[CP2K-user] [CP2K:11007] Printing electrostatic potential with GAPW
Soumya Ghosh
ghso... at gmail.com
Thu Dec 6 13:26:38 UTC 2018
Dear Prof. Hutter,
Thanks.
On Thursday, December 6, 2018 at 2:17:26 PM UTC+1, jgh wrote:
>
> Hi
>
> the electrostatic potential in GAPW is calculated from several
> different parts. The plane wave grid part used in GPW and printed
> in V_HARTREE is only one of them. The separation between the different
> parts
> is somewhat dynamic and it would not make sense to only output one term.
> Check the GAPW (and PAW) literature for more information.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Institut für Chemie C FAX : ++41 44 635 6838
> Universität Zürich E-mail: hut... at chem.uzh.ch
> <javascript:>
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <javascript:> wrote: -----
> To: "cp2k" <cp... at googlegroups.com <javascript:>>
> From: "Soumya Ghosh"
> Sent by: cp... at googlegroups.com <javascript:>
> Date: 12/04/2018 02:27PM
> Subject: [CP2K:11007] Printing electrostatic potential with GAPW
>
> Dear Developers,
>
> I have a naive question. I was wondering why electrostatic potential
> (V_HARTREE) is printed only for GPW but not with GAPW. Is it something that
> has not yet been implemented or is it not meaningful to print this
> quantity? Please let me know.
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