[Wien] hexagonal str

[Saeid Jalali]

> I'm trying to calculate TiNi3 electronic structure. From
> Metal Reference book  I found that it has hexagonal
> structure with symmetry P63/mmc (struct file is  attached),
> lattice parameters a=5.10 A and c=8.30 A, atomic positions
> were  presented too. But with common RMT radii I can't pass
> through the nn  distance. The smaller  RMT (1.35 for Ni and
> Ti is sufficient for NN) leads to  the large core leakage
> (about 0.064 on Ni).

If we accept that your structure file is correct (I did not check
it), and the only problem is getting rid of the leakage, then
using your suggested RMT=1.35 (for choosing the best RMT's see
the first link of the FAQ from http://www.wien2k.at/reg_user/faq/
) the following *.outputst result

  1S      -357.77447     -357.77517
  2S       -39.45104      -39.41181
  2P*      -32.91822      -32.88836
  2P       -32.49428      -32.46375
  3S        -4.64655       -4.51846
  3P*       -2.93219       -2.80515
  3P        -2.88387       -2.75695
  3D*       -0.35537       -0.24623
  4S        -0.34291       -0.30664
-------------------------------------
  1S      -603.42553     -603.42558
  2S       -72.16498      -72.08422
  2P*      -62.93715      -62.87770
  2P       -61.65317      -61.59173
  3S        -8.23248       -8.06672
  3P*       -5.42554       -5.26238
  3P        -5.26271       -5.10086
  3D*       -0.72689       -0.58170
  3D        -0.70905       -0.56451
  4S        -0.42700       -0.40117
----------------------------------------
shows that -8.3 Ry is enough for the Separation Energy to
disappear the leakage warning.


Sincerely yours,
S. Jalali.

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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.  :+98-0311-793 2435
Office         :+98-0311-793 2430
Fax No.        :+98-0311-793 2409
E-mail: sjalali at phys.ui.ac.ir
WWW: http://www.ui.ac.ir
URL: http://sci.ui.ac.ir/physics/physics.htm
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