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 16:17:46     -113.292848        46.768303
BFGS:    1 16:17:46     -123.473374        33.792527
BFGS:    2 16:17:46     -126.888670        25.838861
BFGS:    3 16:17:46     -130.323841        18.602594
BFGS:    4 16:17:46     -132.629102        12.583948
BFGS:    5 16:17:46     -134.090908         7.508026
BFGS:    6 16:17:46     -134.870557         3.201813
BFGS:    7 16:17:46     -135.071245         0.426645
BFGS:    8 16:17:46     -135.075369         0.071042
BFGS:    9 16:17:46     -135.075414         0.014839
BFGS:   10 16:17:46     -135.075416         0.002804
BFGS:   11 16:17:46     -135.075416         0.000373
BFGS:   12 16:17:46     -135.075416         0.000435
BFGS:   13 16:17:46     -135.075416         0.000247
BFGS:   14 16:17:46     -135.075416         0.000067
BFGS:   15 16:17:46     -135.075416         0.000008
BFGS:   16 16:17:46     -135.075416         0.000000
BFGS:   17 16:17:46     -135.075416         0.000000
BFGS:   18 16:17:46     -135.075416         0.000000
Minimization converged after 18 steps.
Maximum force component: 2.1301717835591386e-10 eV/Angstrom
Maximum stress component: 4.9653485593644836e-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]
 [0.00000000e+00 0.00000000e+00 6.47528533e-01]
 [0.00000000e+00 7.21184894e-33 3.52471467e-01]
 [5.00000000e-01 5.00000000e-01 1.47528533e-01]
 [5.00000000e-01 5.00000000e-01 8.52471467e-01]]
cellpar =  Cell([[3.418250090890398, 1.953557437344995e-34, -5.082418661032644e-32], [2.15650248129676e-34, 3.4182500908903974, -1.5444590102215222e-17], [3.0516182020816604e-32, -5.55243452448016e-17, 11.649422819586578]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-5.05598224e-31 -1.01512978e-27  2.13017178e-10]
 [-5.58007988e-43  1.01512978e-27 -2.13017178e-10]
 [ 6.31997780e-32 -1.01496125e-27  2.13017178e-10]
 [-2.52799112e-31  1.01496125e-27 -2.13017178e-10]]
stress =  [1.12375115e-11 1.12375115e-11 4.96534856e-11 2.42997789e-26
 1.48125744e-42 7.25117238e-58]
energy per atom =  -22.512569393012313
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0