element(s):
['Cu', 'Zr']
AFLOW prototype label:
AB2_tI6_139_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.233', '3.4789978', '0.65461215']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Zr']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.65461215]]
spacegroup =  139
cell =  [[3.233, 0, 0], [0, 3.233, 0], [0, 0, 11.2476]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:48:01     -113.292848       46.7683
BFGS:    1 13:48:01     -123.473374       33.7925
BFGS:    2 13:48:01     -126.888670       25.8389
BFGS:    3 13:48:01     -130.323841       18.6026
BFGS:    4 13:48:01     -132.629102       12.5839
BFGS:    5 13:48:01     -134.090908        7.5080
BFGS:    6 13:48:01     -134.870557        3.2018
BFGS:    7 13:48:01     -135.071245        0.4266
BFGS:    8 13:48:01     -135.075369        0.0710
BFGS:    9 13:48:01     -135.075414        0.0148
BFGS:   10 13:48:01     -135.075416        0.0028
BFGS:   11 13:48:01     -135.075416        0.0004
BFGS:   12 13:48:01     -135.075416        0.0004
BFGS:   13 13:48:02     -135.075416        0.0002
BFGS:   14 13:48:02     -135.075416        0.0001
BFGS:   15 13:48:02     -135.075416        0.0000
BFGS:   16 13:48:02     -135.075416        0.0000
BFGS:   17 13:48:02     -135.075416        0.0000
BFGS:   18 13:48:02     -135.075416        0.0000
Minimization converged after 18 steps.
Maximum force component: 2.131386389440248e-10 eV/Angstrom
Maximum stress component: 4.963957404942025e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [9.28439130e-35 1.80296223e-33 6.47528533e-01]
 [1.00328106e-33 1.80296223e-33 3.52471467e-01]
 [5.00000000e-01 5.00000000e-01 1.47528533e-01]
 [5.00000000e-01 5.00000000e-01 8.52471467e-01]]
cellpar =  Cell([[3.418250090890396, -2.07611637750623e-34, -4.2151251327409275e-33], [-1.8703559751419004e-34, 3.418250090890397, -7.132470906799113e-18], [-4.2276350516168067e-32, -2.6104230135927964e-17, 11.649422819586569]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-7.73491009e-43 -4.77604785e-28  2.13138639e-10]
 [ 4.21331853e-32  4.77604785e-28 -2.13138639e-10]
 [-7.73491009e-43 -4.77604785e-28  2.13138639e-10]
 [ 8.42663707e-32  4.77604785e-28 -2.13138639e-10]]
stress =  [ 1.12267312e-11  1.12267312e-11  4.96395740e-11  1.32707711e-26
 -6.19073500e-34 -1.65504698e-49]
energy per atom =  -22.512569393012303
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0