element(s):
['Al', 'Cu']
AFLOW prototype label:
A2B_tI12_140_h_a
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.054', '0.80492237', '0.15849647']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Cu']
representative atom coordinates =  [[0.15849647 0.65849647 0.        ]
 [0.         0.         0.25      ]]
spacegroup =  140
cell =  [[6.054, 0, 0], [0, 6.054, 0], [0, 0, 4.873]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:06:40      -42.226549         0.936577
BFGS:    1 17:06:41      -42.324608         0.887814
BFGS:    2 17:06:42      -42.641299         0.678592
BFGS:    3 17:06:43      -42.867256         0.431075
BFGS:    4 17:06:43      -42.988668         0.288938
BFGS:    5 17:06:44      -43.007704         0.288769
BFGS:    6 17:06:45      -43.009194         0.283062
BFGS:    7 17:06:46      -43.023538         0.213954
BFGS:    8 17:06:46      -43.032818         0.146648
BFGS:    9 17:06:47      -43.037734         0.080817
BFGS:   10 17:06:48      -43.038760         0.082762
BFGS:   11 17:06:49      -43.039039         0.084221
BFGS:   12 17:06:50      -43.040812         0.083936
BFGS:   13 17:06:50      -43.043340         0.076382
BFGS:   14 17:06:51      -43.047490         0.063684
BFGS:   15 17:06:52      -43.052091         0.063401
BFGS:   16 17:06:53      -43.056468         0.043715
BFGS:   17 17:06:53      -43.058148         0.011103
BFGS:   18 17:06:54      -43.058246         0.002888
BFGS:   19 17:06:54      -43.058259         0.000199
BFGS:   20 17:06:55      -43.058259         0.000028
BFGS:   21 17:06:56      -43.058259         0.000005
BFGS:   22 17:06:56      -43.058259         0.000000
BFGS:   23 17:06:57      -43.058259         0.000000
BFGS:   24 17:06:57      -43.058259         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.6476616078453524e-10 eV/Angstrom
Maximum stress component: 4.894958962028574e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu']
basis =  [[1.37133165e-01 6.37133165e-01 0.00000000e+00]
 [8.62866835e-01 3.62866835e-01 0.00000000e+00]
 [3.62866835e-01 1.37133165e-01 1.54204549e-35]
 [6.37133165e-01 8.62866835e-01 0.00000000e+00]
 [8.62866835e-01 6.37133165e-01 5.00000000e-01]
 [1.37133165e-01 3.62866835e-01 5.00000000e-01]
 [6.37133165e-01 1.37133165e-01 5.00000000e-01]
 [3.62866835e-01 8.62866835e-01 5.00000000e-01]
 [7.33546762e-17 1.00000000e+00 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [7.33546762e-17 1.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[6.117965353469166, -4.713644479696886e-37, 1.8193277166446471e-32], [3.09948933163914e-37, 6.117965353469166, 1.0504388420096745e-18], [2.5491542952245197e-34, 7.095314956337473e-19, 4.683543607452046]])
forces =  [[ 1.64766161e-10  1.64766161e-10  2.82899240e-29]
 [-1.64766161e-10 -1.64766161e-10 -2.82899240e-29]
 [-1.64766161e-10  1.64766161e-10  2.82908261e-29]
 [ 1.64766161e-10 -1.64766161e-10 -2.82908261e-29]
 [-1.64766161e-10  1.64766161e-10  2.82899240e-29]
 [ 1.64766161e-10 -1.64766161e-10 -2.82899240e-29]
 [ 1.64766161e-10  1.64766161e-10  2.82899240e-29]
 [-1.64766161e-10 -1.64766161e-10 -2.82899240e-29]
 [ 7.85518814e-67  2.18641273e-51  1.44322830e-32]
 [ 2.35655453e-33  2.18641273e-51  1.44322830e-32]
 [-1.57103763e-66 -4.37282545e-51 -2.88645660e-32]
 [ 9.42621814e-33 -7.65244454e-51 -5.05129905e-32]]
stress =  [-3.87541935e-11 -3.87541935e-11 -4.89495896e-11  2.61842416e-26
  8.06566445e-34 -3.27329081e-49]
energy per atom =  -3.5881882885085865
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0