[Wien] confusion regarding band structure of Graphene

[Gavin Abo]

Your problem, where you have P1 structure but need bands represented 
back in a hexagonal system structure, sounds like something that maybe 
the fold2Bloch tool could help with.  Though, I don't know if it would 
be useful or not in your case.  Should that be something that you 
explorer further, the past posts at the following two links might be of 
interest:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21356.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18482.html

Kind Regards,

Gavin
WIEN2k user

On 12/30/2022 7:51 AM, shamik chakrabarti wrote:
> Dear Prof. Blaha,
>
>                     I think the structure as used by me & as can be 
> used by downloading Graphene CIF file from material project database 
> are same with different representation. I have checked the XRD of both 
> the structures in VESTA & they are providing the same XRD pattern for 
> both the structures. In this regard lithiation voltage for both the 
> cases should be same. However the bandstructures need special k points 
> which is available for hexagonal lattice & not for this monoclinic 
> lattice. However, if the voltage is accurate I will not bother for the 
> band structure.
>
> with kind regards,
>
> On Fri, 30 Dec 2022 at 19:08, shamik chakrabarti 
> <shamik15041981 at gmail.com> wrote:
>
>     Specially if I want LiC6 unit cell?...
>
>     On Fri, Dec 30, 2022, 18:47 shamik chakrabarti
>     <shamik15041981 at gmail.com> wrote:
>
>         Dear Prof. Blaha,
>          .   .   .  .  .  .  Thank you for your reply Sir. I have a
>         very dumb question. Whether the voltage simulated by this
>         attached structure will provide the same as will be provided
>         by the single unit cell?
>
>         With kind regards,
>
>         On Fri, Dec 30, 2022, 18:03 Peter Blaha
>         <peter.blaha at tuwien.ac.at> wrote:
>
>             This is not the smallest unit cell of graphene but a 3
>             times larger
>             monoclinic cell.
>
>             Start with graphite, remove the atoms at the second z=0.75
>             layer and
>             eventually add some vacuum along z.
>
>
>             Am 29.12.2022 um 18:34 schrieb shamik chakrabarti:
>             > The structure of monolayer Graphenbe as I have used is
>             attached for your
>             > reference.
>             >
>             > On Thu, 29 Dec 2022 at 18:32, shamik chakrabarti
>             > <shamik15041981 at gmail.com
>             <mailto:shamik15041981 at gmail.com>> wrote:
>             >
>             >     Dear Wien2k users,
>             >
>             >                              I have simulated a
>             structure of Graphene
>             >     monolayer with primitive cell. I am getting DOS &
>             voltage
>             >     accurately. However, while plotting band structure I
>             am facing a
>             >     problem. In hexagonal Graphene the band structure
>             can be obtained
>             >     with Gamma-M-K-Gamma, where K is the dirac point.
>             However, in my
>             >     primitive cell I am getting a Brillouin Zone of
>             reciprocal lattice &
>             >     not able to detect the Dirac point.
>             >
>             >     The purpose of taking a primitive cell of monolayer
>             Graphene lies on
>             >     the fact that I need control over all the C atoms.
>             >
>             >     Looking forward to hearing from you.
>             >
>             >     --
>             >     Dr. Shamik Chakrabarti
>             >     Research Fellow
>             >     Department of Physics
>             >     Indian Institute of Technology Patna
>             >     Bihta-801103
>             >     Patna
>             >     Bihar, India
>             >
>             >
>             >
>             > --
>             > Dr. Shamik Chakrabarti
>             > Research Fellow
>             > Department of Physics
>             > Indian Institute of Technology Patna
>             > Bihta-801103
>             > Patna
>             > Bihar, India
>             >
>             > _______________________________________________
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>
>             -- 
>             --------------------------------------------------------------------------
>             Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
>             A-1060 Vienna
>             Phone: +43-1-58801-165300
>             Email: peter.blaha at tuwien.ac.at   WIEN2k: http://www.wien2k.at
>             WWW: http://www.imc.tuwien.ac.at
>             -------------------------------------------------------------------------
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>
>
>
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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