[Pw_forum] Hybrid XC with USP

[Gabriele Sclauzero]

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