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:
MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003
==== 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 15:14:15       -5.986984         0.471075
BFGS:    1 15:14:15       -5.996076         0.429558
BFGS:    2 15:14:15       -6.036692         0.108218
BFGS:    3 15:14:15       -6.039308         0.005107
BFGS:    4 15:14:15       -6.039313         0.000055
BFGS:    5 15:14:15       -6.039313         0.000000
BFGS:    6 15:14:15       -6.039313         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1854295379189738e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.69804278e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.25283283e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 6.50566566e-36]]
cellpar =  Cell([[3.7004859400823102, -1.134705891177245e-32, 5.633043225966527e-35], [-1.665350185462516e-32, 3.7004859400823102, -1.7305649667928359e-19], [-4.076062450089923e-34, -1.7305649667928284e-19, 3.7004859400823102]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.18542954e-14 -1.18542954e-14 -1.18542954e-14  2.28232833e-32
 -3.32901701e-64 -3.37802753e-63]
energy per atom =  -1.5098283473855616
===============================================
==== 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 15:14:16       -5.226513         1.956453
BFGS:    1 15:14:16       -5.381585         1.743342
BFGS:    2 15:14:16       -5.615292         1.375649
BFGS:    3 15:14:16       -5.795149         1.025341
BFGS:    4 15:14:16       -5.923764         0.692420
BFGS:    5 15:14:16       -6.003744         0.376884
BFGS:    6 15:14:16       -6.037698         0.078733
BFGS:    7 15:14:16       -6.039311         0.002902
BFGS:    8 15:14:16       -6.039313         0.000024
BFGS:    9 15:14:16       -6.039313         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.344297811050389e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.84902139e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.24908781e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 8.32725205e-34]]
cellpar =  Cell([[3.70048593894793, -2.780253105849948e-33, 4.3146143177649335e-33], [2.207650075590967e-33, 3.70048593894793, 1.6647393599448436e-17], [5.6697716437431195e-33, 1.664739359944845e-17, 3.70048593894793]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.34429781e-10 -6.34429781e-10 -6.34429781e-10 -1.50044303e-25
  3.18721706e-58 -3.15432801e-59]
energy per atom =  -1.5098283473855612
===============================================
==== 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 15:14:18       -5.920520         0.733461
BFGS:    1 15:14:18       -5.942414         0.659702
BFGS:    2 15:14:18       -6.015622         0.319699
BFGS:    3 15:14:18       -6.039235         0.018052
BFGS:    4 15:14:18       -6.039313         0.000555
BFGS:    5 15:14:18       -6.039313         0.000001
BFGS:    6 15:14:18       -6.039313         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.7383701122820074e-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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.30113313e-35]]
cellpar =  Cell([[3.700485940073859, 4.205298530942887e-33, 2.646925850573893e-33], [5.821979663354832e-34, 3.700485940073859, -8.180349843200601e-19], [9.356784699987535e-33, -8.180349843200601e-19, 3.700485940073859]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.73837011e-12 -4.73837011e-12 -4.73837011e-12 -2.81893112e-29
 -1.22798871e-45  2.79746434e-61]
energy per atom =  -1.5098283473855612
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0