[Pw_forum] Problem in Bands of Graphene Nanoribbon

[Nicola Marzari]

Hi,

it's probably the opposite - what you are seeing are free-electron like
states, that are capture very well by plane waves and pwscf, but would 
not be described by localized orbitals method (and hence also challenges
to describe those in mlwfs).

			nicola



On 02/07/2012 13:24, 临风弄笛 wrote:
> Hi! All
> 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!
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL