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<div class="moz-cite-prefix">If SRC_mixer/mixer.F of Wien2k 13.1 is
opened in a text editor, it looks like :RTO is printed by line
795.<br>
<br>
Line 792 seems new:<br>
<br>
if(.not.useatoms)then<br>
<br>
This if statement looks like it might not allow printing of :RTO
for certain mixing algorithms:<br>
<br>
MSRxa, where x = 1 or 2<br>
MSECa<br>
MSECb<br>
<br>
:RTO is likely printed for any of the other algorithms (described
in the UG or SRC_mixer/README_6.0.pdf) set in case.inm.<br>
<br>
On 10/14/2013 2:35 PM, Yamiel Abreu Alfonso wrote:<br>
</div>
<blockquote cite="mid:525C5592.504@ceaden.edu.cu" type="cite">
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<p class="MsoNormal"><span lang="EN-CARRIBEAN">Hello WIEN2k Users:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN"><o:p> </o:p>I am
using WIEN2k 13.1 to calculate hyperfine parameters in
semiconductors samples and I use the related values outputs:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN">:EFG<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN">:ETA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN">:HFF<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN">:RTO<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN"><o:p> </o:p>I
recently updated to the last WIEN2k version (13.1) and the
parameter :RTO is not present in the case.scf file after a
complete SCF calculation.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN"><o:p> </o:p>Did
that parameter name change? <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN"> I should set other
options to get that parameter value?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN"><o:p> </o:p>I
checked the UserGuide and it is still mentioned in the section
"4.4 The “history“ file case.scf".<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN">:RTOxx<span
style="mso-spacerun:yes"> </span>Density for atom xx at
the nucleus (first radial mesh point)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN"><o:p> </o:p>So, it
is strange that is not present in the case.scf file.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN"><o:p> </o:p>Any
comment or answer is really appreciated.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN"><o:p> </o:p>Best
regards.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-CARRIBEAN"><o:p> </o:p>Yamiel.</span></p>
</blockquote>
<br>
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