[Pw_forum] Phonon calculation with hybrids??

[Gabriele Sclauzero]

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.
> -- 
> ***********************************************************************************************
> Nandan Tandon
> Department of Physics,
> Worcester Polytechnic Institute,
> 100 Institute Road,
> Worcester, MA
> *************************************************************************************************
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111017/b95befef/attachment.html>