[Wien] A basic question regarding the band structure

[shamik chakrabarti]

Dear Prof. Blaha,

                       Thank you for your response, Sir. It will be helpful.

with regards,

On Sun, 19 Sept 2021 at 11:58, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> It is of course correct. In a P cell, you get the P reciprocal lattice.
>
> However, in order to compare with the original fcc bands, you can use
>
> fold2bloch (see unsupported software at our home page).
>
> It allows you to fold te P bands back to FCC and you will be able to see
> the new features (non-bloch character) due to the impurities as compared
> to the original bands.
>
> Am 19.09.2021 um 07:22 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >                      We have transformed a material with FCC space group
> > symmetry to primitive lattice by forming a supercell in order to
> > incorporate the substitution of an element partially.
> >
> > *Our query is:* when we are trying to plot band structure, we are
> > getting the special symmetric points corresponding to simple cubic
> > symmetry while not getting the special points corresponding to FCC
> > symmetry.
> >
> > In this regard, while the plotted band structure is correct or wrong? If
> > its wrong what is the remedy.
> >
> > Thanks in advance.
> >
> > with regards,
> >
> > --
> > 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             FAX: +43-1-58801-165982
> Email: blaha at theochem.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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