[Pw_forum] where I can find BLYP USPP for Ru?

[Giuseppe Mattioli]

Again, this has been asked half a million of times... No code (I suppose it is still true) is able 
to generate pseudopotentials by using hybrid functionals. Use a BLYP PP for your B3LYP calculations. 

Giuseppe


On Thursday 12 July 2012 12:12:11 yavar pour azar wrote:
> Dear Prof. Giannozzi
> 
> I am so sorry for bad explanation of my problem. I mistook blyp for b3lyp (
> "hybrid functionals")
> 
> thanks for your consideration and your time.
> 
> Bests.
> 
> On Thu, Jul 12, 2012 at 1:57 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> > On Jul 12, 2012, at 10:52 , yavar pour azar wrote:
> > > I want to use US.PP, generated by blyp functional for Ru.
> > > But according to "Notes on pseudopotential generation" by
> > > prf. Giannozzi, this functionals are not allowed in atomic code.
> > 
> > not sure what version of my notes you are referring to. In any case,
> > this is not (or no longer) true.
> > 
> > > anyone can help me to find or generate such pseudopotential for Ru
> > > arom?
> > 
> > standard answer apply: go to the QE web site, under "Pseudopotentials".
> > You can find a lot of pointers there
> > 
> > P.
> > ---
> > Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> > 
> > 
> > 
> > 
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum

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   Giuseppe Mattioli                            
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