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_MendelevKramerHao_2012_NiZr__MO_149104665840_005
==== 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 13:41:55      -73.542574        0.5077
BFGS:    1 13:41:55      -73.570063        0.4342
BFGS:    2 13:41:55      -73.648227        0.0487
BFGS:    3 13:41:55      -73.648756        0.0532
BFGS:    4 13:41:55      -73.648916        0.0529
BFGS:    5 13:41:55      -73.649563        0.0551
BFGS:    6 13:41:55      -73.650513        0.0594
BFGS:    7 13:41:55      -73.651695        0.0633
BFGS:    8 13:41:55      -73.652380        0.0612
BFGS:    9 13:41:55      -73.652628        0.0544
BFGS:   10 13:41:55      -73.652737        0.0468
BFGS:   11 13:41:55      -73.652898        0.0314
BFGS:   12 13:41:55      -73.653060        0.0114
BFGS:   13 13:41:55      -73.653137        0.0048
BFGS:   14 13:41:55      -73.653149        0.0012
BFGS:   15 13:41:55      -73.653150        0.0002
BFGS:   16 13:41:55      -73.653150        0.0000
BFGS:   17 13:41:55      -73.653150        0.0000
BFGS:   18 13:41:55      -73.653150        0.0000
BFGS:   19 13:41:55      -73.653150        0.0000
Minimization converged after 19 steps.
Maximum force component: 1.7902840013434366e-09 eV/Angstrom
Maximum stress component: 1.486185130661302e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[1.47672095e-34 0.00000000e+00 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]
 [8.30430372e-01 3.30430372e-01 3.64412606e-35]
 [1.69569628e-01 6.69569628e-01 0.00000000e+00]
 [6.69569628e-01 8.30430372e-01 0.00000000e+00]
 [3.30430372e-01 1.69569628e-01 0.00000000e+00]
 [1.69569628e-01 3.30430372e-01 5.00000000e-01]
 [8.30430372e-01 6.69569628e-01 5.00000000e-01]
 [3.30430372e-01 8.30430372e-01 5.00000000e-01]
 [6.69569628e-01 1.69569628e-01 5.00000000e-01]]
cellpar =  Cell([[6.4680506881377, 3.827154644049354e-37, 6.98426022157782e-33], [1.7984518918714646e-37, 6.468050688137699, -4.2518091088970204e-18], [-1.4166460840408011e-36, -3.4456787471250936e-18, 5.285025580771734]])
forces =  [[-1.24570125e-32 -6.37069044e-50  9.77144546e-32]
 [-4.98280500e-33 -2.94833269e-70 -5.38047836e-66]
 [ 1.49484150e-32  1.06178174e-49 -1.62857424e-31]
 [ 4.98280500e-33  1.06178174e-50 -1.62857424e-32]
 [-1.79028400e-09 -1.79028400e-09  1.17685417e-27]
 [ 1.79028400e-09  1.79028400e-09 -1.17684602e-27]
 [ 1.79028400e-09 -1.79028400e-09  1.17685875e-27]
 [-1.79028400e-09  1.79028400e-09 -1.17685519e-27]
 [ 1.79028400e-09 -1.79028400e-09  1.17684501e-27]
 [-1.79028400e-09  1.79028400e-09 -1.17685315e-27]
 [-1.79028400e-09 -1.79028400e-09  1.17685111e-27]
 [ 1.79028400e-09  1.79028400e-09 -1.17684501e-27]]
stress =  [-1.48618513e-10 -1.48618513e-10 -3.24724220e-11 -5.89153646e-27
  3.60578603e-34  6.54204995e-50]
energy per atom =  -6.137762486597787
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0