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
<shamik15041...@gmail.com> wrote:
Specially if I want LiC6 unit cell?...
On Fri, Dec 30, 2022, 18:47 shamik chakrabarti
<shamik15041...@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.bl...@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
> <shamik15041...@gmail.com
<mailto:shamik15041...@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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> SEARCH the MAILING-LIST at:
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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@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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