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 15:18:44 -17.074805 1.698601
BFGS: 1 15:18:44 -17.189489 1.455189
BFGS: 2 15:18:44 -17.373676 1.014629
BFGS: 3 15:18:44 -17.497567 0.648675
BFGS: 4 15:18:44 -17.572356 0.354023
BFGS: 5 15:18:44 -17.599915 0.024024
BFGS: 6 15:18:44 -17.599990 0.008193
BFGS: 7 15:18:44 -17.600000 0.000133
BFGS: 8 15:18:45 -17.600000 0.000001
BFGS: 9 15:18:45 -17.600000 0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.534222043829535e-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 4.32793239e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 4.32793239e-34]]
cellpar = Cell([[3.5600000561606, 5.893007518917846e-33, -4.878554481556943e-34], [4.546589980848094e-33, 3.5600000561606, -1.4091130786975073e-17], [-1.2035029977782566e-33, -1.409113078697507e-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 -3.05584840e-28
1.64914213e-60 1.30639501e-60]
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 15:18:46 -17.220702 2.524124
BFGS: 1 15:18:46 -17.435126 1.469392
BFGS: 2 15:18:46 -17.572620 0.467708
BFGS: 3 15:18:46 -17.594915 0.182315
BFGS: 4 15:18:46 -17.599750 0.038081
BFGS: 5 15:18:46 -17.599997 0.004015
BFGS: 6 15:18:46 -17.600000 0.000104
BFGS: 7 15:18:46 -17.600000 0.000000
BFGS: 8 15:18:46 -17.600000 0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.3615390442749254e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[2.40248509e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.08198310e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.08198310e-34]]
cellpar = Cell([[3.560000056151742, -2.4094423400047208e-33, 7.959850764817452e-33], [2.176661531782727e-33, 3.560000056151742, 5.052437509891308e-18], [2.0224516337978784e-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 -5.19280868e-28
-8.70978848e-61 -8.54737202e-62]
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 15:18:48 -17.576488 0.315433
BFGS: 1 15:18:48 -17.580585 0.290429
BFGS: 2 15:18:48 -17.598883 0.085631
BFGS: 3 15:18:48 -17.599913 0.022793
BFGS: 4 15:18:48 -17.599999 0.001265
BFGS: 5 15:18:48 -17.600000 0.000022
BFGS: 6 15:18:48 -17.600000 0.000000
BFGS: 7 15:18:48 -17.600000 0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.7778688072807872e-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 1.08198310e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.40991549e-35]]
cellpar = Cell([[3.560000056154423, 1.0665844832005654e-32, -1.0027956643746773e-33], [8.079309224655274e-33, 3.560000056154423, 2.186018260858003e-18], [1.9266121321383042e-33, 2.1860182608579952e-18, 3.560000056154423]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 2.77786881e-14 2.77786881e-14 2.77786881e-14 1.11455416e-30
-1.77291235e-35 -5.27633774e-52]
energy per atom = -4.399999930392235
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0