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_BelandTammMu_2017_FeNiCr__MO_715003088863_000
==== 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 15:11:40 -15.672492 1.834798
BFGS: 1 15:11:40 -15.814285 1.756060
BFGS: 2 15:11:40 -16.054361 1.415834
BFGS: 3 15:11:40 -16.235985 1.009230
BFGS: 4 15:11:40 -16.359585 0.649100
BFGS: 5 15:11:40 -16.433704 0.347803
BFGS: 6 15:11:40 -16.465401 0.068938
BFGS: 7 15:11:40 -16.466500 0.010675
BFGS: 8 15:11:40 -16.466526 0.000360
BFGS: 9 15:11:40 -16.466526 0.000002
BFGS: 10 15:11:41 -16.466526 0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.6035571822196727e-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 8.80753173e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 4.40376586e-34]]
cellpar = Cell([[3.4986963511076516, 4.77720717631228e-34, -1.3966628910932203e-33], [-1.0656944057681303e-33, 3.4986963511076516, -1.8867474061658835e-17], [-7.223559572521925e-33, -1.886747406165884e-17, 3.4986963511076516]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 2.60355718e-11 2.60355718e-11 2.60355718e-11 -9.36477694e-29
3.67117229e-35 2.64533359e-52]
energy per atom = -4.11663141707078
===============================================
==== 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 15:11:42 -16.435372 0.383412
BFGS: 1 15:11:42 -16.441319 0.340613
BFGS: 2 15:11:42 -16.465905 0.048741
BFGS: 3 15:11:42 -16.466512 0.007170
BFGS: 4 15:11:42 -16.466526 0.000179
BFGS: 5 15:11:42 -16.466526 0.000001
BFGS: 6 15:11:42 -16.466526 0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.385984351212501e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[3.91132980e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.37617683e-35 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.4986963510494786, 2.1145008143757307e-32, -6.190751535430568e-37], [1.640815094999791e-32, 3.4986963510494786, 4.810651336487467e-19], [9.68095175126239e-36, 4.810651336487465e-19, 3.4986963510494786]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-9.38598435e-12 -9.38598435e-12 -9.38598435e-12 9.72101702e-31
-2.56720966e-62 -3.31930085e-60]
energy per atom = -4.1166314170707885
===============================================
==== 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 15:11:43 -16.363594 0.607136
BFGS: 1 15:11:43 -16.378726 0.556235
BFGS: 2 15:11:43 -16.441649 0.289637
BFGS: 3 15:11:44 -16.466295 0.030222
BFGS: 4 15:11:44 -16.466521 0.004552
BFGS: 5 15:11:44 -16.466526 0.000067
BFGS: 6 15:11:44 -16.466526 0.000000
BFGS: 7 15:11:44 -16.466526 0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.100451173813975e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[3.66687169e-50 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([[3.498696351074913, 5.0315253928541474e-33, -4.88765843436807e-34], [-5.277181716504996e-34, 3.498696351074913, -6.3645578249039856e-18], [-2.5735301608021433e-34, -6.364557824903983e-18, 3.498696351074913]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 6.10045117e-12 6.10045117e-12 6.10045117e-12 -3.14597188e-28
1.46846892e-34 -1.09838090e-50]
energy per atom = -4.116631417070781
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0