Dear Professor Giannozzi, Thank you for your reply. I wanted someone to confirm. I apologize. I tested the method for ZnO. I was able to find that in the band gap with this method was smaller than PW LDA (hence wrong). I was hoping that this method would be valid since I was able to run nscf calculations with this method and specify a k point path.
On Thursday, June 16, 2016, Paolo Giannozzi <[email protected]> wrote: > No, it's not (as you may verify by yourself with a simple test) > > Paolo > > On Thu, Jun 16, 2016 at 5:10 AM, Dae Kwang Jun <[email protected] > <javascript:;>> wrote: > > Dear all, > > > > I want to do a calculation using PBE0 as the functional. My question is > > whether using a pbe pesudopotential and setting exx_fraction = 0.25 will > be > > equivalent (or at least similar) to using input_DFT = 'pbe0'. > > > > Sincerely, > > > > Dae Kwang Jun > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] <javascript:;> > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > _______________________________________________ > Pw_forum mailing list > [email protected] <javascript:;> > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
