[WIEN] Bandstructure calculation

Yam Chi Yung yamcy at yangtze.hku.hk
Fri Dec 12 13:22:00 CET 2003


Dear all,

I have two bandstructure calculations of the same system. The first one I 
use the normal unit cell and for the second calculation, I duplicate the 
unit cell three times along the z-direction, so the new unit cell has 
three times number of atoms and three times volume as the original one. 
However, the resulting bandstructure is completely different. Is there 
anything wrong in the calculations?
Thank you in advance!

Best regards,
ChiYung, Yam






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