[Pw_forum] IFCs and Difference between unit cell and supercell

[Jingjie Zhang]

thanks for replies.

The difference of omega at gamma point is caused by accuracy and "band
folding", I think. Because when I tried to calculated the whole dispersion
curve, the dispersion curve is almost same for fcc and sc，though there is
"band folding" for  sc structure.

----------------------------------------------------------
Jingjie Zhang
Graduate student at University of Virginia
email: jz9wp at virginia.edu

On Sun, Oct 21, 2012 at 6:00 AM, <pw_forum-request at pwscf.org> wrote:

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>    1. Re: IFCs and Difference between unit cell and supercell
>       (karan deep)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Sat, 20 Oct 2012 23:33:59 +0530
> From: karan deep <karandeepster at gmail.com>
> Subject: Re: [Pw_forum] IFCs and Difference between unit cell and
>         supercell
> To: pw_forum at pwscf.org
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>         <CA+PV1XDk+0xVYqB_qVMihY81m_i+T44fQM4bdNBxG0FFCa4=
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>
> thanks for replies
>
> > 510.2 cm-1
> >this is the optical mode. All other zone-center modes of the sc lattice
> >do not correspond to zone-center modes of the fcc lattice.
>
>  could u please provide  any information  regarding method
>  on how to find out  zone-center modes  calculated from  *any
> supercell* that actually belongs zone-center modes of primitive unit
> cell.
>
>
>
> Karandeep
> Research Scholar
> Physics Department,
> IIT,  Delhi
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