<div>actually, i used only 300 k-points and this specific problem arose when i tried to select k-path for band structure calculations.</div><div>my system has monoclinic symmetry so there are a couple of special points in k-path i wanted to adopt with coordinates like (0.64xxx, 0.32xxx, 0.5). i selected the total number of divisions (k-points) of this path again 300.</div>
<div>the code insists on having an integer coordinate with a multiplier. for 300 k-points, the multiplier was quite large and the integer coordinates printed in case.klist_band file were <strong><font size="4">****</font></strong>.</div>
<div> </div><div>Prof. Tone asked for my structure file and he too got into same error. Let me copy - paste his reply:</div><div> </div><div><pre style="color:rgb(42,42,42);text-transform:none;line-height:17px;text-indent:0px;letter-spacing:normal;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255)">
"On Mon, 2012-07-16 at 17:37 +0900, محمد ارشد فرحان wrote:<br style="line-height:17px">> here are the .struct file and complete .klist_band file.<span class="Apple-converted-space"> </span><br style="line-height:17px">
> i tried to solve this problem by making separate kpath klist files for<br style="line-height:17px">> every two points. the idea was to join them manually & use different<br style="line-height:17px">> multipliers for different path.<br style="line-height:17px">
<br style="line-height:17px">Yes, you are right. I could reproduce your problems. I believe that the<br style="line-height:17px">problem is due to Wien2K. Your case is a nasty case for Wien2K. Why?<br style="line-height:17px">
Because it insist on representing the real number (rational number)<br style="line-height:17px">as the fraction p/q of two integers with a fixed format. As your case is<br style="line-height:17px">not a high symmetry case, the p & q numbers are simple too large and the<br style="line-height:17px">
stars (****) are displayed.<br style="line-height:17px"><br style="line-height:17px">As a work-around: you could use the coordinates of special k-points as<br style="line-height:17px">given by xcrysden, and then you need to construct out of that<br style="line-height:17px">
semi-manually a klist file suitable for Wien2K (this would involve some<br style="line-height:17px">manual editing + some small scripting to interpolate points between<br style="line-height:17px">pairs of special k-points).<br style="line-height:17px">
<br style="line-height:17px">Regards. Tone<br style="line-height:17px"><br style="line-height:17px">--<span class="Apple-converted-space"> </span><br style="line-height:17px">Anton Kokalj<br style="line-height:17px">J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia<span class="Apple-converted-space"> </span><br style="line-height:17px">
(tel: +386-1-477-3523 // fax:+386-1-477-3822)"<br style="line-height:17px"></pre></div><div>so, therefore i thought may be it is due to same problem you guys are discussing, & just pushed my mail . . . . ;D</div>
<div> </div><div>any way, thnx. for ur reply.</div><div> </div><div>M. Arshad Farhan</div><div> </div><div><br><br> </div><div class="gmail_quote">On Mon, Jul 30, 2012 at 3:32 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br>
<blockquote style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid" class="gmail_quote">
<div text="#000000" bgcolor="#FFFFFF">
<div>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 href="http://www.democritos.it/pipermail/xcrysden/2012-July/001215.html" target="_blank">http://www.democritos.it/pipermail/xcrysden/2012-July/001215.html</a><br>
<a href="http://www.democritos.it/pipermail/xcrysden/2012-July/001223.html" target="_blank">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 href="https://sites.google.com/site/jamesanalytis/xcrysden-in-ubuntu-10-04" target="_blank">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 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>
</div>
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<br></blockquote></div><br><br clear="all"><br>-- <br><b><u>محمد ارشد فرحان</u></b><br>Dept of Chemistry,<br>Pohang Univ of Sci & Tech<br>Pohang, Republic of Korea<br><br>