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 13:04:38 -520.556245 0.214709
BFGS: 1 13:04:38 -520.561448 0.214100
BFGS: 2 13:04:38 -520.610981 0.205692
BFGS: 3 13:04:38 -520.617670 0.201677
BFGS: 4 13:04:38 -520.622830 0.196786
BFGS: 5 13:04:38 -520.638776 0.179504
BFGS: 6 13:04:38 -520.655521 0.159924
BFGS: 7 13:04:39 -520.673159 0.138559
BFGS: 8 13:04:39 -520.690658 0.116059
BFGS: 9 13:04:39 -520.706910 0.093045
BFGS: 10 13:04:39 -520.721354 0.071644
BFGS: 11 13:04:39 -520.734140 0.084719
BFGS: 12 13:04:39 -520.746004 0.091181
BFGS: 13 13:04:40 -520.757769 0.089056
BFGS: 14 13:04:40 -520.769801 0.075894
BFGS: 15 13:04:40 -520.781339 0.046161
BFGS: 16 13:04:41 -520.786641 0.017666
BFGS: 17 13:04:41 -520.788345 0.008950
BFGS: 18 13:04:41 -520.788673 0.001972
BFGS: 19 13:04:42 -520.788694 0.000671
BFGS: 20 13:04:42 -520.788696 0.000266
BFGS: 21 13:04:42 -520.788696 0.000038
BFGS: 22 13:04:42 -520.788696 0.000008
BFGS: 23 13:04:42 -520.788696 0.000000
BFGS: 24 13:04:42 -520.788696 0.000000
BFGS: 25 13:04:42 -520.788696 0.000000
Minimization converged after 25 steps.
Maximum force component: 2.2674867843215593e-10 eV/Angstrom
Maximum stress component: 1.2175559557323478e-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([[12.389110288000957, -8.97981545962192e-33, 6.9358006843444e-33], [-8.463601247033276e-33, 12.389110288000957, 7.330892546292753e-19], [2.475881001233667e-33, 7.330892546292784e-19, 12.389110288000957]])
forces = [[-2.26748678e-10 -2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 -2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 -2.26748678e-10 2.26748678e-10]
[ 2.26748678e-10 2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 -2.26748678e-10 -2.26748678e-10]
[-2.26748678e-10 -2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 -2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 -2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 -2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 -2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 -2.26748678e-10 2.26748678e-10]
[ 2.26748678e-10 2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 2.26748678e-10 -2.26748678e-10]
[-2.26748678e-10 -2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 -2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 -2.26748678e-10 -2.26748678e-10]
[-2.26748678e-10 2.26748678e-10 2.26748678e-10]
[ 2.26748678e-10 2.26748678e-10 2.26748678e-10]
[ 2.26748678e-10 -2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 -2.26748678e-10 -2.26748678e-10]
[-2.26748678e-10 2.26748678e-10 2.26748678e-10]
[-2.26748678e-10 -2.26748678e-10 -2.26748678e-10]
[ 2.26748678e-10 2.26748678e-10 2.26748678e-10]
[ 7.63537872e-32 -1.90884468e-32 -2.09972915e-31]
[ 4.51362231e-32 8.27166028e-32 -1.01805050e-31]
[-5.09025248e-32 1.90884468e-32 3.81768936e-32]
[-5.09025248e-32 -2.54512624e-32 -1.50600378e-51]
[ 1.01805050e-31 1.65433206e-31 5.09025248e-32]
[-5.72653404e-32 1.59070390e-32 9.41252365e-52]
[-7.63537872e-32 1.35540341e-50 2.29061361e-31]
[ 7.63537872e-32 -4.45397092e-32 -1.27256312e-31]
[ 6.36281560e-32 1.90884468e-31 3.81768936e-32]
[ 3.81768936e-32 -4.45397092e-32 -4.45397092e-32]
[-2.54512624e-32 1.39981943e-31 -7.63537872e-32]
[ 4.10401606e-31 -5.09025248e-32 -5.09025248e-32]
[ 2.54512624e-32 -1.27256312e-32 -1.27256312e-31]
[-1.78158837e-31 2.03610099e-31 -9.54422340e-32]
[ 1.78158837e-31 1.01805050e-31 -4.29490053e-32]
[ 1.01805050e-31 -6.36281560e-32 -6.36281560e-32]
[ 1.48446690e-12 -2.79963886e-31 -2.86326702e-31]
[-1.48446690e-12 1.14530681e-31 1.01805050e-31]
[-1.48446690e-12 -1.39981943e-31 -3.37229227e-31]
[ 1.48446690e-12 8.90794184e-32 -4.83573985e-31]
[-8.90794184e-32 1.48446690e-12 -3.94173384e-32]
[-1.00214346e-31 -1.48446690e-12 -6.23877111e-32]
[ 1.01805050e-31 -1.48446690e-12 -6.92306455e-31]
[ 3.24503595e-31 1.48446690e-12 3.74165675e-31]
[ 3.05415149e-31 -1.39660760e-32 1.48446690e-12]
[-8.90794184e-32 -3.05736331e-32 -1.48446690e-12]
[-1.27256312e-31 3.06655593e-31 -1.48446690e-12]
[ 8.90794184e-32 -2.33483214e-31 1.48446690e-12]
[ 5.09025248e-32 1.48446690e-12 -4.46637537e-31]
[ 1.01805050e-31 -1.48446690e-12 2.93929962e-31]
[ 2.75589451e-31 -1.48446690e-12 2.66917072e-32]
[-5.09025248e-32 1.48446690e-12 3.04174704e-31]
[ 1.48446690e-12 -1.07596944e-45 -8.90794184e-32]
[-1.48446690e-12 -4.45397092e-32 -5.09025248e-32]
[-1.48446690e-12 -2.54512624e-31 2.16335730e-31]
[ 1.48446690e-12 -1.39981943e-31 -2.16335730e-31]
[-1.65433206e-31 1.39660760e-32 -1.48446690e-12]
[ 4.11992310e-31 2.83495553e-31 1.48446690e-12]
[ 1.78158837e-31 1.89644023e-31 1.48446690e-12]
[-3.05415149e-31 6.48686008e-32 -1.48446690e-12]
[ 1.48446690e-12 2.48149808e-31 -7.12635347e-31]
[-1.48446690e-12 1.52707574e-31 4.07220198e-31]
[ 6.36281560e-33 1.48446690e-12 3.12128223e-31]
[-4.07220198e-31 -1.48446690e-12 2.17576175e-31]
[-1.78158837e-31 -2.68478700e-31 1.48446690e-12]
[ 1.48134301e-31 2.27120399e-31 -1.48446690e-12]
[-2.79963886e-31 1.48446690e-12 1.14851863e-32]
[ 1.27256312e-32 -1.48446690e-12 -1.46665941e-32]
[-1.48446690e-12 -2.03610099e-31 2.54512624e-32]
[ 1.48446690e-12 -8.90794184e-32 2.16335730e-31]
[ 4.04038790e-31 -2.30301806e-31 1.48446690e-12]
[-8.90794184e-32 -1.89644023e-31 -1.48446690e-12]
[ 1.48446690e-12 -2.46559104e-31 -3.81768936e-31]
[-1.48446690e-12 1.39981943e-31 -4.32671461e-31]
[ 3.56317673e-31 -1.48446690e-12 -6.02004933e-32]
[ 1.39981943e-31 1.48446690e-12 2.27820917e-31]
[-1.48446690e-12 -2.70419663e-32 -8.31051310e-46]
[ 1.48446690e-12 -7.63537872e-32 3.56317673e-31]
[ 2.54512624e-31 3.54376710e-31 -1.48446690e-12]
[-3.56317673e-31 -2.68478700e-31 1.48446690e-12]
[ 9.54422340e-32 1.48446690e-12 -9.03198632e-32]
[ 3.05415149e-31 -1.48446690e-12 1.24044485e-33]
[ 1.14530681e-31 -1.28496757e-31 1.48446690e-12]
[ 5.09025248e-32 2.43027438e-31 -1.48446690e-12]]
stress = [ 1.21755596e-11 1.21755596e-11 1.21755596e-11 -1.32122205e-27
-2.67681876e-35 8.93664031e-52]
energy per atom = -5.424882252653603
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0