Anna, Carlo, other interested QE users, QE does not have HSE (at least, as of version 4.1.2). Hybrid functionals such as B3LYP and PBE0 that use exact exchange without screening are implemented (activated, as Carlo mentioned, by putting -DEXX in the DFLAGS of the make.sys file before compiling). Is anyone working on adding screened exchange? It's on my list of things to do but not too near the top.
--William ====================================================================== William Parker Tel : +1 (614) 292-2887 Graduate Research Associate Fax : +1 (614) 292-7557 Ohio State University Department of Physics 191 West Woodruff Avenue email: wparker at mps.ohio-state.edu Columbus, OH 43210-1117 http://www.physics.ohio-state.edu/~wparker U.S.A. Office: 2025 Physics Research Building ====================================================================== On Fri, 2 Apr 2010, Carlo Nervi wrote: > 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 > > Universit? 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/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
