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 15:20:37 -5.986984 0.471075
BFGS: 1 15:20:37 -5.996076 0.429558
BFGS: 2 15:20:37 -6.036692 0.108218
BFGS: 3 15:20:37 -6.039308 0.005107
BFGS: 4 15:20:37 -6.039313 0.000055
BFGS: 5 15:20:37 -6.039313 0.000000
BFGS: 6 15:20:37 -6.039313 0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1540416683984435e-14 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 3.25283283e-36]]
cellpar = Cell([[3.7004859400823107, 3.3302886185987466e-33, -1.6471159414001147e-32], [1.804812421074189e-33, 3.7004859400823107, -1.711181737631385e-19], [-2.015219308371661e-33, -1.7111817376315806e-19, 3.7004859400823107]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.15404167e-14 -1.15404167e-14 -1.15404167e-14 -9.92701494e-30
-3.75052186e-35 -1.58454523e-50]
energy per atom = -1.5098283473855625
===============================================
==== 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 15:20:38 -5.226513 1.956453
BFGS: 1 15:20:38 -5.381585 1.743342
BFGS: 2 15:20:38 -5.615292 1.375649
BFGS: 3 15:20:38 -5.795149 1.025341
BFGS: 4 15:20:38 -5.923764 0.692420
BFGS: 5 15:20:38 -6.003744 0.376884
BFGS: 6 15:20:38 -6.037698 0.078733
BFGS: 7 15:20:38 -6.039311 0.002902
BFGS: 8 15:20:38 -6.039313 0.000024
BFGS: 9 15:20:38 -6.039313 0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.344294371283864e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.54706417e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 2.60226626e-35]]
cellpar = Cell([[3.700485938947931, 1.96503602468395e-32, 8.968639042783335e-33], [1.2182286566115336e-32, 3.700485938947931, -8.022396217225277e-19], [-4.898893244415654e-33, -8.022396217225262e-19, 3.700485938947931]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-6.34429437e-10 -6.34429437e-10 -6.34429437e-10 6.88179177e-27
1.74647284e-44 -3.76939660e-58]
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 15:20:40 -5.920520 0.733461
BFGS: 1 15:20:40 -5.942414 0.659702
BFGS: 2 15:20:40 -6.015622 0.319699
BFGS: 3 15:20:40 -6.039235 0.018052
BFGS: 4 15:20:40 -6.039313 0.000555
BFGS: 5 15:20:40 -6.039313 0.000001
BFGS: 6 15:20:40 -6.039313 0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.737682158977414e-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([[3.7004859400738597, 1.5406487511805252e-33, 5.473339668896163e-33], [3.8998482770647576e-33, 3.7004859400738597, -1.0928496508729147e-18], [-4.548367198507343e-33, -1.0928496508729031e-18, 3.7004859400738597]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-4.73768216e-12 -4.73768216e-12 -4.73768216e-12 8.36352745e-28
-4.77551166e-46 5.58204522e-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