[Pw_forum] HSE
Carlo Nervi
carlo.nervi at unito.it
Fri Apr 2 13:55:04 CEST 2010
Anna,
as far as I know (perhaps others should confirm what I'm writing) the
HSE functional can be employed, provided that you compile QE with -DEXX.
A different problem is the generation of PP by ld1.x with the desired
functional.
Carlo
Anna Maria Ferrari ha scritto:
> Dear All
> I would be interested in the use of HSE functional.
> I know that for the moment the suggestion is to use usual PBE, PW91
> pseudopotentail
> since HSE pseudo are not available. Am I right?
> Anyway I would like to know if there is an example in the PWSCF list of
> examples
> or a documentation that i should know in order
> to prepare a correct input for this long-range scheme?
>
> thanks
> anna
>
> ***********************************
> Anna Maria Ferrari
> Dipartimento Chimica IFM
> Università di Torino
> via P. Giuria 5
> 10125 Torino ITALY
>
> phone ++39 +11 6707563
> fax ++39 +11 670 7855
> ***********************************
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
------------------------------------------------------
Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855 - Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy
http://lem.ch.unito.it/
More information about the users
mailing list