Dear Robert,
Thanks for your e-mail !. I have calculated graphene bands
with p2 orbitals in a supercell so i know that it is not so much
computationally expensive. In this case i would need to use only the pz
orbitals to reduce the tight binding hamiltonian so i would whish to improve
the bands calculations that correspond to the pz orbitals by means of some
parameter of wannier90 or some calculation tecnich.
Thanks in advance, Eduardo.
________________________________
De: Robert Peyton Cline <robert.cl...@colorado.edu>
Enviado: jueves, 26 de septiembre de 2019 16:14
Para: Eduardo Perassi <edupera...@hotmail.com>
Cc: wannier@lists.quantum-espresso.org <wannier@lists.quantum-espresso.org>
Asunto: Re: [Wannier] (no subject)
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
<edupera...@hotmail.com<mailto:edupera...@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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