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:
MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_001
==== 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 14:08:10 -524.947901 0.659625
BFGS: 1 14:08:10 -525.253636 0.640095
BFGS: 2 14:08:11 -526.531139 0.532662
BFGS: 3 14:08:11 -527.343127 0.413811
BFGS: 4 14:08:11 -527.776908 0.276661
BFGS: 5 14:08:12 -527.921126 0.245463
BFGS: 6 14:08:12 -527.983750 0.225148
BFGS: 7 14:08:12 -528.124894 0.085520
BFGS: 8 14:08:12 -528.149529 0.047241
BFGS: 9 14:08:13 -528.151995 0.042184
BFGS: 10 14:08:13 -528.152083 0.041658
BFGS: 11 14:08:14 -528.152538 0.038833
BFGS: 12 14:08:14 -528.153330 0.033738
BFGS: 13 14:08:15 -528.155008 0.022373
BFGS: 14 14:08:15 -528.157009 0.017507
BFGS: 15 14:08:16 -528.158277 0.009002
BFGS: 16 14:08:16 -528.158564 0.001810
BFGS: 17 14:08:17 -528.158584 0.000339
BFGS: 18 14:08:17 -528.158584 0.000019
BFGS: 19 14:08:18 -528.158584 0.000001
BFGS: 20 14:08:18 -528.158584 0.000000
BFGS: 21 14:08:19 -528.158584 0.000000
Minimization converged after 21 steps.
Maximum force component: 1.90218163847548e-11 eV/Angstrom
Maximum stress component: 7.621037207915365e-12 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 = [[3.45468610e-01 3.45468610e-01 3.45468610e-01]
[6.54531390e-01 1.54531390e-01 8.45468610e-01]
[1.54531390e-01 8.45468610e-01 6.54531390e-01]
[8.45468610e-01 6.54531390e-01 1.54531390e-01]
[9.54686101e-02 5.95468610e-01 4.04531390e-01]
[9.04531390e-01 9.04531390e-01 9.04531390e-01]
[5.95468610e-01 4.04531390e-01 9.54686101e-02]
[4.04531390e-01 9.54686101e-02 5.95468610e-01]
[5.95468610e-01 9.54686101e-02 4.04531390e-01]
[9.54686101e-02 4.04531390e-01 5.95468610e-01]
[4.04531390e-01 5.95468610e-01 9.54686101e-02]
[1.54531390e-01 6.54531390e-01 8.45468610e-01]
[6.54531390e-01 8.45468610e-01 1.54531390e-01]
[8.45468610e-01 1.54531390e-01 6.54531390e-01]
[3.45468610e-01 8.45468610e-01 8.45468610e-01]
[6.54531390e-01 6.54531390e-01 3.45468610e-01]
[1.54531390e-01 3.45468610e-01 1.54531390e-01]
[9.54686101e-02 9.54686101e-02 9.04531390e-01]
[9.04531390e-01 4.04531390e-01 4.04531390e-01]
[5.95468610e-01 9.04531390e-01 5.95468610e-01]
[5.95468610e-01 5.95468610e-01 9.04531390e-01]
[9.54686101e-02 9.04531390e-01 9.54686101e-02]
[1.54531390e-01 1.54531390e-01 3.45468610e-01]
[6.54531390e-01 3.45468610e-01 6.54531390e-01]
[8.45468610e-01 3.45468610e-01 8.45468610e-01]
[3.45468610e-01 6.54531390e-01 6.54531390e-01]
[4.04531390e-01 9.04531390e-01 4.04531390e-01]
[9.04531390e-01 9.54686101e-02 9.54686101e-02]
[9.04531390e-01 5.95468610e-01 5.95468610e-01]
[3.45468610e-01 1.54531390e-01 1.54531390e-01]
[8.45468610e-01 8.45468610e-01 3.45468610e-01]
[4.04531390e-01 4.04531390e-01 9.04531390e-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]
[3.09759485e-01 2.16512705e-16 2.16512705e-16]
[6.90240515e-01 5.00000000e-01 5.00000000e-01]
[1.90240515e-01 5.00000000e-01 2.16512705e-16]
[8.09759485e-01 2.16512705e-16 5.00000000e-01]
[2.16512705e-16 3.09759485e-01 2.16512705e-16]
[5.00000000e-01 6.90240515e-01 5.00000000e-01]
[2.16512705e-16 1.90240515e-01 5.00000000e-01]
[5.00000000e-01 8.09759485e-01 2.16512705e-16]
[2.16512705e-16 2.16512705e-16 3.09759485e-01]
[5.00000000e-01 5.00000000e-01 6.90240515e-01]
[5.00000000e-01 2.16512705e-16 1.90240515e-01]
[2.16512705e-16 5.00000000e-01 8.09759485e-01]
[7.50000000e-01 5.59759485e-01 7.50000000e-01]
[2.50000000e-01 9.40240515e-01 2.50000000e-01]
[2.50000000e-01 4.40240515e-01 7.50000000e-01]
[7.50000000e-01 5.97594851e-02 2.50000000e-01]
[5.97594851e-02 2.50000000e-01 7.50000000e-01]
[4.40240515e-01 7.50000000e-01 2.50000000e-01]
[9.40240515e-01 2.50000000e-01 2.50000000e-01]
[5.59759485e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 4.40240515e-01]
[2.50000000e-01 7.50000000e-01 5.97594851e-02]
[7.50000000e-01 7.50000000e-01 5.59759485e-01]
[2.50000000e-01 2.50000000e-01 9.40240515e-01]
[5.97594851e-02 7.50000000e-01 2.50000000e-01]
[4.40240515e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 5.97594851e-02 7.50000000e-01]
[7.50000000e-01 4.40240515e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 5.97594851e-02]
[2.50000000e-01 7.50000000e-01 4.40240515e-01]
[2.16512705e-16 8.09759485e-01 5.00000000e-01]
[5.00000000e-01 1.90240515e-01 2.16512705e-16]
[1.90240515e-01 2.16512705e-16 5.00000000e-01]
[8.09759485e-01 5.00000000e-01 2.16512705e-16]
[5.00000000e-01 2.16512705e-16 8.09759485e-01]
[2.16512705e-16 5.00000000e-01 1.90240515e-01]
[3.09759485e-01 5.00000000e-01 5.00000000e-01]
[6.90240515e-01 2.16512705e-16 2.16512705e-16]
[2.16512705e-16 6.90240515e-01 2.16512705e-16]
[5.00000000e-01 3.09759485e-01 5.00000000e-01]
[9.40240515e-01 7.50000000e-01 7.50000000e-01]
[5.59759485e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 9.40240515e-01]
[2.50000000e-01 2.50000000e-01 5.59759485e-01]
[2.50000000e-01 5.59759485e-01 2.50000000e-01]
[7.50000000e-01 9.40240515e-01 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 3.09759485e-01]
[2.16512705e-16 2.16512705e-16 6.90240515e-01]]
cellpar = Cell([[12.318961795906075, 7.429494663817372e-33, 3.016127449705955e-33], [9.999052225319796e-34, 12.318961795906075, 2.2459520676680225e-18], [-1.7221974378982727e-32, 2.2459520676680225e-18, 12.318961795906075]])
forces = [[-1.90218164e-11 -1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 -1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 -1.90218164e-11 1.90218164e-11]
[ 1.90218164e-11 1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 -1.90218164e-11 -1.90218164e-11]
[-1.90218164e-11 -1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 -1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 -1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 -1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 -1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 -1.90218164e-11 1.90218164e-11]
[ 1.90218164e-11 1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 1.90218164e-11 -1.90218164e-11]
[-1.90218164e-11 -1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 -1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 -1.90218164e-11 -1.90218164e-11]
[-1.90218164e-11 1.90218164e-11 1.90218164e-11]
[ 1.90218164e-11 1.90218164e-11 1.90218164e-11]
[ 1.90218164e-11 -1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 -1.90218164e-11 -1.90218164e-11]
[-1.90218164e-11 1.90218164e-11 1.90218164e-11]
[-1.90218164e-11 -1.90218164e-11 -1.90218164e-11]
[ 1.90218164e-11 1.90218164e-11 1.90218164e-11]
[-1.77150082e-31 -3.63790347e-31 -2.02457237e-31]
[ 5.63084189e-31 2.78378700e-31 6.32678864e-32]
[ 1.89803659e-31 2.53071546e-31 -6.32678864e-32]
[ 3.35319798e-31 -2.65725123e-31 -2.65725123e-31]
[ 2.60980031e-32 -1.01228618e-31 -1.26535773e-31]
[ 6.95946751e-32 1.39189350e-31 -1.20208984e-31]
[ 4.42875205e-31 -1.51842927e-31 7.81358397e-31]
[-3.16339432e-31 -3.76839348e-31 -1.77150082e-31]
[-6.32678864e-32 2.15110814e-31 -1.26535773e-31]
[-7.08600328e-31 1.46491836e-49 8.03502158e-31]
[ 5.18796669e-31 4.30221628e-31 5.06143091e-32]
[-6.83293173e-31 2.21437602e-31 2.58014349e-31]
[-2.84705489e-31 -4.27058233e-31 -2.53071546e-31]
[ 4.04914473e-31 -2.34091180e-31 4.74509148e-32]
[ 2.78378700e-31 2.27764391e-31 9.49018296e-32]
[-3.28993009e-31 -3.24247918e-31 -2.02457237e-31]
[-9.70616686e-12 2.65725123e-31 -1.51842927e-31]
[ 9.70616686e-12 -3.79607319e-32 -8.85750410e-32]
[ 9.70616686e-12 -2.53071546e-31 1.77150082e-31]
[-9.70616686e-12 -6.32678864e-33 1.40771047e-31]
[-2.02457237e-31 -9.70616686e-12 -1.73163527e-30]
[-2.53071546e-32 9.70616686e-12 1.82179201e-30]
[-1.24163227e-31 9.70616686e-12 1.74745224e-30]
[-1.26535773e-31 -9.70616686e-12 -1.47856372e-30]
[ 4.74509148e-33 -1.82021031e-30 -9.70616686e-12]
[ 2.27764391e-31 1.52917803e-30 9.70616686e-12]
[ 1.01228618e-31 1.54578585e-30 9.70616686e-12]
[ 1.99293842e-31 -1.70000133e-30 -9.70616686e-12]
[-1.89803659e-31 -9.70616686e-12 -1.78857637e-30]
[ 5.06143091e-32 9.70616686e-12 1.61775307e-30]
[ 8.85750410e-32 9.70616686e-12 1.91511214e-30]
[-7.87829940e-46 -9.70616686e-12 -1.75694242e-30]
[-9.70616686e-12 2.53071546e-32 -3.79607319e-32]
[ 9.70616686e-12 -1.16254741e-31 5.06143091e-32]
[ 9.70616686e-12 5.85370661e-45 -1.45516139e-31]
[-9.70616686e-12 -4.42875205e-32 9.80652239e-32]
[-4.74509148e-32 1.76959600e-30 9.70616686e-12]
[-1.36025956e-31 -1.66836738e-30 -9.70616686e-12]
[-2.78378700e-31 -1.86449783e-30 -9.70616686e-12]
[ 1.26535773e-32 1.51652446e-30 9.70616686e-12]
[-9.70616686e-12 1.51842927e-31 1.89803659e-31]
[ 9.70616686e-12 5.85374583e-45 6.95946751e-32]
[ 1.20208984e-31 -9.70616686e-12 -1.83444558e-30]
[-1.77150082e-31 9.70616686e-12 1.92143893e-30]
[-1.51842927e-31 -1.64306023e-30 -9.70616686e-12]
[ 1.58169716e-32 2.01634076e-30 9.70616686e-12]
[-1.01228618e-31 -9.70616686e-12 -1.94041929e-30]
[-6.01044921e-32 9.70616686e-12 1.96572645e-30]
[ 9.70616686e-12 -1.92967054e-31 -9.49018296e-32]
[-9.70616686e-12 6.32678864e-32 7.59214637e-32]
[ 1.35692731e-44 -1.94990948e-30 -9.70616686e-12]
[ 3.10012643e-31 1.49121730e-30 9.70616686e-12]
[-9.70616686e-12 -2.34091180e-31 -5.69410978e-32]
[ 9.70616686e-12 1.20208984e-31 -4.17568050e-31]
[ 2.21437602e-32 9.70616686e-12 1.51652446e-30]
[ 6.32678864e-32 -9.70616686e-12 -1.66836738e-30]
[ 9.70616686e-12 1.70823293e-31 2.38836271e-31]
[-9.70616686e-12 -1.26535773e-31 4.30221628e-31]
[ 6.32678864e-33 1.97838003e-30 9.70616686e-12]
[ 1.26535773e-32 -1.71898169e-30 -9.70616686e-12]
[-3.05267552e-31 -9.70616686e-12 -1.45325657e-30]
[-1.26535773e-32 9.70616686e-12 1.89613177e-30]
[ 6.95946751e-32 -1.75061563e-30 -9.70616686e-12]
[-1.89803659e-32 1.76168751e-30 9.70616686e-12]]
stress = [-7.62103721e-12 -7.62103721e-12 -7.62103721e-12 1.96671348e-27
-7.88636213e-60 -1.11283241e-60]
energy per atom = -5.501651921519861
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0