[Wien] Conventional cell and character tables

Bording, Jan bording at bnl.gov
Wed Dec 17 22:51:50 CET 2003


I'm using the "irrep" program to calculate character tables
for every k point, eigenvalue and symmetry operation. The
fact that wien insist on using the smallest cell makes the
tables incomplete - a band is really degenerate, but this is
"hidden" due to the fact that the cell has only half as
many atoms as the conventional cell.
To do a calculation using the conventional cell one can,
as has been said previously, shift atoms by a tiny amount
thus removing the symmetry. I can not use this method,
however, since this also would ruin the character tables.

Any suggestion on how to use the conventional cell, with
many equal atoms ?

Jan K. Bording



More information about the Wien mailing list