[xcrysden] fail to visualize the Fermi surface

[Tone Kokalj]

On Sun, 2013-05-26 at 17:04 -0500, Yuanyue Liu wrote:
> Dear XcrysDen users:
>  
> I encounter a problem when visualizing the Fermi surface. XcrysDen can
> read the attached bxsf file, but after selecting the bands to plot, it
> crashes. I also attach the output file with error messages. Could
> someone help me with this issue? Thanks in advance.

The problem is likely that your system is probably a 2D system and you
assigned only 2 mesh-points along the 3rd direction. The problem is that
xcrysden expects the real 3D mesh and only 2 points in 3rd direction are
not sufficient (I will insert a check in the code that will warn about
this).

Please use more points in 3rd direction and let me know if it works.
Note that xcrysden will not plot "loops" for 2D Fermi surfaces, but
rather "cylinders" ..., because it works-only-for/expects-the 3D system.

Regards, Tone

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

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