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_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000
==== 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 13:04:36 -524.147881 0.243416
BFGS: 1 13:04:36 -524.178882 0.230479
BFGS: 2 13:04:36 -524.411624 0.052244
BFGS: 3 13:04:36 -524.417557 0.058721
BFGS: 4 13:04:36 -524.422914 0.056363
BFGS: 5 13:04:36 -524.430604 0.052141
BFGS: 6 13:04:36 -524.434939 0.054177
BFGS: 7 13:04:37 -524.436141 0.051690
BFGS: 8 13:04:37 -524.436398 0.049645
BFGS: 9 13:04:37 -524.436612 0.048100
BFGS: 10 13:04:37 -524.437237 0.044722
BFGS: 11 13:04:37 -524.438680 0.038714
BFGS: 12 13:04:37 -524.442013 0.027418
BFGS: 13 13:04:38 -524.446012 0.027465
BFGS: 14 13:04:38 -524.450158 0.026353
BFGS: 15 13:04:38 -524.454096 0.021584
BFGS: 16 13:04:38 -524.457240 0.013676
BFGS: 17 13:04:39 -524.458716 0.003485
BFGS: 18 13:04:39 -524.458790 0.001165
BFGS: 19 13:04:39 -524.458799 0.000228
BFGS: 20 13:04:39 -524.458799 0.000024
BFGS: 21 13:04:40 -524.458799 0.000003
BFGS: 22 13:04:40 -524.458799 0.000000
BFGS: 23 13:04:40 -524.458799 0.000000
Minimization converged after 23 steps.
Maximum force component: 5.185841717485785e-09 eV/Angstrom
Maximum stress component: 1.2111573994337118e-10 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 = [[3.30745305e-01 3.30745305e-01 3.30745305e-01]
[6.69254695e-01 1.69254695e-01 8.30745305e-01]
[1.69254695e-01 8.30745305e-01 6.69254695e-01]
[8.30745305e-01 6.69254695e-01 1.69254695e-01]
[8.07453045e-02 5.80745305e-01 4.19254695e-01]
[9.19254695e-01 9.19254695e-01 9.19254695e-01]
[5.80745305e-01 4.19254695e-01 8.07453045e-02]
[4.19254695e-01 8.07453045e-02 5.80745305e-01]
[5.80745305e-01 8.07453045e-02 4.19254695e-01]
[8.07453045e-02 4.19254695e-01 5.80745305e-01]
[4.19254695e-01 5.80745305e-01 8.07453045e-02]
[1.69254695e-01 6.69254695e-01 8.30745305e-01]
[6.69254695e-01 8.30745305e-01 1.69254695e-01]
[8.30745305e-01 1.69254695e-01 6.69254695e-01]
[3.30745305e-01 8.30745305e-01 8.30745305e-01]
[6.69254695e-01 6.69254695e-01 3.30745305e-01]
[1.69254695e-01 3.30745305e-01 1.69254695e-01]
[8.07453045e-02 8.07453045e-02 9.19254695e-01]
[9.19254695e-01 4.19254695e-01 4.19254695e-01]
[5.80745305e-01 9.19254695e-01 5.80745305e-01]
[5.80745305e-01 5.80745305e-01 9.19254695e-01]
[8.07453045e-02 9.19254695e-01 8.07453045e-02]
[1.69254695e-01 1.69254695e-01 3.30745305e-01]
[6.69254695e-01 3.30745305e-01 6.69254695e-01]
[8.30745305e-01 3.30745305e-01 8.30745305e-01]
[3.30745305e-01 6.69254695e-01 6.69254695e-01]
[4.19254695e-01 9.19254695e-01 4.19254695e-01]
[9.19254695e-01 8.07453045e-02 8.07453045e-02]
[9.19254695e-01 5.80745305e-01 5.80745305e-01]
[3.30745305e-01 1.69254695e-01 1.69254695e-01]
[8.30745305e-01 8.30745305e-01 3.30745305e-01]
[4.19254695e-01 4.19254695e-01 9.19254695e-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]
[3.14369543e-01 2.16512705e-16 2.16512705e-16]
[6.85630457e-01 5.00000000e-01 5.00000000e-01]
[1.85630457e-01 5.00000000e-01 2.16512705e-16]
[8.14369543e-01 2.16512705e-16 5.00000000e-01]
[2.16512705e-16 3.14369543e-01 2.16512705e-16]
[5.00000000e-01 6.85630457e-01 5.00000000e-01]
[2.16512705e-16 1.85630457e-01 5.00000000e-01]
[5.00000000e-01 8.14369543e-01 2.16512705e-16]
[2.16512705e-16 2.16512705e-16 3.14369543e-01]
[5.00000000e-01 5.00000000e-01 6.85630457e-01]
[5.00000000e-01 2.16512705e-16 1.85630457e-01]
[2.16512705e-16 5.00000000e-01 8.14369543e-01]
[7.50000000e-01 5.64369543e-01 7.50000000e-01]
[2.50000000e-01 9.35630457e-01 2.50000000e-01]
[2.50000000e-01 4.35630457e-01 7.50000000e-01]
[7.50000000e-01 6.43695432e-02 2.50000000e-01]
[6.43695432e-02 2.50000000e-01 7.50000000e-01]
[4.35630457e-01 7.50000000e-01 2.50000000e-01]
[9.35630457e-01 2.50000000e-01 2.50000000e-01]
[5.64369543e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 4.35630457e-01]
[2.50000000e-01 7.50000000e-01 6.43695432e-02]
[7.50000000e-01 7.50000000e-01 5.64369543e-01]
[2.50000000e-01 2.50000000e-01 9.35630457e-01]
[6.43695432e-02 7.50000000e-01 2.50000000e-01]
[4.35630457e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 6.43695432e-02 7.50000000e-01]
[7.50000000e-01 4.35630457e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 6.43695432e-02]
[2.50000000e-01 7.50000000e-01 4.35630457e-01]
[2.16512705e-16 8.14369543e-01 5.00000000e-01]
[5.00000000e-01 1.85630457e-01 2.16512705e-16]
[1.85630457e-01 2.16512705e-16 5.00000000e-01]
[8.14369543e-01 5.00000000e-01 2.16512705e-16]
[5.00000000e-01 2.16512705e-16 8.14369543e-01]
[2.16512705e-16 5.00000000e-01 1.85630457e-01]
[3.14369543e-01 5.00000000e-01 5.00000000e-01]
[6.85630457e-01 2.16512705e-16 2.16512705e-16]
[2.16512705e-16 6.85630457e-01 2.16512705e-16]
[5.00000000e-01 3.14369543e-01 5.00000000e-01]
[9.35630457e-01 7.50000000e-01 7.50000000e-01]
[5.64369543e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 9.35630457e-01]
[2.50000000e-01 2.50000000e-01 5.64369543e-01]
[2.50000000e-01 5.64369543e-01 2.50000000e-01]
[7.50000000e-01 9.35630457e-01 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 3.14369543e-01]
[2.16512705e-16 2.16512705e-16 6.85630457e-01]]
cellpar = Cell([[12.266968395673695, 1.8308172466421275e-32, 6.557242687757987e-33], [-9.451829596164508e-33, 12.266968395673695, 3.0757274823637925e-18], [-2.9377840070251944e-32, 3.0757274823638456e-18, 12.266968395673695]])
forces = [[ 2.37216252e-10 2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 -2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 -2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 2.37216252e-10 -2.37216252e-10]
[-2.37216252e-10 -2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 -2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 2.37216252e-10 2.37216252e-10]
[ 2.37216252e-10 2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 -2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 -2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 -2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 -2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 2.37216252e-10 -2.37216252e-10]
[-2.37216252e-10 -2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 -2.37216252e-10 2.37216252e-10]
[ 2.37216252e-10 2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 -2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 -2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 2.37216252e-10 2.37216252e-10]
[ 2.37216252e-10 -2.37216252e-10 -2.37216252e-10]
[-2.37216252e-10 -2.37216252e-10 -2.37216252e-10]
[-2.37216252e-10 2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 2.37216252e-10 2.37216252e-10]
[ 2.37216252e-10 -2.37216252e-10 -2.37216252e-10]
[ 2.37216252e-10 2.37216252e-10 2.37216252e-10]
[-2.37216252e-10 -2.37216252e-10 -2.37216252e-10]
[ 1.26001716e-32 -1.00801373e-31 8.82012012e-32]
[ 9.45012870e-32 -3.78005148e-32 -1.00801373e-31]
[-1.63802231e-31 1.36140917e-31 7.56010296e-32]
[-7.56010296e-32 -8.82012012e-32 2.01602746e-31]
[ 1.19701630e-31 6.30008580e-33 1.26001716e-32]
[-1.63802231e-31 -3.78005148e-32 -8.19011154e-32]
[-3.15004290e-32 -1.26001716e-32 -6.55208923e-31]
[ 3.78005148e-32 -3.15004290e-32 1.03951416e-31]
[ 2.07902831e-31 1.44901973e-31 -3.30754505e-32]
[-6.89714630e-64 -2.52003432e-32 2.96104033e-31]
[ 1.44901973e-31 -3.78005148e-32 -5.04006864e-32]
[ 1.26001716e-31 1.26001716e-32 -1.00801373e-31]
[-8.19011154e-32 -8.82012012e-32 1.26001716e-31]
[-1.13401544e-31 -7.56010296e-32 -8.82012012e-32]
[ 2.52003432e-32 2.72478711e-31 -3.21304376e-31]
[ 6.30008580e-33 -2.52003432e-32 1.38601888e-31]
[-5.18584172e-09 1.26001716e-31 -2.39403261e-31]
[ 5.18584172e-09 -5.98508151e-32 7.71760511e-32]
[ 5.18584172e-09 7.56010296e-32 -1.26001716e-32]
[-5.18584172e-09 1.26001716e-32 1.57502145e-32]
[ 5.98508151e-32 -5.18584172e-09 -1.30000068e-27]
[-8.82012012e-32 5.18584172e-09 1.30015818e-27]
[ 2.83503861e-32 5.18584172e-09 1.30049524e-27]
[-1.00801373e-31 -5.18584172e-09 -1.30058659e-27]
[-2.67753646e-32 -1.30020229e-27 -5.18584172e-09]
[-1.89002574e-31 1.30031569e-27 5.18584172e-09]
[-1.24194360e-41 1.30013928e-27 5.18584172e-09]
[ 6.30008580e-32 -1.30018969e-27 -5.18584172e-09]
[ 3.99574619e-42 -5.18584172e-09 -1.30000777e-27]
[-6.61509009e-32 5.18584172e-09 1.30027789e-27]
[-3.78005148e-32 5.18584172e-09 1.30022749e-27]
[ 5.04006864e-32 -5.18584172e-09 -1.30038499e-27]
[-5.18584172e-09 2.52003432e-32 5.35507293e-32]
[ 5.18584172e-09 6.30008581e-33 4.41006006e-32]
[ 5.18584172e-09 1.51202059e-31 8.82012012e-32]
[-5.18584172e-09 -1.57502145e-32 1.22851673e-31]
[ 2.26803089e-31 1.30029679e-27 5.18584172e-09]
[ 3.46504719e-32 -1.30019441e-27 -5.18584172e-09]
[ 1.89002574e-32 -1.30024560e-27 -5.18584172e-09]
[ 1.76402402e-31 1.30027159e-27 5.18584172e-09]
[-5.18584172e-09 -1.85852531e-31 3.15004290e-32]
[ 5.18584172e-09 5.04006864e-32 4.09505577e-32]
[-6.93009438e-32 -5.18584172e-09 -1.30024639e-27]
[-1.00801373e-31 5.18584172e-09 1.29998178e-27]
[ 1.29939270e-31 -1.30020859e-27 -5.18584172e-09]
[-8.50511583e-32 1.30010148e-27 5.18584172e-09]
[-3.78005148e-32 -5.18584172e-09 -1.30020229e-27]
[-5.98508151e-32 5.18584172e-09 1.30016448e-27]
[ 5.18584172e-09 -1.00801373e-31 8.82012012e-32]
[-5.18584172e-09 1.57502145e-32 -1.10251502e-31]
[-1.00801373e-31 -1.30029679e-27 -5.18584172e-09]
[-1.46919970e-31 1.30019599e-27 5.18584172e-09]
[-5.18584172e-09 -5.04006864e-32 1.89002574e-31]
[ 5.18584172e-09 1.89002574e-32 -1.07101459e-31]
[-5.04006864e-32 5.18584172e-09 1.30013298e-27]
[ 6.61509009e-32 -5.18584172e-09 -1.30044641e-27]
[ 5.18584172e-09 -1.89002574e-32 -1.51989570e-31]
[-5.18584172e-09 1.89002574e-32 1.07101459e-31]
[-1.32301802e-31 1.30020859e-27 5.18584172e-09]
[ 1.22851673e-31 -1.30011408e-27 -5.18584172e-09]
[ 3.15004290e-32 -5.18584172e-09 -1.30023379e-27]
[-3.15004290e-32 5.18584172e-09 1.30031096e-27]
[ 7.87510725e-32 -1.30021804e-27 -5.18584172e-09]
[ 1.26001716e-32 1.30015818e-27 5.18584172e-09]]
stress = [ 1.21115740e-10 1.21115740e-10 1.21115740e-10 4.97648163e-26
-6.82597543e-36 -2.55773919e-51]
energy per atom = -5.463112494222382
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0