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_SunZhangMendelev_2022_Fe__MO_044341472608_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      -15.113000         1.125874
BFGS:    1 16:19:22      -15.169340         1.202388
BFGS:    2 16:19:22      -15.355117         1.225670
BFGS:    3 16:19:22      -15.521523         0.938134
BFGS:    4 16:19:22      -15.619069         0.300691
BFGS:    5 16:19:22      -15.626076         0.107907
BFGS:    6 16:19:22      -15.627059         0.002594
BFGS:    7 16:19:23      -15.627059         0.000009
BFGS:    8 16:19:23      -15.627059         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.004383651621415e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.47139591e-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([[3.942090058786556, 1.3478100462931235e-32, 3.912704824843243e-33], [1.8648190869586475e-32, 3.942090058786556, -2.9549241602367805e-17], [-1.0067466045530954e-32, -2.95492416023678e-17, 3.942090058786557]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 8.00438365e-11  8.00438365e-11  8.00438365e-11 -1.23023745e-26
 -1.65244167e-35  3.65538217e-51]
energy per atom =  -3.906764856683414
===============================================
==== 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 16:19:25      -15.947016         0.470442
BFGS:    1 16:19:25      -15.955084         0.329217
BFGS:    2 16:19:25      -15.962603         0.011275
BFGS:    3 16:19:25      -15.962612         0.000168
BFGS:    4 16:19:25      -15.962612         0.000000
BFGS:    5 16:19:25      -15.962612         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.775454984941778e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [9.97376671e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.75460360e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.4301372067702647, 2.3963673817219057e-33, -5.620687897402567e-33], [-1.795998577520655e-33, 3.4301372067702647, -7.153116390475745e-20], [-1.537810154696567e-32, -7.153116390474248e-20, 3.4301372067702647]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.77545498e-14 -2.77545498e-14 -2.77545498e-14  2.49928362e-29
  4.20473199e-62  1.50471314e-63]
energy per atom =  -3.9906530008385768
===============================================
==== 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      -15.179786         1.525199
BFGS:    1 16:19:27      -15.286597         1.729016
BFGS:    2 16:19:27      -15.560856         1.837971
BFGS:    3 16:19:27      -15.809694         1.385921
BFGS:    4 16:19:27      -15.950927         0.426610
BFGS:    5 16:19:27      -15.961998         0.099347
BFGS:    6 16:19:27      -15.962612         0.001846
BFGS:    7 16:19:27      -15.962612         0.000004
BFGS:    8 16:19:27      -15.962612         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.17472437252175e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.39370401e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 6.73767781e-34]]
cellpar =  Cell([[3.4301372067616485, -5.9176869112664566e-33, 1.7087704339703864e-32], [-3.827655663903552e-32, 3.4301372067616485, 7.02133201934481e-18], [1.4049914656901816e-33, 7.021332019344803e-18, 3.4301372067616485]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.17472437e-11 -2.17472437e-11 -2.17472437e-11  2.38923010e-27
 -4.36501995e-35  2.95590729e-51]
energy per atom =  -3.990653000838608
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1