[Pw_forum] HYBRID XC not allowed in non-scf calculations
lmartinsamos at gmail.com
Thu Oct 25 16:08:00 CEST 2012
Dear Simon, one can think to do an interpolation calculating psi_k+q' and
V(q'), but pfffff, Let'S first stabilize exx.f90!
2012/10/25 Simon Binnie <sbinnie at sissa.it>
> I've always wondered about this. Surely if you've converged your initial
> scf calculation with respect to q and k-point sampling this change of grid
> doesn't matter, for your new q' points you just end up setting your V(q')
> to be the same as the nearest original V(q) ?
> Obviously I'm not volunteering to code this up :)
> On Thu, 25 Oct 2012 15:01:22 +0200, Layla Martin-Samos
> <lmartinsamos at gmail.com> wrote:
> > Dear Eduardo, it is also related to kpoint samplig and q vectors. If one
> > changes k sampling between the scf and the nonscf you can not have the
> > same
> > v(q) (the same fock). I order to avoid confusion nscf has been disable in
> > all the cases.
> > cheers
> > Layla
> Simon Binnie | Post Doc, Condensed Matter Sector
> Scuola Internazionale di Studi Avanzati (SISSA)
> Via Bonomea 256 | 34100 Trieste | sbinnie at sissa.it
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