[Pw_forum] Problems in Bands of Graphene Nanoribbon

[Stefano de Gironcoli]

Dear Zhida Song

       I'm putting the Pw_forum mailing list in cc as that would be a 
more appropriate address where to submit queries about PWscf. Please 
sign your future posts with your affiliation.

        coming to your question.... think what is the difference between 
a localized basis set code and plane wave one ?

        what would be the results of an empty cell by flpo ? empty !
        what would be the result of a pw code ? the 3-D free electron 
band structure projected on the z axis..
        which one is correct ?

        so what is missing in your friend's band structure that Pwscf 
correctly gives ?

        hope this helps, best,

   stefano
-
Stefano de Gironcoli - SISSA and DEMOCRITOS

On 07/08/2012 11:24 AM, 临风弄笛 wrote:
> Hi!
>    I'm trying to calculate the quantum conductance of quasi one dimension structure with Wannier90 and PWscf.
>   But the one dimension band structure of suppercell is weird: bands with high energy seem very "crowded".
>   I meet this problem when calculating Al nanowire and graphene nanoribbon. It seems a computation error as
>   energy seems to be limitted in a small range.
>   I have raised the value of cutoff and distance between nanoribbons in directions perpendicular to transport,
>   but results changed little.
>   My friend plots the bands of graphene nanoribbon with fplo, which can be a reference I think.
>    
>   The input files and bands are in attachment.
>    
>   Thank you very much!
>    
>   Zhida Song