[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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