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:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== 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 15:41:45      -75.417534         0.507280
BFGS:    1 15:41:46      -75.468490         0.470153
BFGS:    2 15:41:46      -75.721126         0.243112
BFGS:    3 15:41:46      -75.803880         0.239381
BFGS:    4 15:41:46      -75.808592         0.228303
BFGS:    5 15:41:46      -75.850689         0.101715
BFGS:    6 15:41:47      -75.855507         0.114139
BFGS:    7 15:41:47      -75.860648         0.109955
BFGS:    8 15:41:47      -75.869423         0.080813
BFGS:    9 15:41:48      -75.874156         0.042278
BFGS:   10 15:41:48      -75.875407         0.024622
BFGS:   11 15:41:48      -75.875600         0.022314
BFGS:   12 15:41:48      -75.875804         0.024416
BFGS:   13 15:41:48      -75.876129         0.020932
BFGS:   14 15:41:49      -75.876416         0.013534
BFGS:   15 15:41:49      -75.876534         0.009535
BFGS:   16 15:41:49      -75.876556         0.007142
BFGS:   17 15:41:50      -75.876565         0.006096
BFGS:   18 15:41:50      -75.876584         0.004177
BFGS:   19 15:41:50      -75.876611         0.003240
BFGS:   20 15:41:50      -75.876637         0.002270
BFGS:   21 15:41:51      -75.876647         0.000857
BFGS:   22 15:41:51      -75.876649         0.000740
BFGS:   23 15:41:51      -75.876649         0.000690
BFGS:   24 15:41:51      -75.876649         0.000647
BFGS:   25 15:41:52      -75.876649         0.000477
BFGS:   26 15:41:52      -75.876649         0.000243
BFGS:   27 15:41:52      -75.876649         0.000143
BFGS:   28 15:41:52      -75.876649         0.000039
BFGS:   29 15:41:53      -75.876649         0.000009
BFGS:   30 15:41:53      -75.876649         0.000001
BFGS:   31 15:41:53      -75.876649         0.000000
BFGS:   32 15:41:53      -75.876649         0.000000
Minimization converged after 32 steps.
Maximum force component: 3.0706226181581443e-10 eV/Angstrom
Maximum stress component: 1.6631426493227062e-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 =  [[0.69406506 0.69406506 0.69406506]
 [0.80593494 0.30593494 0.19406506]
 [0.30593494 0.19406506 0.80593494]
 [0.19406506 0.80593494 0.30593494]
 [0.05740645 0.05740645 0.05740645]
 [0.44259355 0.94259355 0.55740645]
 [0.94259355 0.55740645 0.44259355]
 [0.55740645 0.44259355 0.94259355]
 [0.12493303 0.20048453 0.4482415 ]
 [0.37506697 0.79951547 0.9482415 ]
 [0.87506697 0.70048453 0.0517585 ]
 [0.62493303 0.29951547 0.5517585 ]
 [0.4482415  0.12493303 0.20048453]
 [0.9482415  0.37506697 0.79951547]
 [0.0517585  0.87506697 0.70048453]
 [0.5517585  0.62493303 0.29951547]
 [0.20048453 0.4482415  0.12493303]
 [0.79951547 0.9482415  0.37506697]
 [0.70048453 0.0517585  0.87506697]
 [0.29951547 0.5517585  0.62493303]]
cellpar =  Cell([7.016063862341839, 7.016063862341839, 7.016063862341839])
forces =  [[ 5.90804983e-11  5.90804983e-11  5.90804983e-11]
 [-5.90804983e-11 -5.90804983e-11  5.90804983e-11]
 [-5.90804983e-11  5.90804983e-11 -5.90804983e-11]
 [ 5.90804983e-11 -5.90804983e-11 -5.90804983e-11]
 [ 3.07062262e-10  3.07062262e-10  3.07062262e-10]
 [-3.07062262e-10 -3.07062262e-10  3.07062262e-10]
 [-3.07062262e-10  3.07062262e-10 -3.07062262e-10]
 [ 3.07062262e-10 -3.07062262e-10 -3.07062262e-10]
 [ 1.45248136e-10  2.60270137e-10 -9.04658491e-11]
 [-1.45248136e-10 -2.60270137e-10 -9.04658491e-11]
 [-1.45248136e-10  2.60270137e-10  9.04658491e-11]
 [ 1.45248136e-10 -2.60270137e-10  9.04658491e-11]
 [-9.04658491e-11  1.45248136e-10  2.60270137e-10]
 [-9.04658491e-11 -1.45248136e-10 -2.60270137e-10]
 [ 9.04658491e-11 -1.45248136e-10  2.60270137e-10]
 [ 9.04658491e-11  1.45248136e-10 -2.60270137e-10]
 [ 2.60270137e-10 -9.04658491e-11  1.45248136e-10]
 [-2.60270137e-10 -9.04658491e-11 -1.45248136e-10]
 [ 2.60270137e-10  9.04658491e-11 -1.45248136e-10]
 [-2.60270137e-10  9.04658491e-11  1.45248136e-10]]
stress =  [-1.66314265e-11 -1.66314265e-11 -1.66314265e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -3.7938324520075772
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0