[Pw_forum] HYBRID XC not allowed in non-scf calculations
lmartinsamos at gmail.com
Thu Oct 25 15:01:22 CEST 2012
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.
2012/10/25 Eduardo Ariel Menendez Proupin <eariel99 at gmail.com>
> 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 Química Fisica Aplicada
> Facultad de Ciencias
> Universidad Autónoma de Madrid
> 28049 Madrid, Spain
> Phone: +34 91 497 6706
> Pw_forum mailing list
> Pw_forum at pwscf.org
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