[Pw_forum] Questions regarding EXX implementation -- follow-up

Tyler Grassman tgrassma at ucsd.edu
Wed Oct 3 23:18:15 CEST 2007

Hello again.  I actually just checked out the current CVS version.
Unfortunately, it won't compile all the way due to a problem with the "lexx"
variable in the paw_xc.f90 file...  However, it looks like the EXX stuff if
being implemented into the PAW stuff, which is very exciting.  Is maybe
US-PP/EXX integration being skipped in order to concentrate on integrating
it with PAW?  And what's the status of both the PAW and PAW/EXX stutf?  I
see there is now a PAW example, so I'm guessing that's getting closer to be
"producting worthy."  Anyway, any information on this stuff will be
appreciated (sorry, I don't mean to nag, I'm just very interested in the
potential applications all of this stuff opens up).  Thanks again for the
great software and all the hard work!


Tyler Grassman
Dept. of Chemistry/Biochemistry, Dept. of Materials Science and Engineering
University of California, San Diego

> -----Original Message-----
> From: pw_forum-bounces at pwscf.org 
> [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi
> Sent: Wednesday, October 03, 2007 2:00 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Questions regarding EXX implementation
> On Oct 3, 2007, at 21:00 , Tyler Grassman wrote:
> > Hello all.  I have some questions regarding the hybrid functionals 
> > implementation in PWscf.  First of all, how "experimental" is it,
> > exactly?
> > definitely strong, but I've been doing some of my own 
> testing with it
> > (PBE0 for Ge, bulk and slab, so far), and the results look 
> pretty good
> "experimental" = "able to reproduce experimental results" :-)
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
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