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_WilsonMendelev_2015_NiZr__MO_306032198193_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 13:33:27      -73.807236         0.608823
BFGS:    1 13:33:27      -73.841157         0.560124
BFGS:    2 13:33:27      -73.929195         0.290997
BFGS:    3 13:33:27      -73.931139         0.251401
BFGS:    4 13:33:27      -73.933333         0.200174
BFGS:    5 13:33:27      -73.937187         0.110379
BFGS:    6 13:33:27      -73.941022         0.149369
BFGS:    7 13:33:27      -73.943390         0.151226
BFGS:    8 13:33:27      -73.944568         0.131480
BFGS:    9 13:33:27      -73.945926         0.098634
BFGS:   10 13:33:27      -73.948061         0.065708
BFGS:   11 13:33:27      -73.950151         0.049065
BFGS:   12 13:33:27      -73.951115         0.017561
BFGS:   13 13:33:27      -73.951275         0.005265
BFGS:   14 13:33:27      -73.951282         0.000525
BFGS:   15 13:33:27      -73.951282         0.000036
BFGS:   16 13:33:27      -73.951282         0.000006
BFGS:   17 13:33:27      -73.951282         0.000001
BFGS:   18 13:33:27      -73.951282         0.000000
BFGS:   19 13:33:27      -73.951282         0.000000
Minimization converged after 19 steps.
Maximum force component: 1.231354939911175e-09 eV/Angstrom
Maximum stress component: 3.4955073197228325e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[0.00000000e+00 0.00000000e+00 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [3.69319156e-34 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]
 [8.31670058e-01 3.31670058e-01 0.00000000e+00]
 [1.68329942e-01 6.68329942e-01 0.00000000e+00]
 [6.68329942e-01 8.31670058e-01 1.08038096e-34]
 [3.31670058e-01 1.68329942e-01 0.00000000e+00]
 [1.68329942e-01 3.31670058e-01 5.00000000e-01]
 [8.31670058e-01 6.68329942e-01 5.00000000e-01]
 [3.31670058e-01 8.31670058e-01 5.00000000e-01]
 [6.68329942e-01 1.68329942e-01 5.00000000e-01]]
cellpar =  Cell([[6.475853917484613, -5.4857249335147607e-36, 4.5874503771968e-33], [-4.2198000963578125e-36, 6.4758539174846135, -1.285508068429977e-18], [-1.034789875114153e-32, -1.0962537824554628e-18, 5.347918947456552]])
forces =  [[ 1.99552656e-32  1.18233247e-50 -5.76784165e-32]
 [ 1.99552656e-32  3.37809278e-51 -1.64795476e-32]
 [-1.99552656e-32 -1.18233247e-50  5.76784165e-32]
 [-1.99552656e-32  5.06713917e-51 -2.47193214e-32]
 [-1.23135494e-09 -1.23135494e-09  2.44450145e-28]
 [ 1.23135494e-09  1.23135494e-09 -2.44425426e-28]
 [ 1.23135494e-09 -1.23135494e-09  2.44417186e-28]
 [-1.23135494e-09  1.23135494e-09 -2.44450145e-28]
 [ 1.23135494e-09 -1.23135494e-09  2.44433666e-28]
 [-1.23135494e-09  1.23135494e-09 -2.44450145e-28]
 [-1.23135494e-09 -1.23135494e-09  2.44450145e-28]
 [ 1.23135494e-09  1.23135494e-09 -2.44417186e-28]]
stress =  [ 8.49325119e-12  8.49325119e-12  3.49550732e-11 -7.19567487e-28
 -6.67328806e-35 -6.22858871e-52]
energy per atom =  -6.162606798789604
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0