[Wien] Generation of k-path with XCrysDen

[Peter Blaha]

> 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

This is an interesting bug in xcrysden:

When you select only one direction (Gamma-A) it runs from 0 to 1,
however, when you also select another direction, it works correctly:
A             0    0   13   26  2.0-7.00 3.00    k-list generated by XCrySDen
              0    0   12   26  2.0
...
B             0    0    0  114  2.0
...
             56    0    0  114  2.0
C            57    0    0  114  2.0




A             0    0    0   30  2.0-7.00 3.00    k-list generated by XCrySDen
              0    0    1   30  2.0
...
              0    0   28   30  2.0
              0    0   29   30  2.0
B             0    0   30   30  2.0
END

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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