[Wien] Generation of k-path with XCrysDen
Victor Shaposhnikov
victor at fis.ua.pt
Sun Aug 17 13:33:03 CEST 2003
Dear WIEN users,
While trying to calculate the band stucture of hexagonal system, I've
created contour by XCrysDen (I simply run it from my folder by
command: xcrysden --wien_kpath .). So, program showed right BZ with
high-symmetry points. I've chose one direction (Gamma-A) with points
(0,0,0) and (0,0,0.5). But in the file created the coordinates of
A-point look like:
A 0 0 30 30 2.0
i.e. (0,0,1). And of course, the band structure calculated with such
contour was two times larger than necessary. I've also met similar
problems with tetragonal case. I used binary files for linux,
downloaded from the XCrysDen site. Of course, I can edit .klist_band
file by hand, but does anybody know, what is the problem?
Best regards,
Victor
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