element(s):
['Cu', 'Zr']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719']
model name:
EAM_Mendelev_2019_CuZr__MO_945018740343_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Zr']
representative atom coordinates =  [[0.         0.56865493 0.25      ]
 [0.         0.84481719 0.25      ]]
spacegroup =  63
cell =  [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:16:41      -40.072050        0.3580
BFGS:    1 16:16:41      -40.076527        0.3379
BFGS:    2 16:16:41      -40.108028        0.1513
BFGS:    3 16:16:41      -40.118808        0.1236
BFGS:    4 16:16:41      -40.120206        0.1158
BFGS:    5 16:16:41      -40.128940        0.1285
BFGS:    6 16:16:41      -40.130592        0.1435
BFGS:    7 16:16:41      -40.131585        0.1551
BFGS:    8 16:16:41      -40.132651        0.1650
BFGS:    9 16:16:41      -40.136824        0.1986
BFGS:   10 16:16:41      -40.142188        0.2297
BFGS:   11 16:16:41      -40.147878        0.2487
BFGS:   12 16:16:41      -40.153792        0.2537
BFGS:   13 16:16:41      -40.159798        0.2795
BFGS:   14 16:16:41      -40.165863        0.3184
BFGS:   15 16:16:41      -40.172173        0.3434
BFGS:   16 16:16:41      -40.179202        0.3358
BFGS:   17 16:16:41      -40.183081        0.2914
BFGS:   18 16:16:41      -40.186760        0.2267
BFGS:   19 16:16:41      -40.190663        0.1586
BFGS:   20 16:16:41      -40.197912        0.1717
BFGS:   21 16:16:41      -40.202932        0.1488
BFGS:   22 16:16:41      -40.204997        0.0943
BFGS:   23 16:16:41      -40.205355        0.0711
BFGS:   24 16:16:41      -40.205670        0.0493
BFGS:   25 16:16:41      -40.206150        0.0268
BFGS:   26 16:16:41      -40.206437        0.0145
BFGS:   27 16:16:41      -40.206509        0.0050
BFGS:   28 16:16:41      -40.206514        0.0009
BFGS:   29 16:16:41      -40.206514        0.0000
BFGS:   30 16:16:42      -40.206514        0.0000
BFGS:   31 16:16:42      -40.206514        0.0000
BFGS:   32 16:16:42      -40.206514        0.0000
Minimization converged after 32 steps.
Maximum force component: 4.150108873148418e-09 eV/Angstrom
Maximum stress component: 1.7129967456134513e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[0.00000000e+00 5.75448317e-01 2.50000000e-01]
 [0.00000000e+00 4.24551683e-01 7.50000000e-01]
 [5.00000000e-01 7.54483167e-02 2.50000000e-01]
 [5.00000000e-01 9.24551683e-01 7.50000000e-01]
 [1.08108746e-36 8.52753864e-01 2.50000000e-01]
 [8.22662375e-37 1.47246136e-01 7.50000000e-01]
 [5.00000000e-01 3.52753864e-01 2.50000000e-01]
 [5.00000000e-01 6.47246136e-01 7.50000000e-01]]
cellpar =  Cell([[3.427430806535198, -1.5040672600507218e-36, 0.0], [-4.026581747543276e-36, 10.558411438951815, 0.0], [0.0, 0.0, 4.114948406446946]])
forces =  [[ 1.40729410e-45 -3.69017472e-09 -1.29844877e-28]
 [-1.40729410e-45  3.69017472e-09  2.07751803e-28]
 [ 1.40729410e-45 -3.69017472e-09 -1.03875902e-28]
 [-1.40729410e-45  3.69017472e-09  2.07751803e-28]
 [-1.58269572e-45  4.15010887e-09  0.00000000e+00]
 [ 4.32602587e-29 -4.15010887e-09  5.19379508e-29]
 [-1.58269572e-45  4.15010887e-09  0.00000000e+00]
 [ 1.58269572e-45 -4.15010887e-09  1.29844877e-28]]
stress =  [ 5.31377392e-11 -1.44283803e-10  1.71299675e-10  0.00000000e+00
  0.00000000e+00  5.42438796e-46]
energy per atom =  -5.025814253437017
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0