element(s):
['Cu', 'Zr']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cu', 'Zr']
representative atom coordinates = [[0. 0.56865493 0.25 ]
[0. 0.84481719 0.25 ]]
spacegroup = 63
cell = [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]]
=========================================
Step Time Energy fmax
BFGS: 0 15:38:12 -44.754726 1.088056
BFGS: 1 15:38:13 -44.800309 1.046650
BFGS: 2 15:38:13 -44.921232 0.901814
BFGS: 3 15:38:13 -45.006617 0.742273
BFGS: 4 15:38:13 -45.060414 0.573565
BFGS: 5 15:38:13 -45.090519 0.402103
BFGS: 6 15:38:13 -45.109568 0.333254
BFGS: 7 15:38:13 -45.129507 0.380680
BFGS: 8 15:38:13 -45.153555 0.471182
BFGS: 9 15:38:13 -45.163291 0.454451
BFGS: 10 15:38:13 -45.169458 0.402453
BFGS: 11 15:38:13 -45.178718 0.323492
BFGS: 12 15:38:13 -45.191737 0.237263
BFGS: 13 15:38:13 -45.205141 0.208580
BFGS: 14 15:38:13 -45.218497 0.195487
BFGS: 15 15:38:13 -45.230528 0.159716
BFGS: 16 15:38:13 -45.239404 0.110959
BFGS: 17 15:38:13 -45.242582 0.100304
BFGS: 18 15:38:13 -45.242925 0.095049
BFGS: 19 15:38:13 -45.244307 0.089614
BFGS: 20 15:38:13 -45.245273 0.088672
BFGS: 21 15:38:13 -45.248159 0.073114
BFGS: 22 15:38:14 -45.249996 0.047502
BFGS: 23 15:38:14 -45.250710 0.011494
BFGS: 24 15:38:14 -45.250775 0.001418
BFGS: 25 15:38:14 -45.250777 0.001140
BFGS: 26 15:38:14 -45.250777 0.001006
BFGS: 27 15:38:14 -45.250777 0.000864
BFGS: 28 15:38:14 -45.250778 0.000707
BFGS: 29 15:38:14 -45.250778 0.000265
BFGS: 30 15:38:14 -45.250778 0.000038
BFGS: 31 15:38:14 -45.250778 0.000005
BFGS: 32 15:38:14 -45.250778 0.000000
BFGS: 33 15:38:14 -45.250778 0.000000
BFGS: 34 15:38:14 -45.250778 0.000000
Minimization converged after 34 steps.
Maximum force component: 1.0818405234004606e-10 eV/Angstrom
Maximum stress component: 6.958322933106207e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[0.00000000e+00 5.72341204e-01 2.50000000e-01]
[1.56486028e-35 4.27658796e-01 7.50000000e-01]
[5.00000000e-01 7.23412041e-02 2.50000000e-01]
[5.00000000e-01 9.27658796e-01 7.50000000e-01]
[6.93564626e-37 8.41108166e-01 2.50000000e-01]
[1.03960078e-36 1.58891834e-01 7.50000000e-01]
[5.00000000e-01 3.41108166e-01 2.50000000e-01]
[5.00000000e-01 6.58891834e-01 7.50000000e-01]]
cellpar = Cell([[3.026143893411808, 1.4282320382693828e-36, 0.0], [-2.8331452692555082e-36, 10.060974506872236, 0.0], [0.0, 0.0, 4.282764096002199]])
forces = [[-3.04643587e-47 1.08184052e-10 5.27891432e-32]
[ 3.04643587e-47 -1.08184052e-10 -5.27891432e-32]
[-3.04643587e-47 1.08184052e-10 0.00000000e+00]
[ 3.04643587e-47 -1.08184052e-10 0.00000000e+00]
[-4.66251291e-33 7.06242486e-12 0.00000000e+00]
[ 9.32502582e-33 -7.06242486e-12 0.00000000e+00]
[-9.32502582e-33 7.06242486e-12 0.00000000e+00]
[ 9.32502582e-33 -7.06242486e-12 0.00000000e+00]]
stress = [-1.65415699e-12 6.95832293e-12 2.66744346e-12 0.00000000e+00
0.00000000e+00 -4.04846917e-34]
energy per atom = -5.65634722856516
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0