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 2012/10/25 Eduardo Ariel Menendez Proupin <eariel99 at gmail.com> > Hi, > Why ? > Error in routine setup (1): > HYBRID XC not allowed in non-scf calculations > > I guess that to compute the exchange potential one needs to use the SCF > wavefunctions, and not only the charge density, and for this the > input/output of the wfc must be restructured. Is it implemented in trunk > version. Is there a more fundamental reason for not doing it? > > -- > > > Eduardo Menendez Proupin > Departamento de Qu?mica Fisica Aplicada > Facultad de Ciencias > Universidad Aut?noma de Madrid > 28049 Madrid, Spain > Phone: +34 91 497 6706 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121025/f525dcc4/attachment.html
