element(s):
['Al', 'Cu']
AFLOW prototype label:
A3B2_hP5_164_ad_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1367', '1.2167912', '0.6472319', '0.1573935']
model name:
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Cu']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.3527681 ]
 [0.33333333 0.66666667 0.8426065 ]]
spacegroup =  164
cell =  [[4.1367, 0, 0], [-2.06835, 3.5824872878351, 0], [0, 0, 5.0335]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:09:31      -17.072246        1.3051
BFGS:    1 18:09:31      -17.138664        1.2814
BFGS:    2 18:09:31      -17.292077        0.9638
BFGS:    3 18:09:31      -17.380509        0.3933
BFGS:    4 18:09:31      -17.393807        0.1116
BFGS:    5 18:09:31      -17.394424        0.0733
BFGS:    6 18:09:31      -17.394967        0.0531
BFGS:    7 18:09:31      -17.395385        0.0492
BFGS:    8 18:09:31      -17.395613        0.0514
BFGS:    9 18:09:31      -17.395840        0.0467
BFGS:   10 18:09:31      -17.396034        0.0286
BFGS:   11 18:09:31      -17.396119        0.0096
BFGS:   12 18:09:31      -17.396133        0.0025
BFGS:   13 18:09:31      -17.396134        0.0004
BFGS:   14 18:09:31      -17.396134        0.0003
BFGS:   15 18:09:31      -17.396134        0.0002
BFGS:   16 18:09:31      -17.396134        0.0002
BFGS:   17 18:09:31      -17.396134        0.0001
BFGS:   18 18:09:31      -17.396134        0.0000
BFGS:   19 18:09:31      -17.396134        0.0000
BFGS:   20 18:09:31      -17.396134        0.0000
BFGS:   21 18:09:31      -17.396134        0.0000
Minimization converged after 21 steps.
Maximum force component: 9.476573714986558e-09 eV/Angstrom
Maximum stress component: 2.882706907791474e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Cu', 'Cu']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.35076105]
 [0.66666667 0.33333333 0.64923895]
 [0.33333333 0.66666667 0.84494609]
 [0.66666667 0.33333333 0.15505391]]
cellpar =  Cell([[4.006009141274863, 1.1631243104762904e-17, 4.088257733879631e-37], [-2.0030045706374313, 3.469305684136715, -1.6039459812060414e-36], [1.1259371835274946e-36, 3.268162115844574e-37, 4.940003376321094]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 8.22964583e-33 -1.42541647e-32  9.47657371e-09]
 [-8.22964583e-33 -1.42541647e-32 -9.47657371e-09]
 [ 1.31674333e-31 -1.14033318e-31 -1.63738643e-09]
 [-1.15215042e-31  8.55249882e-32  1.63738643e-09]]
stress =  [-2.88270691e-10 -2.88270691e-10 -5.33768533e-11  1.22165587e-46
  1.14322631e-46  4.71506265e-26]
energy per atom =  -3.4792267704373154
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0