element(s):
['Cu', 'Zr']
AFLOW prototype label:
AB2_cF96_227_e_cf
Parameter names:
['a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.3066', '0.20977829', '0.80982623']
model name:
EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Cu', 'Zr', 'Zr']
representative atom coordinates = [[0.33477829 0.33477829 0.33477829]
[0.125 0.125 0.125 ]
[0.31517377 0. 0. ]]
spacegroup = 227
cell = [[12.3066, 0, 0], [0, 12.3066, 0], [0, 0, 12.3066]]
=========================================
Step Time Energy fmax
BFGS: 0 17:20:05 -520.556245 0.2147
BFGS: 1 17:20:05 -520.561448 0.2141
BFGS: 2 17:20:05 -520.610981 0.2057
BFGS: 3 17:20:06 -520.617670 0.2017
BFGS: 4 17:20:06 -520.622830 0.1968
BFGS: 5 17:20:06 -520.638776 0.1795
BFGS: 6 17:20:06 -520.655521 0.1599
BFGS: 7 17:20:07 -520.673159 0.1386
BFGS: 8 17:20:08 -520.690658 0.1161
BFGS: 9 17:20:08 -520.706910 0.0930
BFGS: 10 17:20:08 -520.721354 0.0716
BFGS: 11 17:20:09 -520.734140 0.0847
BFGS: 12 17:20:10 -520.746004 0.0912
BFGS: 13 17:20:10 -520.757769 0.0891
BFGS: 14 17:20:10 -520.769801 0.0759
BFGS: 15 17:20:11 -520.781339 0.0462
BFGS: 16 17:20:11 -520.786641 0.0177
BFGS: 17 17:20:11 -520.788345 0.0090
BFGS: 18 17:20:12 -520.788673 0.0020
BFGS: 19 17:20:12 -520.788694 0.0007
BFGS: 20 17:20:12 -520.788696 0.0003
BFGS: 21 17:20:13 -520.788696 0.0000
BFGS: 22 17:20:13 -520.788696 0.0000
BFGS: 23 17:20:13 -520.788696 0.0000
BFGS: 24 17:20:14 -520.788696 0.0000
BFGS: 25 17:20:14 -520.788696 0.0000
Minimization converged after 25 steps.
Maximum force component: 2.267476082522609e-10 eV/Angstrom
Maximum stress component: 1.2174552432807091e-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', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[3.33862926e-01 3.33862926e-01 3.33862926e-01]
[6.66137074e-01 1.66137074e-01 8.33862926e-01]
[1.66137074e-01 8.33862926e-01 6.66137074e-01]
[8.33862926e-01 6.66137074e-01 1.66137074e-01]
[8.38629261e-02 5.83862926e-01 4.16137074e-01]
[9.16137074e-01 9.16137074e-01 9.16137074e-01]
[5.83862926e-01 4.16137074e-01 8.38629261e-02]
[4.16137074e-01 8.38629261e-02 5.83862926e-01]
[5.83862926e-01 8.38629261e-02 4.16137074e-01]
[8.38629261e-02 4.16137074e-01 5.83862926e-01]
[4.16137074e-01 5.83862926e-01 8.38629261e-02]
[1.66137074e-01 6.66137074e-01 8.33862926e-01]
[6.66137074e-01 8.33862926e-01 1.66137074e-01]
[8.33862926e-01 1.66137074e-01 6.66137074e-01]
[3.33862926e-01 8.33862926e-01 8.33862926e-01]
[6.66137074e-01 6.66137074e-01 3.33862926e-01]
[1.66137074e-01 3.33862926e-01 1.66137074e-01]
[8.38629261e-02 8.38629261e-02 9.16137074e-01]
[9.16137074e-01 4.16137074e-01 4.16137074e-01]
[5.83862926e-01 9.16137074e-01 5.83862926e-01]
[5.83862926e-01 5.83862926e-01 9.16137074e-01]
[8.38629261e-02 9.16137074e-01 8.38629261e-02]
[1.66137074e-01 1.66137074e-01 3.33862926e-01]
[6.66137074e-01 3.33862926e-01 6.66137074e-01]
[8.33862926e-01 3.33862926e-01 8.33862926e-01]
[3.33862926e-01 6.66137074e-01 6.66137074e-01]
[4.16137074e-01 9.16137074e-01 4.16137074e-01]
[9.16137074e-01 8.38629261e-02 8.38629261e-02]
[9.16137074e-01 5.83862926e-01 5.83862926e-01]
[3.33862926e-01 1.66137074e-01 1.66137074e-01]
[8.33862926e-01 8.33862926e-01 3.33862926e-01]
[4.16137074e-01 4.16137074e-01 9.16137074e-01]
[1.25000000e-01 1.25000000e-01 1.25000000e-01]
[8.75000000e-01 3.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 8.75000000e-01]
[6.25000000e-01 8.75000000e-01 3.75000000e-01]
[3.75000000e-01 8.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 3.75000000e-01]
[6.25000000e-01 3.75000000e-01 8.75000000e-01]
[1.25000000e-01 6.25000000e-01 6.25000000e-01]
[8.75000000e-01 8.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 3.75000000e-01]
[3.75000000e-01 3.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 8.75000000e-01]
[6.25000000e-01 1.25000000e-01 6.25000000e-01]
[1.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 6.25000000e-01 1.25000000e-01]
[3.14205252e-01 2.16512705e-16 2.16512705e-16]
[6.85794748e-01 5.00000000e-01 5.00000000e-01]
[1.85794748e-01 5.00000000e-01 2.16512705e-16]
[8.14205252e-01 2.16512705e-16 5.00000000e-01]
[2.16512705e-16 3.14205252e-01 2.16512705e-16]
[5.00000000e-01 6.85794748e-01 5.00000000e-01]
[2.16512705e-16 1.85794748e-01 5.00000000e-01]
[5.00000000e-01 8.14205252e-01 2.16512705e-16]
[2.16512705e-16 2.16512705e-16 3.14205252e-01]
[5.00000000e-01 5.00000000e-01 6.85794748e-01]
[5.00000000e-01 2.16512705e-16 1.85794748e-01]
[2.16512705e-16 5.00000000e-01 8.14205252e-01]
[7.50000000e-01 5.64205252e-01 7.50000000e-01]
[2.50000000e-01 9.35794748e-01 2.50000000e-01]
[2.50000000e-01 4.35794748e-01 7.50000000e-01]
[7.50000000e-01 6.42052522e-02 2.50000000e-01]
[6.42052522e-02 2.50000000e-01 7.50000000e-01]
[4.35794748e-01 7.50000000e-01 2.50000000e-01]
[9.35794748e-01 2.50000000e-01 2.50000000e-01]
[5.64205252e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 4.35794748e-01]
[2.50000000e-01 7.50000000e-01 6.42052522e-02]
[7.50000000e-01 7.50000000e-01 5.64205252e-01]
[2.50000000e-01 2.50000000e-01 9.35794748e-01]
[6.42052522e-02 7.50000000e-01 2.50000000e-01]
[4.35794748e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 6.42052522e-02 7.50000000e-01]
[7.50000000e-01 4.35794748e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 6.42052522e-02]
[2.50000000e-01 7.50000000e-01 4.35794748e-01]
[2.16512705e-16 8.14205252e-01 5.00000000e-01]
[5.00000000e-01 1.85794748e-01 2.16512705e-16]
[1.85794748e-01 2.16512705e-16 5.00000000e-01]
[8.14205252e-01 5.00000000e-01 2.16512705e-16]
[5.00000000e-01 2.16512705e-16 8.14205252e-01]
[2.16512705e-16 5.00000000e-01 1.85794748e-01]
[3.14205252e-01 5.00000000e-01 5.00000000e-01]
[6.85794748e-01 2.16512705e-16 2.16512705e-16]
[2.16512705e-16 6.85794748e-01 2.16512705e-16]
[5.00000000e-01 3.14205252e-01 5.00000000e-01]
[9.35794748e-01 7.50000000e-01 7.50000000e-01]
[5.64205252e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 9.35794748e-01]
[2.50000000e-01 2.50000000e-01 5.64205252e-01]
[2.50000000e-01 5.64205252e-01 2.50000000e-01]
[7.50000000e-01 9.35794748e-01 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 3.14205252e-01]
[2.16512705e-16 2.16512705e-16 6.85794748e-01]]
cellpar = Cell([[12.38911028800095, 2.305697345677997e-33, -2.314966912909053e-33], [5.7964827411508496e-33, 12.38911028800095, -1.0241687499584829e-18], [2.73023740097645e-32, -1.0241687499585158e-18, 12.38911028800095]])
forces = [[-2.26747608e-10 -2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 -2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 -2.26747608e-10 2.26747608e-10]
[ 2.26747608e-10 2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 -2.26747608e-10 -2.26747608e-10]
[-2.26747608e-10 -2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 -2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 -2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 -2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 -2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 -2.26747608e-10 2.26747608e-10]
[ 2.26747608e-10 2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 2.26747608e-10 -2.26747608e-10]
[-2.26747608e-10 -2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 -2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 -2.26747608e-10 -2.26747608e-10]
[-2.26747608e-10 2.26747608e-10 2.26747608e-10]
[ 2.26747608e-10 2.26747608e-10 2.26747608e-10]
[ 2.26747608e-10 -2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 -2.26747608e-10 -2.26747608e-10]
[-2.26747608e-10 2.26747608e-10 2.26747608e-10]
[-2.26747608e-10 -2.26747608e-10 -2.26747608e-10]
[ 2.26747608e-10 2.26747608e-10 2.26747608e-10]
[ 7.63537872e-32 1.90884468e-32 2.54512624e-32]
[-6.29918744e-31 -2.29061361e-31 -1.27256312e-32]
[ 5.59927773e-31 -2.03610099e-31 -6.61732822e-31]
[-1.90884468e-31 -4.45397092e-31 3.94494567e-31]
[-3.69043305e-31 3.49954858e-31 -1.01805050e-31]
[ 5.09025248e-31 -2.92689517e-31 2.22698546e-31]
[ 7.63537872e-32 3.81768936e-31 -4.58122723e-31]
[ 1.52707574e-31 1.27256312e-32 3.18140780e-32]
[-2.54512624e-31 5.15388063e-31 -2.03610099e-31]
[-1.52707574e-31 -1.39981943e-31 -1.27256312e-31]
[-2.03610099e-31 -1.01805050e-31 -1.01805050e-31]
[-3.56317673e-31 -3.11777964e-31 -1.59070390e-31]
[-2.54512624e-32 1.27256312e-31 1.39981943e-31]
[-1.27256312e-31 -5.59927773e-31 6.36281560e-31]
[-1.27256312e-31 4.83573985e-31 -5.47202141e-31]
[-1.52707574e-31 -1.27256312e-31 -5.09025248e-32]
[ 1.49368679e-12 -5.09025248e-32 2.41786993e-31]
[-1.49368679e-12 -8.98747703e-32 2.54512624e-31]
[-1.49368679e-12 -3.81768936e-32 -5.09025248e-32]
[ 1.49368679e-12 3.81768936e-32 2.09972915e-31]
[ 1.65433206e-31 1.49368679e-12 -2.80361510e-32]
[ 3.30866411e-31 -1.49368679e-12 2.53916105e-31]
[-3.18140780e-32 -1.49368679e-12 -2.60477816e-32]
[-3.62680489e-31 1.49368679e-12 -2.73004551e-31]
[-6.99909716e-32 -2.06194988e-31 1.49368679e-12]
[ 1.46344759e-31 1.20296977e-31 -1.49368679e-12]
[-8.58980106e-32 4.71245978e-32 -1.49368679e-12]
[-8.27166028e-32 7.37688986e-32 1.49368679e-12]
[ 7.63537872e-32 1.49368679e-12 -6.45229264e-31]
[-8.27166028e-32 -1.49368679e-12 -1.65035582e-32]
[-1.87703060e-31 -1.49368679e-12 1.56883167e-31]
[ 2.35424177e-31 1.49368679e-12 -2.06194988e-31]
[ 1.49368679e-12 -8.90794184e-32 -3.24503595e-31]
[-1.49368679e-12 -6.36281560e-32 5.09025248e-32]
[-1.49368679e-12 -2.67238255e-31 -3.24503595e-31]
[ 1.49368679e-12 -3.18140780e-33 2.06791507e-32]
[-1.01805050e-31 2.16733354e-32 -1.49368679e-12]
[-5.01071728e-32 -5.66688211e-32 1.49368679e-12]
[ 1.27256312e-32 -5.76629637e-33 1.49368679e-12]
[-1.39981943e-31 -5.46804518e-32 -1.49368679e-12]
[ 1.49368679e-12 -2.16335730e-31 3.81768936e-32]
[-1.49368679e-12 5.09025248e-32 1.20893496e-31]
[-2.48149808e-31 1.49368679e-12 -2.24885758e-31]
[ 2.03610099e-31 -1.49368679e-12 -1.56485501e-31]
[ 2.54512624e-32 -2.76185959e-31 1.49368679e-12]
[ 1.69509384e-31 2.41190473e-31 -1.49368679e-12]
[ 1.46344759e-31 1.49368679e-12 -1.48929647e-31]
[-5.09025248e-32 -1.49368679e-12 2.63460328e-31]
[-1.49368679e-12 1.39981943e-31 4.07220198e-31]
[ 1.49368679e-12 -4.45397092e-32 4.45397092e-32]
[-1.14530681e-31 -9.16643069e-32 1.49368679e-12]
[ 2.41786993e-31 4.39431900e-32 -1.49368679e-12]
[ 1.49368679e-12 -6.36281560e-32 -4.26308645e-31]
[-1.49368679e-12 1.90884468e-31 -1.97247284e-31]
[ 2.54512624e-32 -1.49368679e-12 1.80743725e-31]
[ 9.54422340e-33 1.49368679e-12 -2.16733354e-32]
[-1.49368679e-12 2.76782478e-31 1.52707574e-31]
[ 1.49368679e-12 5.09025248e-32 -2.54512624e-32]
[ 1.01805050e-31 -5.46804518e-32 -1.49368679e-12]
[ 4.45397092e-32 -1.87106541e-31 1.49368679e-12]
[ 2.19517138e-31 1.49368679e-12 1.18308608e-31]
[-1.27256312e-32 -1.49368679e-12 2.82548775e-31]
[-7.63537872e-32 2.29657881e-31 1.49368679e-12]
[-1.01805050e-31 1.87106541e-31 -1.49368679e-12]]
stress = [ 1.21745524e-11 1.21745524e-11 1.21745524e-11 -6.03621031e-27
5.35363751e-35 -1.33381595e-50]
energy per atom = -5.42488225265361
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0