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 :) Simon 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