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_MendelevKramerOtt_2009_CuZr__MO_600021860456_005
==== 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 14:38:00 -39.187839 0.768955
BFGS: 1 14:38:00 -39.206384 0.738938
BFGS: 2 14:38:00 -39.268680 0.603388
BFGS: 3 14:38:00 -39.302580 0.469013
BFGS: 4 14:38:00 -39.318121 0.341935
BFGS: 5 14:38:00 -39.327566 0.353280
BFGS: 6 14:38:00 -39.345170 0.370870
BFGS: 7 14:38:00 -39.364978 0.376130
BFGS: 8 14:38:00 -39.386311 0.370602
BFGS: 9 14:38:00 -39.407963 0.353964
BFGS: 10 14:38:00 -39.428151 0.323831
BFGS: 11 14:38:00 -39.444239 0.294771
BFGS: 12 14:38:00 -39.451458 0.249101
BFGS: 13 14:38:00 -39.456704 0.198310
BFGS: 14 14:38:00 -39.466784 0.188263
BFGS: 15 14:38:00 -39.474640 0.158163
BFGS: 16 14:38:00 -39.479196 0.084407
BFGS: 17 14:38:00 -39.480582 0.070575
BFGS: 18 14:38:00 -39.481362 0.074496
BFGS: 19 14:38:00 -39.482323 0.065248
BFGS: 20 14:38:00 -39.483498 0.056912
BFGS: 21 14:38:00 -39.484285 0.043042
BFGS: 22 14:38:00 -39.484533 0.028777
BFGS: 23 14:38:00 -39.484585 0.031923
BFGS: 24 14:38:00 -39.484632 0.034021
BFGS: 25 14:38:00 -39.484766 0.036677
BFGS: 26 14:38:01 -39.485048 0.037904
BFGS: 27 14:38:01 -39.485588 0.041019
BFGS: 28 14:38:01 -39.486255 0.039685
BFGS: 29 14:38:01 -39.486603 0.018106
BFGS: 30 14:38:01 -39.486656 0.003199
BFGS: 31 14:38:01 -39.486661 0.000665
BFGS: 32 14:38:01 -39.486661 0.000168
BFGS: 33 14:38:01 -39.486661 0.000026
BFGS: 34 14:38:01 -39.486661 0.000004
BFGS: 35 14:38:01 -39.486661 0.000001
BFGS: 36 14:38:01 -39.486661 0.000000
BFGS: 37 14:38:01 -39.486661 0.000000
Minimization converged after 37 steps.
Maximum force component: 1.0154159225774696e-09 eV/Angstrom
Maximum stress component: 1.0419338004021584e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[7.52316385e-37 5.79575133e-01 2.50000000e-01]
[0.00000000e+00 4.20424867e-01 7.50000000e-01]
[5.00000000e-01 7.95751334e-02 2.50000000e-01]
[5.00000000e-01 9.20424867e-01 7.50000000e-01]
[9.68312754e-37 8.52279071e-01 2.50000000e-01]
[0.00000000e+00 1.47720929e-01 7.50000000e-01]
[5.00000000e-01 3.52279071e-01 2.50000000e-01]
[5.00000000e-01 6.47720929e-01 7.50000000e-01]]
cellpar = Cell([[3.1892691113266216, -2.684258231613683e-36, 0.0], [-3.521548729306706e-36, 10.011542061578048, 0.0], [0.0, 0.0, 4.3761925419055805]])
forces = [[-1.96553884e-32 3.36901611e-10 -1.07881475e-31]
[ 1.96553884e-32 -3.36901611e-10 1.07881475e-31]
[-9.82769421e-33 3.36901611e-10 0.00000000e+00]
[ 9.82769421e-33 -3.36901611e-10 0.00000000e+00]
[-3.57171416e-46 1.01541592e-09 -1.07881475e-31]
[ 3.57171416e-46 -1.01541592e-09 1.07881475e-31]
[-3.57171416e-46 1.01541592e-09 1.07881475e-31]
[ 3.57171416e-46 -1.01541592e-09 -1.07881475e-31]]
stress = [-4.70755569e-11 -1.04193380e-10 -4.46426666e-11 0.00000000e+00
0.00000000e+00 -4.82545566e-35]
energy per atom = -4.935832649370237
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0