[Pw_forum] Phonon calculation with hybrids??

[Gabriele Sclauzero]

Il giorno 17/ott/2011, alle ore 19.08, Nandan Tandon ha scritto:
> 
> 
> 
> What is the "CVS" version?

Well, I should have said SVN... it's the online repository where developers can submit their changes and where you can find the latest changes to the code.
Have a look here
http://qe-forge.org/scm/?group_id=10

Cheers


Gabriele


> 
> 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.
>> --
>> ***********************************************************************************************
>> 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
>> 
>> 
>> 
>> 
>> 
>> 
>> 
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 
>> 
> 
> 
> 
> -- 
> ***********************************************************************************************
> 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/20111017/806c5777/attachment.html>