[xcrysden] Difficulties in selecting the bands to render the Fermi surface in WIEN2k interface

Tone Kokalj tone.kokalj at ijs.si
Tue Oct 6 13:11:58 CEST 2015


On Wed, 2015-09-30 at 17:07 +0800, lung Fermin wrote:
> Dear Xcrysden community,
> 
> I want to render the Fermi surface of a system containing a few
> hundreds of atoms. The case.output1 from WIEN2k gives 2813 bands.  In
> the pop up window of "Select bands" in Xcrysden, the tick boxes of
> different band numbers are merely resolved and they appears like
> Band number: 2185
> Band number: 1
> Band number: 2186
> Band number: 2

I was able to reproduce this problem when the number of bands is
several thousands. It seems to be some issue of the Tk (it cannot
handle so many check-buttons in a single row).

I made a workaround: when the numbers of bands is larger than 500, the
band-selection buttons are now arranged in a more convenient matrix
form.

Please try the current fix and let me know if it works for you, i.e.,
copy the attached file "wnFS.tcl" into $XCRYSDEN_TOPDIR/Tcl/fs/
subdirectory.

Best regards,
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html

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