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, ???? 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
