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_HepburnAckland_2008_FeC__MO_143977152728_005
==== 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 16:19:28 -15.491211 0.476656
BFGS: 1 16:19:28 -15.500615 0.444101
BFGS: 2 16:19:28 -15.550187 0.221797
BFGS: 3 16:19:28 -15.568979 0.038427
BFGS: 4 16:19:28 -15.569609 0.001219
BFGS: 5 16:19:28 -15.569609 0.000053
BFGS: 6 16:19:28 -15.569609 0.000000
BFGS: 7 16:19:28 -15.569609 0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1395517719157482e-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 2.10575993e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.658403640400357, 1.836922168043121e-32, -5.5919229572833365e-33], [1.5529340509971063e-32, 3.658403640400357, -6.3424229777657965e-18], [4.193413522523618e-33, -6.342422977765803e-18, 3.658403640400357]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 1.13955177e-11 1.13955177e-11 1.13955177e-11 1.49707081e-28
-9.59325493e-36 -3.71345024e-53]
energy per atom = -3.892402278101655
===============================================
==== 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 16:19:31 -15.151931 1.268338
BFGS: 1 16:19:31 -15.217983 1.161768
BFGS: 2 16:19:31 -15.369872 0.861903
BFGS: 3 16:19:31 -15.476122 0.556183
BFGS: 4 16:19:31 -15.539077 0.292444
BFGS: 5 16:19:31 -15.566593 0.083469
BFGS: 6 16:19:32 -15.569502 0.015065
BFGS: 7 16:19:32 -15.569608 0.001150
BFGS: 8 16:19:32 -15.569609 0.000016
BFGS: 9 16:19:32 -15.569609 0.000000
BFGS: 10 16:19:32 -15.569609 0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.333247213820631e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[3.74058105e-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([[3.6584036403661013, 9.674809828719398e-33, -1.046723812557517e-32], [1.5301877406541313e-32, 3.6584036403661013, -2.0880051617395507e-18], [2.2263037257265115e-32, -2.0880051617395785e-18, 3.6584036403661013]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 6.33324721e-13 6.33324721e-13 6.33324721e-13 8.39915801e-29
-1.53492079e-34 -1.95153959e-51]
energy per atom = -3.8924022781016503
===============================================
==== 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 16:19:34 -15.545861 0.265293
BFGS: 1 16:19:34 -15.548772 0.246704
BFGS: 2 16:19:34 -15.569103 0.034614
BFGS: 3 16:19:34 -15.569594 0.005801
BFGS: 4 16:19:34 -15.569609 0.000199
BFGS: 5 16:19:34 -15.569609 0.000000
BFGS: 6 16:19:34 -15.569609 0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.239044536523365e-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([[3.658403640403524, 4.345039764278442e-36, 1.3197909762587552e-32], [-4.462766664142365e-36, 3.658403640403524, -1.0396905818275616e-18], [1.684664265696005e-32, -1.0396905818275683e-18, 3.658403640403524]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 1.23904454e-11 1.23904454e-11 1.23904454e-11 2.75124947e-27
-1.91865099e-35 -4.26028726e-51]
energy per atom = -3.8924022781016614
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0