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, -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120730/c4abd12a/attachment.htm>