element(s):
['Cu', 'Zr']
AFLOW prototype label:
A5B_cF24_216_ae_c
Parameter names:
['a', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.8929', '0.62583382']
model name:
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cu', 'Cu', 'Zr']
representative atom coordinates = [[0. 0. 0. ]
[0.62583382 0.62583382 0.62583382]
[0.25 0.25 0.25 ]]
spacegroup = 216
cell = [[6.8929, 0, 0], [0, 6.8929, 0], [0, 0, 6.8929]]
=========================================
Step Time Energy fmax
BFGS: 0 16:44:07 -95.500847 0.313007
BFGS: 1 16:44:08 -95.506099 0.307911
BFGS: 2 16:44:08 -95.541072 0.245904
BFGS: 3 16:44:09 -95.555727 0.211174
BFGS: 4 16:44:09 -95.576510 0.230681
BFGS: 5 16:44:09 -95.596482 0.182342
BFGS: 6 16:44:10 -95.609362 0.054124
BFGS: 7 16:44:10 -95.610400 0.012997
BFGS: 8 16:44:10 -95.610531 0.000763
BFGS: 9 16:44:11 -95.610531 0.000063
BFGS: 10 16:44:11 -95.610531 0.000002
BFGS: 11 16:44:11 -95.610531 0.000000
BFGS: 12 16:44:12 -95.610531 0.000000
Minimization converged after 12 steps.
Maximum force component: 1.8684292177167658e-10 eV/Angstrom
Maximum stress component: 1.2386340306517926e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[0. 0. 0. ]
[0. 0.5 0.5 ]
[0.5 0. 0.5 ]
[0.5 0.5 0. ]
[0.62625243 0.62625243 0.62625243]
[0.37374757 0.37374757 0.62625243]
[0.37374757 0.62625243 0.37374757]
[0.62625243 0.37374757 0.37374757]
[0.62625243 0.12625243 0.12625243]
[0.37374757 0.87374757 0.12625243]
[0.37374757 0.12625243 0.87374757]
[0.62625243 0.87374757 0.87374757]
[0.12625243 0.62625243 0.12625243]
[0.87374757 0.37374757 0.12625243]
[0.87374757 0.62625243 0.87374757]
[0.12625243 0.37374757 0.87374757]
[0.12625243 0.12625243 0.62625243]
[0.87374757 0.87374757 0.62625243]
[0.87374757 0.12625243 0.37374757]
[0.12625243 0.87374757 0.37374757]
[0.25 0.25 0.25 ]
[0.75 0.75 0.25 ]
[0.75 0.25 0.75 ]
[0.25 0.75 0.75 ]]
cellpar = Cell([[6.827875891884938, -2.5491645307938968e-33, -9.010681147403088e-35], [-6.999076285158279e-33, 6.827875891884938, 9.58956030789745e-18], [-3.400890512988281e-33, 9.589560307897454e-18, 6.827875891884938]])
forces = [[-7.18918965e-66 7.01333901e-33 9.85003805e-51]
[ 7.01333901e-33 7.01333901e-33 1.40266780e-32]
[-3.49326767e-66 9.85003805e-51 7.01333901e-33]
[ 1.05200085e-32 -3.50666950e-33 1.05200085e-32]
[ 1.86842922e-10 1.86842922e-10 1.86842922e-10]
[-1.86842922e-10 -1.86842922e-10 1.86842922e-10]
[-1.86842922e-10 1.86842922e-10 -1.86842922e-10]
[ 1.86842922e-10 -1.86842922e-10 -1.86842922e-10]
[ 1.86842922e-10 1.86842922e-10 1.86842922e-10]
[-1.86842922e-10 -1.86842922e-10 1.86842922e-10]
[-1.86842922e-10 1.86842922e-10 -1.86842922e-10]
[ 1.86842922e-10 -1.86842922e-10 -1.86842922e-10]
[ 1.86842922e-10 1.86842922e-10 1.86842922e-10]
[-1.86842922e-10 -1.86842922e-10 1.86842922e-10]
[-1.86842922e-10 1.86842922e-10 -1.86842922e-10]
[ 1.86842922e-10 -1.86842922e-10 -1.86842922e-10]
[ 1.86842922e-10 1.86842922e-10 1.86842922e-10]
[-1.86842922e-10 -1.86842922e-10 1.86842922e-10]
[-1.86842922e-10 1.86842922e-10 -1.86842922e-10]
[ 1.86842922e-10 -1.86842922e-10 -1.86842922e-10]
[-2.55986874e-31 -1.96373492e-31 1.82346814e-31]
[-1.68320136e-31 1.68320136e-31 -5.61067121e-31]
[-4.20800340e-32 -2.24426848e-31 1.94620157e-31]
[ 2.77026891e-31 1.08487588e-31 -4.60663022e-31]]
stress = [ 1.23863403e-11 1.23863403e-11 1.23863403e-11 1.16958176e-27
-3.30490694e-35 -4.16130241e-51]
energy per atom = -3.9837721393374665
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0