[Pw_forum] Hybrid calculations using PAWs

[Paolo Giannozzi]

The situation is as follows: hybrids with PAW are implemented, but there is
still some obscure problem, so their usage is disabled. Hybrids with US are
so slow to be unusable unless one uses real-space augmentation functions
(tqr=.true.)

Paolo

On Thu, Oct 1, 2015 at 11:22 AM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Kai
> If I remember well, there has been a first release of the PAW/EXX module
> which did not work at all. The module has been therefore cut out for a
> while.
> I do not know if it is now properly working in 5.2.1. However, do not
> expect significant speed up with USPP/EXX or PAW/EXX. If nothing has been
> done to
> fix some issues, the NC/EXX implementation, which is in my opinion quite
> mature and stable, is likely the best choice if you (wisely) use the
> ecutfock
> and adaptive_thr switches.
> HTH
> Giuseppe
>
> On Thursday, October 01, 2015 09:19:57 AM Kai Trepte wrote:
> > Hi everyone,
> >
> > is it possible in QE 5.1.2 to include exact exchange using PAWs?
> > I get an error when I try to do so (Error message states that PAW and
> > hybrid do not work together), but I get the very same error message when
> > starting the calculation with an USPP.
> > The error does not occur when I use Version 5.1 and PAWs (on my laptop).
> >
> > Thanks in advance
> > Kai
> >
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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