The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

lichenliang1980@yahoo.com.cn wrote:

> Hello,
>     I know that PAW in ABINIT is available for the calculation of energy, 
> forces and stresses (ground state calculation).But I want to know if the 
> ground state calculation includes computing the band structure. Because I 
> think that computing the band structure should be part of ground state 
> calculation.
> Can you give me some advices?

It does compute band structures either with kpoints generated 
automatically with a Monkhorst-Pack grid or with input specification.


regards,

--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
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