element(s):
['Ni', 'Zr']
AFLOW prototype label:
AB2_tI12_140_a_h
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:
['6.4903', '0.80911514', '0.83663524']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Zr']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.83663524 0.33663524 0.        ]]
spacegroup =  140
cell =  [[6.4903, 0, 0], [0, 6.4903, 0], [0, 0, 5.2514]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:39:57      -74.307992         0.465829
BFGS:    1 15:39:57      -74.318800         0.445340
BFGS:    2 15:39:57      -74.378028         0.311083
BFGS:    3 15:39:57      -74.401892         0.183196
BFGS:    4 15:39:58      -74.406278         0.157654
BFGS:    5 15:39:58      -74.415124         0.080892
BFGS:    6 15:39:58      -74.416909         0.023285
BFGS:    7 15:39:58      -74.417146         0.012724
BFGS:    8 15:39:58      -74.417156         0.015053
BFGS:    9 15:39:59      -74.417167         0.016596
BFGS:   10 15:39:59      -74.417199         0.018856
BFGS:   11 15:39:59      -74.417259         0.019575
BFGS:   12 15:40:00      -74.417352         0.015833
BFGS:   13 15:40:00      -74.417424         0.007472
BFGS:   14 15:40:00      -74.417448         0.002485
BFGS:   15 15:40:01      -74.417450         0.000279
BFGS:   16 15:40:01      -74.417450         0.000030
BFGS:   17 15:40:01      -74.417450         0.000002
BFGS:   18 15:40:02      -74.417450         0.000000
BFGS:   19 15:40:02      -74.417450         0.000000
Minimization converged after 19 steps.
Maximum force component: 7.856232233262722e-13 eV/Angstrom
Maximum stress component: 1.596684272594211e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[3.60152711e-34 0.00000000e+00 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [0.00000000e+00 1.91987685e-33 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]
 [8.38395668e-01 3.38395668e-01 0.00000000e+00]
 [1.61604332e-01 6.61604332e-01 0.00000000e+00]
 [6.61604332e-01 8.38395668e-01 4.76194220e-33]
 [3.38395668e-01 1.61604332e-01 0.00000000e+00]
 [1.61604332e-01 3.38395668e-01 5.00000000e-01]
 [8.38395668e-01 6.61604332e-01 5.00000000e-01]
 [3.38395668e-01 8.38395668e-01 5.00000000e-01]
 [6.61604332e-01 1.61604332e-01 5.00000000e-01]]
cellpar =  Cell([[6.420178271680831, 3.6780450838939284e-36, 3.047556550621598e-31], [4.153580398616938e-36, 6.420178271680834, -1.222517792059214e-16], [7.682310153943538e-33, -9.933092299704535e-17, 5.176858992943681]])
forces =  [[ 7.41888815e-33  9.89185087e-33 -7.97621420e-33]
 [-1.18236737e-65  1.97837017e-32 -7.97621420e-33]
 [ 1.18300733e-65 -9.89185087e-33  7.97621420e-33]
 [ 1.18300733e-65 -9.89185087e-33  7.97621420e-33]
 [-7.85623223e-13 -7.85623223e-13  1.49596838e-29]
 [ 7.85623223e-13  7.85623223e-13 -1.49437314e-29]
 [ 7.85623223e-13 -7.85623223e-13  1.49437314e-29]
 [-7.85623223e-13  7.85623223e-13 -1.49596838e-29]
 [ 7.85623223e-13 -7.85623223e-13  1.49437314e-29]
 [-7.85623223e-13  7.85623223e-13 -1.49596838e-29]
 [-7.85623223e-13 -7.85623223e-13  1.49596838e-29]
 [ 7.85623223e-13  7.85623223e-13 -1.49437314e-29]]
stress =  [-1.59668427e-11 -1.59668427e-11  1.34477970e-12 -1.36628080e-27
 -4.63571843e-34  5.47308070e-50]
energy per atom =  -6.201454182592015
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Skipping parameter set 0 because of error while adding or validating property:
 
ERROR(@kim_property_modify): input value "Khatyrkite" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop".
No parameter sets in this group successfully added a property instance. Skipping this group.