[Wien] Non-zero :EFG at cubic point group!

[Saeid Jalali]

    Dear WIEN2k community,
  At a site with cubic  point group, electric field gradient is zero.
      As I expected, I  have found nothing for the :EFG001 parameter using grep linux command, since  the point group of my first atom in the case.struct is m-3m.
          However, I have  found for the above atom a non-zero EFG after including spin-orbit coupling:
      :EFG001:                         EFG         =      0.08163   *10**21  V / m**2
       
      I have then, as you can see below, observed that the  symmetry has not reduced yet:
      :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
       
      :QTL001_up: 0.9684 2.6019 5.3193 0.7528 0.0000 0.0000 0.0000  2.1118 3.2075 0.0000 0.0000 0.0000
      :QTL001_dn: 0.9675 2.5964 5.3005 0.1819 0.0000 0.0000 0.0000  2.1067 3.1938 0.0000 0.0000 0.0000
       
      Thanks to any comments.
  
       
      
NB: Here I would take the opportunity to make a little bit modification on my last posted problem, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007639.html, where I wrote delta(d) formula at the top of e-mail. The sing of the last term, d_z2, has to be reversed. This cannot fix my last problem since all the data (unfortunately!) was computed using the correct formula. This means that I am still looking forward to hearing from you on that respect as well, since my last problem still survives.


  

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             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
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