[Q-e-developers] on message for ecutrho>4*ecutwfc in NCPP case

[H. Lee]

Dear Prof. Paolo Giannozzi:

Thank you very much for your reply.

Then, I think that it is better to change this message so as to let users
know this issue.
I think that currently most users use DFT codes as "black box" and for this
reason, it would be great if developers let users know in the form of
messages in outputs and manuals the possible issues and limitations of the
codes in detail.

Sorry for inconveniences.

Sincerely,

Hyungjun Lee
Institute of Physics, EPFL

On Wed, Apr 5, 2017 at 11:28 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> No, you understand correctly: in the presence of core correction, you
> may argue that a higher cutoff might be needed in order to properly
> represent the core charge. It depends upon the hardness of the
> (pseudo-)core charge.
>
> Paolo
>
> On Wed, Apr 5, 2017 at 10:42 AM, H. Lee <hjunlee at gmail.com> wrote:
> > Dear developers:
> >
> > I have one (very simple) question on the message saying "no reason to
> have
> > ecutrho>4*ecutwfc" when double grid and norm-conserving pseudopotential
> > (NCPP) are used.
> >
> > I think that when NCPP includes core correction parts, partial core parts
> > might not be treated correctly in the soft grid and sometimes need larger
> > grid (double grid) depending on the shape (for instance, the much smaller
> > partial core radius).
> >
> > Do I understand mistakenly?
> >
> > Sincerely,
> >
> > Hyungjun Lee
> > Institute of Physics, EPFL
> >
> > _______________________________________________
> > Q-e-developers mailing list
> > Q-e-developers at qe-forge.org
> > http://qe-forge.org/mailman/listinfo/q-e-developers
> >
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
>
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