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<div class="moz-cite-prefix">What large values did you use in
xcrysden for the multiplier and k-points? Someone else might be
able to comment on whether you can use smaller values and still
get accurate results.<br>
<br>
I see your posts on the xcrysden mailing list:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/pipermail/xcrysden/2012-July/001215.html">http://www.democritos.it/pipermail/xcrysden/2012-July/001215.html</a><br>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/pipermail/xcrysden/2012-July/001223.html">http://www.democritos.it/pipermail/xcrysden/2012-July/001223.html</a><br>
<br>
From the posts, it looks like the number of k-points you used is
possibly greater than 99672. You currently cannot use<br>
<br>
multipiler*k-points > 5-digits (i.e., 99,999)<br>
<br>
If the larger outputted values are really needed, it could
probably be done by changing all the "4I5" to say "4I8" in
F/kPath.f that is in the xcrysden source package
(xcrysden-1.5.53.tar.gz). However, you have to compile the
xcrysden code. There are some useful instructions on the web for
compiling the xcrysden source in Debian or Ubuntu
(<a class="moz-txt-link-freetext" href="https://sites.google.com/site/jamesanalytis/xcrysden-in-ubuntu-10-04">https://sites.google.com/site/jamesanalytis/xcrysden-in-ubuntu-10-04</a>),
but have not seen for other Linux distributions if one wants to
attempt it.<br>
<br>
Since your not quite a "linux guy", you will probably want to send
your struct file (while providing also the multiplier and k-points
value used) to Tone as requested on the xcrysden mailing list so
that a linux binary package with changes can be provided if
needed.<br>
<br>
On 7/29/2012 7:54 PM, محمد ارشد فرحان wrote:<br>
</div>
<blockquote
cite="mid:CAJsv6t=PZ5rjCy9i5f8apBLZqAeR=_P7LJH47BTLncPjRis3Mg@mail.gmail.com"
type="cite">
<div>Dear Prof. Lawrance & Gavin-Abo, </div>
<div> </div>
<div>i've not tested the latest version of Wien2k but, let me
mention one more place where real*4 are used that is in the
creation of case.klist_band. </div>
<div>
</div>
<div>for any complicated coordinate in the k-path (mainly in
monoclinic systems) by using Xcrysden, the multiplier goes
shooting high and coordinate value exceeds real*4 consequently
printing <strong><font size="4">****</font></strong> in places
of k-point coordinates in case.klist_band file. </div>
<div> </div>
<div>the XcrySden developers claim it to be on part of
Wien2k where it insists on real value but restricts it to 4
digits.</div>
<div> </div>
<div>if possible, please also look into it and of-course suggest
me a solution as i'm quite not a linux guy.</div>
<div> </div>
<div>regards,</div>
<div> </div>
</blockquote>
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