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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 16:57:22      -15.672492        1.8348
BFGS:    1 16:57:22      -15.814285        1.7561
BFGS:    2 16:57:22      -16.054361        1.4158
BFGS:    3 16:57:22      -16.235985        1.0092
BFGS:    4 16:57:22      -16.359585        0.6491
BFGS:    5 16:57:22      -16.433704        0.3478
BFGS:    6 16:57:22      -16.465401        0.0689
BFGS:    7 16:57:22      -16.466500        0.0107
BFGS:    8 16:57:22      -16.466526        0.0004
BFGS:    9 16:57:22      -16.466526        0.0000
BFGS:   10 16:57:22      -16.466526        0.0000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.7078375044630805e-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 4.40376561e-34]]
cellpar =  Cell([[3.498696548802225, -1.7658367069535878e-32, 1.0798472965558776e-33], [-2.0230448362949946e-33, 3.498696548802225, -1.9422264952716693e-17], [3.662024506972701e-34, -1.9422264952716687e-17, 3.498696548802225]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.70783750e-11 -2.70783750e-11 -2.70783750e-11 -6.61516367e-28
 -2.62226563e-36  4.19207486e-53]
energy per atom =  -4.116631420207764
===============================================
==== 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 16:57:23      -16.435372        0.3834
BFGS:    1 16:57:23      -16.441319        0.3406
BFGS:    2 16:57:23      -16.465903        0.0488
BFGS:    3 16:57:24      -16.466512        0.0072
BFGS:    4 16:57:24      -16.466526        0.0002
BFGS:    5 16:57:24      -16.466526        0.0000
BFGS:    6 16:57:24      -16.466526        0.0000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.767141102576383e-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([[3.4986965488371826, -9.48360771332441e-33, 1.6234045603525353e-34], [-9.510593012060392e-33, 3.4986965488371826, 3.2392857554760865e-18], [9.871152446118387e-36, 3.2392857554760865e-18, 3.4986965488371826]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.76714110e-12 -5.76714110e-12 -5.76714110e-12 -5.66976251e-31
 -5.24453125e-36 -1.47557143e-53]
energy per atom =  -4.116631420207767
===============================================
==== 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 16:57:25      -16.363594        0.6071
BFGS:    1 16:57:25      -16.378726        0.5562
BFGS:    2 16:57:25      -16.441649        0.2896
BFGS:    3 16:57:25      -16.466295        0.0302
BFGS:    4 16:57:25      -16.466521        0.0046
BFGS:    5 16:57:25      -16.466526        0.0001
BFGS:    6 16:57:25      -16.466526        0.0000
BFGS:    7 16:57:25      -16.466526        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.935489261112079e-13 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 1.07513809e-37 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.498696548845833, 1.2921041425778696e-32, 7.668040239593993e-33], [1.3508488147092736e-32, 3.498696548845833, -3.632424581128912e-21], [2.1443187974280767e-34, -3.6324245811326185e-21, 3.498696548845833]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.93548926e-13 -4.93548926e-13 -4.93548926e-13  3.27334813e-29
  4.19562500e-35  1.35111307e-51]
energy per atom =  -4.11663142020777
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0