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Re: Bandstructure calculation of supercell, how to set the kptbounds?


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  • From: m_mikami@hf.rim.or.jp
  • To: forum@abinit.org
  • Subject: Re: Bandstructure calculation of supercell, how to set the kptbounds?
  • Date: Tue, 31 Jul 2007 03:05:46 +0200

Dear Shinekin,

The following site might be helpful for such a purpose.

Bilbao Crystallographic Server(http://www.cryst.ehu.es/)
-> The k-vector types and Brillouin zones of the space groups
http://www.cryst.ehu.es/cryst/get_kvec.html

ABINIT output file indicates which space group
your cell belongs to. The information may be used
when the above site is used.

Still, the DOS(and projected DOS) may be interesting
when you compare some supercell models with different
space groups...

Regards,
Masayoshi



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