[Wannier] (no subject)

[Robert Peyton Cline]

Dear Eduardo,

In my experience when dealing with graphene, the wannierization works best
when you include the sp2 orbitals with the pz orbitals.  This allows you to
use a frozen window on all the states up to the Dirac point, and then your
outer window can include any conduction bands that significantly contribute
to the pi/pi* bands.  For a supercell like yours and on a remote computer
cluster, this shouldn't be that computationally expensive.

Please refer to page 1430 in this paper
<https://journals.aps.org/rmp/pdf/10.1103/RevModPhys.84.1419> (figure 6 and
related text) for this procedure for a single cell of graphene.

Best,
Peyton Cline
5th Year PhD Student
Eaves Group
CU-Boulder

On Thu, Sep 26, 2019 at 1:09 PM Eduardo Perassi <eduperassi at hotmail.com>
wrote:

> Hi, I am using wannier90 to reproduce some bands of a big unit cell of
> graphene with 24 carbons atoms. I am using pz orbitals and I did not
> include sp2 orbitals so I am trying to reproduce only 24 bands. I attached
> to this email a picture of the bands. The image shows the bands which are
> affected by a "ripple" so, is it possible to remove the ripple by
> increasing the number of k point or any other parameter?  I will appreciate
> any help!, thanks.
> Eduardo.
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