element(s):
['Cu', 'Zr']
AFLOW prototype label:
AB3_tP4_123_a_ce
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.6201', '0.81967923']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Zr', 'Zr']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0. ]
 [0.  0.5 0.5]]
spacegroup =  123
cell =  [[4.6201, 0, 0], [0, 4.6201, 0], [0, 0, 3.787]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:56:35      -43.931037       102.835181
BFGS:    1 15:56:35      -54.847185        80.641816
BFGS:    2 15:56:35      -61.605889        66.195400
BFGS:    3 15:56:35      -66.151216        55.947967
BFGS:    4 15:56:35      -69.445917        48.198944
BFGS:    5 15:56:35      -71.944131        42.150919
BFGS:    6 15:56:35      -73.900079        37.216308
BFGS:    7 15:56:35      -75.489386        33.043458
BFGS:    8 15:56:35      -76.812997        29.404548
BFGS:    9 15:56:35      -77.938610        26.135276
BFGS:   10 15:56:35      -78.911850        23.128816
BFGS:   11 15:56:35      -79.762585        20.327797
BFGS:   12 15:56:35      -80.506555        17.635957
BFGS:   13 15:56:35      -81.158674        15.024403
BFGS:   14 15:56:35      -81.724965        12.467121
BFGS:   15 15:56:35      -82.207011         9.950089
BFGS:   16 15:56:35      -82.603291         7.517341
BFGS:   17 15:56:35      -82.907089         5.088334
BFGS:   18 15:56:35      -83.112099         2.691498
BFGS:   19 15:56:35      -83.204921         0.723765
BFGS:   20 15:56:35      -83.209074         0.279194
BFGS:   21 15:56:35      -83.210362         0.102167
BFGS:   22 15:56:35      -83.210797         0.048517
BFGS:   23 15:56:35      -83.210831         0.008076
BFGS:   24 15:56:35      -83.210832         0.000808
BFGS:   25 15:56:35      -83.210832         0.000024
BFGS:   26 15:56:35      -83.210832         0.000001
BFGS:   27 15:56:35      -83.210832         0.000000
BFGS:   28 15:56:35      -83.210832         0.000000
Minimization converged after 28 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.898436853677623e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Zr', 'Zr', 'Zr']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [2.56899685e-51 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[4.6817656499497575, -3.0800483836165414e-34, 4.637458636090717e-32], [-1.1014537992765719e-35, 4.681765649949757, -2.879513010877509e-17], [2.2133194560485584e-33, -2.879066409496919e-17, 4.681765649946796]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.42058631e-12 -7.42058631e-12 -9.89843685e-12 -3.15837800e-27
 -2.24937109e-33 -6.24085532e-49]
energy per atom =  -20.802708014010822
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3_tP4_123_a_ce, while relaxed is AB3_cP4_221_a_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.