element(s):
['Al', 'Au']
AFLOW prototype label:
AB4_cP20_198_a_ab
Parameter names:
['a', 'x1', 'x2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.0081', '0.6867471', '0.066527384', '0.13602861', '0.19842063', '0.46440369']
model name:
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Au', 'Au']
representative atom coordinates =  [[0.6867471  0.6867471  0.6867471 ]
 [0.06652738 0.06652738 0.06652738]
 [0.13602861 0.19842063 0.46440369]]
spacegroup =  198
cell =  [[7.0081, 0, 0], [0, 7.0081, 0], [0, 0, 7.0081]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:20:14      -72.524963        0.4060
BFGS:    1 09:20:14      -72.562417        0.3831
BFGS:    2 09:20:14      -72.805408        0.2333
BFGS:    3 09:20:14      -72.893773        0.2140
BFGS:    4 09:20:14      -72.897321        0.2062
BFGS:    5 09:20:14      -72.939891        0.0762
BFGS:    6 09:20:14      -72.951105        0.1080
BFGS:    7 09:20:14      -72.953832        0.1022
BFGS:    8 09:20:14      -72.968339        0.0761
BFGS:    9 09:20:14      -72.969263        0.0647
BFGS:   10 09:20:14      -72.969660        0.0559
BFGS:   11 09:20:14      -72.970248        0.0458
BFGS:   12 09:20:14      -72.971667        0.0449
BFGS:   13 09:20:14      -72.973367        0.0421
BFGS:   14 09:20:14      -72.974507        0.0239
BFGS:   15 09:20:14      -72.974812        0.0108
BFGS:   16 09:20:14      -72.974865        0.0106
BFGS:   17 09:20:14      -72.974899        0.0099
BFGS:   18 09:20:14      -72.974973        0.0078
BFGS:   19 09:20:14      -72.975054        0.0052
BFGS:   20 09:20:14      -72.975106        0.0041
BFGS:   21 09:20:14      -72.975121        0.0041
BFGS:   22 09:20:14      -72.975125        0.0046
BFGS:   23 09:20:14      -72.975132        0.0047
BFGS:   24 09:20:14      -72.975144        0.0039
BFGS:   25 09:20:14      -72.975156        0.0021
BFGS:   26 09:20:14      -72.975161        0.0007
BFGS:   27 09:20:14      -72.975162        0.0001
BFGS:   28 09:20:14      -72.975162        0.0000
BFGS:   29 09:20:14      -72.975162        0.0000
BFGS:   30 09:20:14      -72.975162        0.0000
BFGS:   31 09:20:14      -72.975162        0.0000
Minimization converged after 31 steps.
Maximum force component: 3.428226881654938e-10 eV/Angstrom
Maximum stress component: 1.4629318432134684e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au']
basis =  [[0.69492599 0.69492599 0.69492599]
 [0.80507401 0.30507401 0.19492599]
 [0.30507401 0.19492599 0.80507401]
 [0.19492599 0.80507401 0.30507401]
 [0.05704234 0.05704234 0.05704234]
 [0.44295766 0.94295766 0.55704234]
 [0.94295766 0.55704234 0.44295766]
 [0.55704234 0.44295766 0.94295766]
 [0.12539736 0.19796687 0.44701054]
 [0.37460264 0.80203313 0.94701054]
 [0.87460264 0.69796687 0.05298946]
 [0.62539736 0.30203313 0.55298946]
 [0.44701054 0.12539736 0.19796687]
 [0.94701054 0.37460264 0.80203313]
 [0.05298946 0.87460264 0.69796687]
 [0.55298946 0.62539736 0.30203313]
 [0.19796687 0.44701054 0.12539736]
 [0.80203313 0.94701054 0.37460264]
 [0.69796687 0.05298946 0.87460264]
 [0.30203313 0.55298946 0.62539736]]
cellpar =  Cell([6.965550456481367, 6.965550456481367, 6.965550456481367])
forces =  [[-2.04197672e-10 -2.04197672e-10 -2.04197672e-10]
 [ 2.04197672e-10  2.04197672e-10 -2.04197672e-10]
 [ 2.04197672e-10 -2.04197672e-10  2.04197672e-10]
 [-2.04197672e-10  2.04197672e-10  2.04197672e-10]
 [ 1.12548903e-10  1.12548903e-10  1.12548903e-10]
 [-1.12548903e-10 -1.12548903e-10  1.12548903e-10]
 [-1.12548903e-10  1.12548903e-10 -1.12548903e-10]
 [ 1.12548903e-10 -1.12548903e-10 -1.12548903e-10]
 [-2.37180367e-11 -3.42822688e-10  2.57288842e-11]
 [ 2.37180367e-11  3.42822688e-10  2.57288842e-11]
 [ 2.37180367e-11 -3.42822688e-10 -2.57288842e-11]
 [-2.37180367e-11  3.42822688e-10 -2.57288842e-11]
 [ 2.57288842e-11 -2.37180367e-11 -3.42822688e-10]
 [ 2.57288842e-11  2.37180367e-11  3.42822688e-10]
 [-2.57288842e-11  2.37180367e-11 -3.42822688e-10]
 [-2.57288842e-11 -2.37180367e-11  3.42822688e-10]
 [-3.42822688e-10  2.57288842e-11 -2.37180367e-11]
 [ 3.42822688e-10  2.57288842e-11  2.37180367e-11]
 [-3.42822688e-10 -2.57288842e-11  2.37180367e-11]
 [ 3.42822688e-10 -2.57288842e-11 -2.37180367e-11]]
stress =  [-1.46293184e-11 -1.46293184e-11 -1.46293184e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -3.6487580786084957
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0