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 > > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00016 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100528/5cf5836c/attachment.htm
