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

[Paolo Giannozzi]

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
>
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-- 
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