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 15:41:25      -73.807236         0.608823
BFGS:    1 15:41:25      -73.841157         0.560124
BFGS:    2 15:41:25      -73.929195         0.290997
BFGS:    3 15:41:25      -73.931139         0.251401
BFGS:    4 15:41:25      -73.933333         0.200174
BFGS:    5 15:41:25      -73.937187         0.110379
BFGS:    6 15:41:25      -73.941022         0.149369
BFGS:    7 15:41:25      -73.943390         0.151226
BFGS:    8 15:41:25      -73.944568         0.131480
BFGS:    9 15:41:25      -73.945926         0.098634
BFGS:   10 15:41:25      -73.948061         0.065708
BFGS:   11 15:41:25      -73.950151         0.049065
BFGS:   12 15:41:25      -73.951115         0.017561
BFGS:   13 15:41:25      -73.951275         0.005265
BFGS:   14 15:41:25      -73.951282         0.000525
BFGS:   15 15:41:25      -73.951282         0.000036
BFGS:   16 15:41:25      -73.951282         0.000006
BFGS:   17 15:41:25      -73.951282         0.000001
BFGS:   18 15:41:25      -73.951282         0.000000
BFGS:   19 15:41:25      -73.951282         0.000000
Minimization converged after 19 steps.
Maximum force component: 1.2313589593616077e-09 eV/Angstrom
Maximum stress component: 3.4953069939210104e-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]
 [3.85185989e-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 4.50158735e-35]
 [3.31670058e-01 1.68329942e-01 1.35047621e-35]
 [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([[6.475853917484608, -4.477529098373329e-36, 4.60012277318608e-32], [-3.5690316773621544e-36, 6.475853917484613, 2.830807237510801e-19], [3.3295603785325194e-33, 2.20438425902912e-19, 5.34791894745655]])
forces =  [[-1.99552656e-32  1.37974518e-68 -1.41752227e-64]
 [-1.99552656e-32 -3.39639172e-52 -8.23977379e-33]
 [ 1.99552656e-32 -5.09458758e-51 -1.23596607e-31]
 [ 1.99552656e-32  7.64188138e-52  1.85394910e-32]
 [-1.23135896e-09 -1.23135896e-09 -5.38267215e-29]
 [ 1.23135896e-09  1.23135896e-09  5.38267215e-29]
 [ 1.23135896e-09 -1.23135896e-09 -5.38267215e-29]
 [-1.23135896e-09  1.23135896e-09  5.38267215e-29]
 [ 1.23135896e-09 -1.23135896e-09 -5.38267215e-29]
 [-1.23135896e-09  1.23135896e-09  5.38102420e-29]
 [-1.23135896e-09 -1.23135896e-09 -5.38184817e-29]
 [ 1.23135896e-09  1.23135896e-09  5.38267215e-29]]
stress =  [8.49122702e-12 8.49122702e-12 3.49530699e-11 5.26779554e-27
 9.55444040e-45 1.75278736e-60]
energy per atom =  -6.1626067987896045
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0