[Pw_forum] Phonon calculation with hybrids??

[Nandan Tandon]

Actually, the two were independent statements. For hybrids i found no
information regarding
implementation in phonon program.

I was wondering the same for PAW as well. For PAW i now have the
reference. Thank you Gabriele!


What is the "CVS" version?

Nandan.


On Mon, Oct 17, 2011 at 12:22 PM, Gabriele Sclauzero
<gabriele.sclauzero at epfl.ch> wrote:
>
> Il giorno 17/ott/2011, alle ore 17.43, Nandan Tandon ha scritto:
>
> Hello,
>
> I was wondering whether phonon calculations can be done with hybrid
> functionals?
>
> I think i read somewhere that PAW cannot be used for phonon
> calculations.
>
> What's the connection between the two? (hybrids <--> PAW)
>
> But from
> the what i understand from comments in the phonon.f90, it appears that PAW
> can
> actually be used.
>
> I think that phonon with PAW has been implemented and should be available at
> least in the CVS version, if not in the latest distribution.
> Here you can find the theory
> http://prb.aps.org/abstract/PRB/v81/i7/e075123
> Phonon with hybrids has not been implemented or is just on the way. Let's
> wait for a reply by Paolo or Stefano dG.
> GS
>
> Any comments would be appreciated. Thanks in advance,
>
> Nandan.
> --
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> Nandan Tandon
> Department of Physics,
> Worcester Polytechnic Institute,
> 100 Institute Road,
> Worcester, MA
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> § Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
>
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-- 
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*************************************************************************************************