<div class="MsoNormal"><span style="" lang="DE">Dear WIEN2k community,<br> At a site with cubic point group, electric field gradient is zero.<o:p></o:p></span></div> <div class="MsoNormal"><span style="" lang="DE">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 </span>m-3m.</div> <div class="MsoNormal"><span style="" lang="DE">However, I have found for the above atom a non-zero EFG after including spin-orbit coupling:<o:p></o:p></span></div> <div class="MsoNormal"><span style="" lang="DE">:EFG001:<span style=""> </span>EFG<span style=""> </span>=<span style=""> </span>0.08163<span style=""> </span>*10**21<span style="">
</span>V / m**2<o:p></o:p></span></div> <div class="MsoNormal"><o:p> </o:p></div> <div class="MsoNormal">I have then, as you can see below, observed that the symmetry has not reduced yet:</div> <div class="MsoNormal">:PCS001: PARTIAL CHARGES SPHERE =<span style=""> </span>1 S,P,D,F,<span style=""> </span>D-EG,D-T2G</div> <div class="MsoNormal"><o:p> </o:p></div> <div class="MsoNormal">: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</div> <div class="MsoNormal">: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</div> <div class="MsoNormal"><o:p> </o:p></div> <div class="MsoNormal">Thanks to any comments.<br> </div> <div class="MsoNormal"><o:p> </o:p></div> <pre>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.<br><br><tt><o:p></o:p></tt></pre> <BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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