[Pw_forum] HYBRID XC not allowed in non-scf calculations

Simon Binnie sbinnie at sissa.it
Thu Oct 25 15:35:14 CEST 2012

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

More information about the users mailing list