[WIEN] Bandstructure calculation

[koitzsch]

Are you able to pinpoint the problem more specifically?
Do you mean that you don't observe just the Umklapp Bands but completely new
bands? Are some bands not folded back into the new Brillouin Zone and some
are not?
Is there no resemblance at all between the small and the big calculation?

Best Regards

Christian Koitzsch
University of Neuchatel
Dep. of Physics
CH-2000 Neuchatel
Switzerland



----- Original Message ----- 
From: "Yam Chi Yung" <yamcy at yangtze.hku.hk>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, December 12, 2003 1:22 PM
Subject: [WIEN] Bandstructure calculation


> 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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