[Pw_forum] Hse & PBE0

[Huolin Xin]

Dear Giuseppe,

Is there a depository of HSE/PBE0 pseudopotentials for PWscf?

On Fri, May 28, 2010 at 10:39 AM, Giuseppe Mattioli <
giuseppe.mattioli at mlib.ism.cnr.it> wrote:

> Dear Ali and Layla
> I performed some calculations by using PBE0 and HSE on the same (molecular)
> systems, with same cutoffs, pseudopotentials, etc.
> There was not any (computational) difference between the two functional.
> Paolo (Giannozzi) suggested that FFT routines dominate the calculation
> weight,
> so that you do not find any benefit in the HSE screening wrt PBE0.
> Hope this helps
> Giuseppe
>
> On Friday 28 May 2010 14:12:02 marsamos at democritos.it wrote:
> > Dear Ali, it is very recently that HSE and PBE0 have been implemented.
> > We do not have any benchmark! However if you perform some calculations
> > with both it would very useful for all of us.
> >
> > bests
> >
> > Layla
> >
> > Quoting ali kazempour <kazempoor2000 at yahoo.com>:
> > > Dear all
> > > In general which hybrid functional (Hse or Pbe0) is faster?
> > > thanks
> > >
> > > Ali Kazempour
> > >
> > >
> > >
> > >
> > >
> > >
> > >
> > > Fritz-Haber-Institut              fax   : ++49-30-8413 4701
> > >
> > > der Max-Planck-Gesellschaft
> > >
> > > Faradayweg 4-6                    e-mail: kazempou at fhi-berlin.mpg.de
> > >
> > > D-14 195 Berlin-Dahlem / German
>
>
>
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