[Pw_forum] Hybrid XC with USP
sclauzer at sissa.it
Thu May 26 12:44:29 CEST 2011
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.
> 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!
> With Regards,
> Research Scholar,
> Computational Chemistry,
> Pw_forum mailing list
> Pw_forum at pwscf.org
§ Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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