Il giorno 26/mag/2011, alle ore 12.24, priyanka goud ha scritto: > Dear PWSCF users, > > I have came across an error while using > hybrid XC functional as Input_dft = "PBE0" using ultrasoft psedopotentials > of PBE for C,H,N,S atoms. > Job terminated with an error "HYBRID XC not implemented for USPP or PAW". > > For the same I could able to run my job with hybrid XC functional Input_dft > = "B3LYP" using norm conservative pseudopotentials.
norm conserving > > Can any one please say me can't we implement hybrid XC functional for > ultrsoft pseudo potentials. Yes, you can implement it. Indeed you would be the most welcome if you do it! Regards, GS > > > > > -- > With Regards, > > B.Priyanka, > Research Scholar, > Computational Chemistry, > IICT,Habsiguda, > India. > _______________________________________________ > 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://www.democritos.it/pipermail/pw_forum/attachments/20110526/d8d78544/attachment.htm
