    3 16:19:27      -16.782841         0.000296
BFGS:    4 16:19:27      -16.782841         0.000001
BFGS:    5 16:19:27      -16.782841         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.888883439602273e-12 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 4.14677347e-37 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.628442164030121, 3.9549513639295126e-35, -3.2162370416667426e-34], [-7.068667106349814e-34, 3.628442164030121, 6.860739309804024e-21], [6.355584111520446e-35, 6.860739309803898e-21, 3.628442164030121]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.88888344e-12 -3.88888344e-12 -3.88888344e-12  6.13906046e-28
  3.90093584e-35 -3.33135728e-51]
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