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First guess (assuming everything is numerically converged): do you
consider the same electrons as valence electrons both in vasp and
wien2k ? It could happen that a 'semicore' state is taken as valence
in wien2k and core in vasp. As long as the EFG contribution of these
states are small, wien2k and vasp will show no differences. But if
you hit a crystal structure where these states have a larger EFG
contribution, then the differences will show up.<br>
<br>
You can find out whether or not this is the case by (1) explicitly
taking the same core/valence assignment in both codes, or (2)
examining the contribution to the EFG of all different oribitals (or
regions of the DOS). See <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/faq/efg2.pdf">http://www.wien2k.at/reg_user/faq/efg2.pdf</a>
(top of page 9) for the procedure to follow in wien2k.<br>
<br>
No warranty, just a guess...<br>
<br>
Stefaan<br>
<br>
<br>
<div class="moz-cite-prefix">Op 14/09/2015 om 15:53 schreef Muhammad
Sajjad:<br>
</div>
<blockquote
cite="mid:CA+9d70Xv9iD11OBCfa98GcRMOpj3e9vUoupXL5_qFvYfffsFaw@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Users
<div><br>
</div>
<div>I run some test calculations for EFG values for different
compounds (Sc2O3, In, SmCo5). Their EFG values (computed with
VASP) are in agreement with that of previous values. Then I
computed the EFG values with WIEN2K and are in strong
agreement with previous as well as VASP values.</div>
<div><br>
</div>
<div><br>
</div>
<div>But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not
agree with that of VASP values (no previous study available).
Actually for Ge and O they agree <b><font color="#ff0000">but
for Co and Ba WIEN2K computed values are almost double</font></b>.
Could you please guide me where the problem is? I am drawing a
table containing the EFG values and also attaching the
structure file.</div>
<div>
<table width="366" cellpadding="4" cellspacing="0">
<colgroup><col width="182"> <col width="166"> </colgroup><tbody>
<tr valign="TOP">
<td style="border-top-width:1px;border-style:solid none
solid
solid;border-top-color:rgb(0,0,0);border-bottom-width:1px;border-bottom-color:rgb(0,0,0);border-left-width:1px;border-left-color:rgb(0,0,0);padding:0.04in
0in 0.04in 0.04in" width="182">
<p>WIEN2K calculated values</p>
</td>
<td style="border:1px solid rgb(0,0,0);padding:0.04in"
width="166">
<p>VASP calculated values </p>
</td>
</tr>
<tr valign="TOP">
<td style="border-style:none none solid
solid;border-bottom-width:1px;border-bottom-color:rgb(0,0,0);border-left-width:1px;border-left-color:rgb(0,0,0);padding:0in
0in 0.04in 0.04in" width="182">
<p> V_zz (V/m<sup>2</sup>)</p>
<p>Co1 13.22 </p>
<p>Co2 13.20 </p>
<p> </p>
<p> Ba -15.02 </p>
<p> </p>
<p> Ge 7.49</p>
<p> </p>
<p> O1 9.32</p>
<p> </p>
<p> O2 9.93</p>
<p> </p>
<p> O3 9.42</p>
</td>
<td style="border-style:none solid
solid;border-bottom-width:1px;border-bottom-color:rgb(0,0,0);border-left-width:1px;border-left-color:rgb(0,0,0);border-right-width:1px;border-right-color:rgb(0,0,0);padding:0in
0.04in 0.04in" width="166">
<p> V_zz (V/m<sup>2</sup>)</p>
<p>Co1 5.97 </p>
<p>Co2 5.97 </p>
<p> </p>
<p> Ba -8.55 </p>
<p> </p>
<p> Ge 7.54</p>
<p> </p>
<p> O1 9.73</p>
<p> </p>
<p> O2 10.35</p>
<p> </p>
<p> O3 9.00</p>
</td>
</tr>
</tbody>
</table>
</div>
<div><br>
</div>
<div><br clear="all">
<div><br>
</div>
<div class="gmail_signature">
<div dir="ltr">
<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
</div>
</div>
</div>
</div>
<br>
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<br>
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</pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Stefaan Cottenier
Center for Molecular Modeling (CMM) &
Department of Materials Science and Engineering (DMSE)
Ghent University
Technologiepark 903
BE-9052 Zwijnaarde
Belgium
<a class="moz-txt-link-freetext" href="http://molmod.ugent.be">http://molmod.ugent.be</a>
<a class="moz-txt-link-freetext" href="http://www.ugent.be/ea/dmse/en">http://www.ugent.be/ea/dmse/en</a>
email: <a class="moz-txt-link-abbreviated" href="mailto:stefaan.cottenier@ugent.be">stefaan.cottenier@ugent.be</a>
my conference talks on Youtube: <a class="moz-txt-link-freetext" href="http://goo.gl/P2b1Hs">http://goo.gl/P2b1Hs</a></pre>
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