[xcrysden] On k-space path selection

[Marcos Verissimo Alves]

Hi all,

I am a newbie to XCrysDen, and I have a few basic questions about the
k-point path selection feature on XCrysDen. I have an XSF file I generated
from the output of an ab initio program unsupported by XCrysDen. To my
delight I found that the program gives me the Brillouin Zone (BZ)
automatically with high-symmetry points indicated. The questions are:

1) Is this general, or does it come from a set of pre-defined BZs? I mean,
if I enter any crystal structure and ask for the BZ, how are the
high-symmetry points found?

2) This one is not really related to XCrysDen, but I feel I might get some
help here. Given three reciprocal space vectors, is there a way to use the
Bilbao Crystallographic Server to tell me to which space group my lattice
belongs to? This way, I could get the labels for the high-symmetry points
of the BZ.

Thanks,

Marcos

-- 
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Condensed Matter and Statistical Physics Sector
International Centre for Theoretical Physics
Trieste, Italy

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