[Wien] xcrysden large multipler k-points

[Gavin Abo]

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.

I see your posts on the xcrysden mailing list:

http://www.democritos.it/pipermail/xcrysden/2012-July/001215.html
http://www.democritos.it/pipermail/xcrysden/2012-July/001223.html

 From the posts, it looks like the number of k-points you used is 
possibly greater than 99672.  You currently cannot use

multipiler*k-points > 5-digits (i.e., 99,999)

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 
(https://sites.google.com/site/jamesanalytis/xcrysden-in-ubuntu-10-04), 
but have not seen for other Linux distributions if one wants to attempt it.

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.

On 7/29/2012 7:54 PM, ???? ???? ????? wrote:
> Dear Prof. Lawrance & Gavin-Abo,
> 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.
> 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 ****** in places 
> of k-point coordinates in case.klist_band file.
> the XcrySden developers claim it to be on part of Wien2k where it 
> insists on real value but restricts it to 4 digits.
> if possible, please also look into it and of-course suggest me a 
> solution as i'm quite not a linux guy.
> regards,
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