<div dir="ltr"><div><div>thanks a lot for your prompt reply. <br><br></div>sincere regards<br></div>Susanta<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Oct 2, 2013 at 12:15 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I have a basic question regarding the hyperfine field calculations.<br>
Although we get the core and valence contribution (orbital and<br>
spin-dipolar in u+so cases) to the hyperfine fields, how do I get the<br>
shell decomposed values; i.e. 1s, 2s, 3s etc values.<br>
<br>
Bluger and company have calculated the shell decomposed values (PRB<br>
35, 3271 (1987)). Is it possible to get details about these<br>
contributions from Wien2k also ? If yes then how ? Which standard<br>
files contains information regarding these values ?<br>
</blockquote>
<br></div>
It is possible with wien2k, we did such an analysis several years ago (<a href="http://dx.doi.org/10.1103/PhysRevB.74.014409" target="_blank">http://dx.doi.org/10.1103/<u></u>PhysRevB.74.014409</a> , Tab. VII). This information is not in the standard output files, however. I don't remember how exactly we did it, probably by inserting some extra write statements in the loop that leads to :HFFxxx.<br>
<br>
I suggest you look into the source code of mixer for the place where :HFF is written to case.scfm (unit 21), and work backwards from there on to find the loop where it sums over the different shells.<br>
<br>
Stefaan<br>
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