[xcrysden] Xcrysden Bug for 2D Fermi Surface Plot

[Zhenhua Zeng]

Dear all,

I found a bug for Fermi Surface plot in 2D brillouin zone. I will explait it below.

For 3D brillouin zone with k-point grid sample (Nx*Ny*Nz) and N>2,  there no problem at all.
However for a 2D  surface brillouin zone with k-point grid such as (8x8x2) for (8x8x1) in which
Nz <3, then xcrysten will give the following error:
---------------------------------------------------
/home/zengzh/Source/XCrySDen-1.5.17-src-all/xcrysden: line 211:  6096 Segmentation fault      
${XCRYSDEN_TOPDIR}/bin/xcrys ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH $ARGS >/dev/null
---------------------------------------------------

I have tested several examples, and found the problem just come from the grid given in the bxsf file (or in calculations).
For example in example RhBulkFcc.bxsf, the k-point grid is 32*32*32, however if I change the grid to 128*128*2,
xcrysden will crash and give the error as above.

I use XCrySDen-1.5.17 now. I want to know whether this bug will be fixed in the following version such as V1.6.

PS: Attachment is another example  which crash xcryden and show the bug. 
 				
Best Wishes
Zhenhua Zeng
-------------- next part --------------
A non-text attachment was scrubbed...
Name: FS.bxsf
Type: application/octet-stream
Size: 10102 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/xcrysden/attachments/20090519/cff7b112/attachment.obj