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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 16:57:22 -17.074805 1.6986
BFGS: 1 16:57:22 -17.189489 1.4552
BFGS: 2 16:57:22 -17.373676 1.0146
BFGS: 3 16:57:22 -17.497567 0.6487
BFGS: 4 16:57:22 -17.572356 0.3540
BFGS: 5 16:57:22 -17.599915 0.0240
BFGS: 6 16:57:22 -17.599990 0.0082
BFGS: 7 16:57:22 -17.600000 0.0001
BFGS: 8 16:57:22 -17.600000 0.0000
BFGS: 9 16:57:22 -17.600000 0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.53422204382953e-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 8.65586478e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 4.32793239e-34]]
cellpar = Cell([[3.5600000561606, 4.0878386561889067e-33, -2.533167816711889e-33], [3.6393165523802746e-33, 3.5600000561606, -1.4106256202593714e-17], [8.126827555519174e-34, -1.4106256202593714e-17, 3.5600000561606]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 5.53422204e-12 5.53422204e-12 5.53422204e-12 3.53328295e-28
-6.75335123e-61 -5.60280187e-61]
energy per atom = -4.399999930392269
===============================================
==== 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 16:57:23 -17.220702 2.5241
BFGS: 1 16:57:23 -17.435126 1.4694
BFGS: 2 16:57:23 -17.572620 0.4677
BFGS: 3 16:57:23 -17.594915 0.1823
BFGS: 4 16:57:23 -17.599750 0.0381
BFGS: 5 16:57:23 -17.599997 0.0040
BFGS: 6 16:57:23 -17.600000 0.0001
BFGS: 7 16:57:23 -17.600000 0.0000
BFGS: 8 16:57:23 -17.600000 0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.3615390442749246e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
[0.0000000e+00 5.0000000e-01 5.0000000e-01]
[5.0000000e-01 1.0819831e-34 5.0000000e-01]
[5.0000000e-01 5.0000000e-01 0.0000000e+00]]
cellpar = Cell([[3.560000056151742, -4.717672969831228e-33, 3.602727724029142e-33], [3.4491890363729954e-32, 3.560000056151742, 5.052437509891315e-18], [-3.090545423367821e-33, 5.052437509891313e-18, 3.560000056151742]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-2.36153904e-12 -2.36153904e-12 -2.36153904e-12 2.82825890e-29
1.44502589e-60 -3.44749504e-60]
energy per atom = -4.399999930392225
===============================================
==== 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 16:57:25 -17.576488 0.3154
BFGS: 1 16:57:25 -17.580585 0.2904
BFGS: 2 16:57:25 -17.598883 0.0856
BFGS: 3 16:57:25 -17.599913 0.0228
BFGS: 4 16:57:25 -17.599999 0.0013
BFGS: 5 16:57:25 -17.600000 0.0000
BFGS: 6 16:57:25 -17.600000 0.0000
BFGS: 7 16:57:25 -17.600000 0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.7194522862069225e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[2.17455401e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.08198310e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.5600000561544225, 2.009975891329864e-33, 1.5707809288417006e-32], [4.9793472175014e-37, 3.5600000561544225, 2.1860182639060567e-18], [-1.8109711157465526e-32, 2.1860182639060894e-18, 3.5600000561544225]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 2.71945229e-14 2.71945229e-14 2.71945229e-14 -3.58023536e-30
3.16591491e-36 -1.68782554e-52]
energy per atom = -4.399999930392239
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0