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_1959LowCutoff_Fe__MO_331285495617_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      -15.397349         1.099803
BFGS:    1 15:20:39      -15.446622         0.990007
BFGS:    2 15:20:39      -15.566757         0.601565
BFGS:    3 15:20:39      -15.623834         0.147934
BFGS:    4 15:20:39      -15.627106         0.015453
BFGS:    5 15:20:39      -15.627141         0.000342
BFGS:    6 15:20:39      -15.627141         0.000001
BFGS:    7 15:20:39      -15.627141         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.051271921013542e-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([[3.646125214262466, 8.819637752660298e-33, 1.614733964943018e-33], [1.627878471281824e-33, 3.646125214262466, 1.0948294379427365e-17], [1.6689961348664133e-33, 1.0948294379427362e-17, 3.646125214262466]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.05127192e-12 -3.05127192e-12 -3.05127192e-12  5.07192196e-28
  5.02214690e-34  1.14409547e-50]
energy per atom =  -3.906785308476667
===============================================
==== 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      -14.930704         2.282047
BFGS:    1 15:20:40      -15.131301         1.826245
BFGS:    2 15:20:40      -15.356969         1.195968
BFGS:    3 15:20:40      -15.497932         0.936879
BFGS:    4 15:20:40      -15.598796         0.419294
BFGS:    5 15:20:40      -15.626749         0.047523
BFGS:    6 15:20:40      -15.627140         0.002860
BFGS:    7 15:20:40      -15.627141         0.000021
BFGS:    8 15:20:40      -15.627141         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.468978121828499e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.34573597e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.22570226e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6461252132878434, -6.316429858217964e-33, -1.3648536267463445e-33], [9.358101081084752e-34, 3.6461252132878434, 2.1164099902233808e-17], [4.7060089769198486e-33, 2.1164099902233796e-17, 3.6461252132878434]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.46897812e-10 -8.46897812e-10 -8.46897812e-10 -3.51451274e-26
  7.96782923e-35 -2.40232671e-51]
energy per atom =  -3.9067853084766853
===============================================
==== 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      -15.590433         0.501014
BFGS:    1 15:20:42      -15.600372         0.424952
BFGS:    2 15:20:42      -15.627026         0.026865
BFGS:    3 15:20:42      -15.627141         0.001581
BFGS:    4 15:20:42      -15.627141         0.000006
BFGS:    5 15:20:42      -15.627141         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2923735426238378e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.75317755e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.22570226e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6461252141167244, 1.0743515120837113e-32, -3.0658139533158923e-34], [8.418846249196606e-33, 3.6461252141167244, 7.424401252163773e-18], [7.559715750335529e-34, 7.424401252163775e-18, 3.6461252141167244]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.29237354e-10 -1.29237354e-10 -1.29237354e-10 -1.62449432e-27
  7.72637985e-35  7.14885189e-52]
energy per atom =  -3.9067853084766644
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0