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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_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 16:57:23 -17.087330 1.4688
BFGS: 1 16:57:23 -17.176066 1.3497
BFGS: 2 16:57:23 -17.356222 1.0481
BFGS: 3 16:57:23 -17.489236 0.7212
BFGS: 4 16:57:23 -17.571296 0.3687
BFGS: 5 16:57:23 -17.598572 0.0095
BFGS: 6 16:57:23 -17.598589 0.0004
BFGS: 7 16:57:23 -17.598589 0.0000
BFGS: 8 16:57:23 -17.598589 0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.1931304180814557e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[1.92090485e-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([[3.5620075904893342, -1.0894805331963676e-32, 1.5191146926946302e-33], [8.70716492031249e-33, 3.5620075904893342, -2.215675993603827e-17], [2.7588379020990878e-33, -2.215675993603827e-17, 3.5620075904893342]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-3.19313042e-12 -3.19313042e-12 -3.19313042e-12 -2.77984397e-28
1.72031694e-34 8.69749000e-51]
energy per atom = -4.399647222929184
===============================================
==== 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 16:57:24 -17.324840 1.8593
BFGS: 1 16:57:24 -17.447426 1.2396
BFGS: 2 16:57:24 -17.566843 0.4305
BFGS: 3 16:57:24 -17.590739 0.1897
BFGS: 4 16:57:24 -17.598111 0.0460
BFGS: 5 16:57:24 -17.598588 0.0015
BFGS: 6 16:57:24 -17.598589 0.0000
BFGS: 7 16:57:24 -17.598589 0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.0628808438700425e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
[3.8418097e-49 5.0000000e-01 5.0000000e-01]
[5.0000000e-01 0.0000000e+00 5.0000000e-01]
[5.0000000e-01 5.0000000e-01 0.0000000e+00]]
cellpar = Cell([[3.5620075900546513, -8.89329865209171e-33, 3.252593382821622e-34], [-8.21181515819779e-33, 3.5620075900546513, 1.4247247041525723e-18], [-1.5968835009033995e-34, 1.4247247041525727e-18, 3.5620075900546513]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-3.06288084e-10 -3.06288084e-10 -3.06288084e-10 4.39218352e-28
1.51792672e-35 1.26570687e-53]
energy per atom = -4.399647222929184
===============================================
==== 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 16:57:26 -17.578793 0.3010
BFGS: 1 16:57:26 -17.582489 0.2720
BFGS: 2 16:57:26 -17.598575 0.0082
BFGS: 3 16:57:26 -17.598589 0.0003
BFGS: 4 16:57:26 -17.598589 0.0000
BFGS: 5 16:57:26 -17.598589 0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4902951081307817e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[2.91137141e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.28014305e-38 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.5620075904917767, 7.822032938274001e-33, 4.267347791933044e-33], [1.4421669888295117e-34, 3.5620075904917767, -9.397150324766433e-22], [-9.277209612630012e-33, -9.397150324655773e-22, 3.5620075904917767]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.49029511e-12 -1.49029511e-12 -1.49029511e-12 1.23129989e-28
4.04780457e-35 1.37832918e-51]
energy per atom = -4.39964722292919
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0