<div dir="ltr">thanks a lot for your suggestion.<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Oct 2, 2013 at 5:52 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It can be done only in a bit tedious way.<br>
<br>
After an scf calculation, modify case.inc and put only the desired core state (e.g 1s) for your atom of interest.<br>
x lcore -up / -dn<br>
x mixer<br>
and check the core contribution in scfm.<br>
<br>
Then redo it with 1s + 2s, ....<br>
<br>
Remember, at the end if this procedure, your case.clmsum file will be very wrong, so restore the saved calculation before continuing.<br>
<br>
Am 02.10.2013 08:27, schrieb susanta mohanta:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prof. Stefaan Cottenier and wien2k user,<br>
<br>
I have a basic question regarding the hyperfine field calculations.<br>
Although we<br>
get the core and valence contribution (orbital and spin-dipolar in u+so<br>
cases) to<br>
the hyperfine fields, how do I get the shell decomposed values; i.e. 1s,<br>
2s, 3s etc values.<br>
<br>
Bluger and company have calculated the shell decomposed values (PRB 35,<br>
3271 (1987)). Is<br>
it possible to get details about these contributions from Wien2k also ?<br>
If yes then how ?<br>
Which standard files contains information regarding these values ?<br>
<br>
Any suggestion in this regard will be highly useful.<br>
Thanking you in advance.<br>
<br>
Susanta<br>
<br>
<br></div></div><div class="im">
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
<br>
</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
+43-1-5880115671</font></span><div class="HOEnZb"><div class="h5"><br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
</div></div></blockquote></div><br></div>