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_1959MedCutoff_Fe__MO_984358344196_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 16:59:53      -16.262905        1.3458
BFGS:    1 16:59:53      -16.337018        1.2228
BFGS:    2 16:59:53      -16.495344        0.8851
BFGS:    3 16:59:53      -16.597703        0.4689
BFGS:    4 16:59:53      -16.632613        0.0155
BFGS:    5 16:59:53      -16.632648        0.0011
BFGS:    6 16:59:53      -16.632648        0.0000
BFGS:    7 16:59:53      -16.632648        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.3383955940088376e-11 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([[3.611050899262195, -6.779781427683179e-33, -5.348251771427807e-34], [-8.79761665772263e-33, 3.611050899262195, -1.2799555905292323e-17], [1.1569389034400967e-33, -1.279955590529233e-17, 3.611050899262195]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.33839559e-11 -3.33839559e-11 -3.33839559e-11 -4.98637719e-29
  1.26035235e-33 -9.41779858e-51]
energy per atom =  -4.158162012393009
===============================================
==== 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 16:59:54      -16.093223        2.0839
BFGS:    1 16:59:54      -16.261119        1.6809
BFGS:    2 16:59:54      -16.466334        1.0682
BFGS:    3 16:59:54      -16.586140        0.5471
BFGS:    4 16:59:54      -16.631771        0.0718
BFGS:    5 16:59:54      -16.632643        0.0054
BFGS:    6 16:59:54      -16.632648        0.0001
BFGS:    7 16:59:54      -16.632648        0.0000
BFGS:    8 16:59:54      -16.632648        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.009604150752795e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.89481618e-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([[3.6110508992993773, 5.7591861839160755e-33, 1.351911993353716e-34], [6.321723574544416e-33, 3.6110508992993773, 1.159602806056662e-17], [6.146142834444661e-34, 1.1596028060566618e-17, 3.6110508992993773]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.00960415e-14 -4.00960415e-14 -4.00960415e-14  2.04407428e-31
  1.57544044e-34  2.98702214e-52]
energy per atom =  -4.158162012393008
===============================================
==== 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 16:59:56      -16.630893        0.1064
BFGS:    1 16:59:56      -16.631344        0.0916
BFGS:    2 16:59:56      -16.632648        0.0014
BFGS:    3 16:59:56      -16.632648        0.0000
BFGS:    4 16:59:56      -16.632648        0.0000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.249589861889137e-10 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 8.33348967e-37 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.61105089893706, 1.1378761223452119e-33, 1.835028306753341e-33], [-7.253877237797394e-34, 3.61105089893706, 2.809130015092933e-20], [-5.696108748719596e-35, 2.8091300150931615e-20, 3.61105089893706]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.24958986e-10 -3.24958986e-10 -3.24958986e-10  2.55515535e-26
  7.08948198e-34 -1.18395395e-49]
energy per atom =  -4.158162012392998
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0