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 09:18:48      -43.931037      102.8352
BFGS:    1 09:18:48      -54.847185       80.6418
BFGS:    2 09:18:48      -61.605889       66.1954
BFGS:    3 09:18:48      -66.151216       55.9480
BFGS:    4 09:18:48      -69.445917       48.1989
BFGS:    5 09:18:48      -71.944131       42.1509
BFGS:    6 09:18:48      -73.900079       37.2163
BFGS:    7 09:18:48      -75.489386       33.0435
BFGS:    8 09:18:48      -76.812997       29.4045
BFGS:    9 09:18:48      -77.938610       26.1353
BFGS:   10 09:18:48      -78.911850       23.1288
BFGS:   11 09:18:48      -79.762585       20.3278
BFGS:   12 09:18:48      -80.506555       17.6360
BFGS:   13 09:18:48      -81.158674       15.0244
BFGS:   14 09:18:48      -81.724965       12.4671
BFGS:   15 09:18:48      -82.207011        9.9501
BFGS:   16 09:18:48      -82.603291        7.5173
BFGS:   17 09:18:48      -82.907089        5.0883
BFGS:   18 09:18:48      -83.112099        2.6915
BFGS:   19 09:18:48      -83.204921        0.7238
BFGS:   20 09:18:48      -83.209074        0.2792
BFGS:   21 09:18:48      -83.210362        0.1022
BFGS:   22 09:18:48      -83.210797        0.0485
BFGS:   23 09:18:48      -83.210831        0.0081
BFGS:   24 09:18:48      -83.210832        0.0008
BFGS:   25 09:18:48      -83.210832        0.0000
BFGS:   26 09:18:48      -83.210832        0.0000
BFGS:   27 09:18:48      -83.210832        0.0000
BFGS:   28 09:18:48      -83.210832        0.0000
Minimization converged after 28 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.900617934428426e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Zr', 'Zr', 'Zr']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]]
cellpar =  Cell([[4.681765649949758, -5.949068844325001e-34, 9.776268738390335e-32], [1.574608818832446e-34, 4.681765649949757, -2.6834952605320014e-17], [-2.1359825143774376e-32, -1.6930611734334264e-17, 4.681765649946795]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.42069450e-12 -7.42069450e-12 -9.90061793e-12  1.97866487e-27
  8.99748436e-33 -6.00155852e-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.