[Wien] Xcrysden

Mr C.A. Bridges cbridges at liverpool.ac.uk
Tue Dec 16 20:47:12 CET 2003


Dear All,
 I have noted questions before on this list about the output of
Xcrysden. Specifically, the output of the program in terms of kpoints
selected for band structure calculation in Wien2K may differ from the
points which have been graphically selected. From examining the output
of Xcrysden, it seems to me that the selected points are based upon the
basis vectors g1/g2/g3, while the output is based upon reciprocal
lattice vectors kx/ky/kz. Is this the case?

Regards,
Craig



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