[CP2K-user] [CP2K:17123] Question about poisson solver in cp2k

[Mostafa Abedi]

Many thanks Matthias for your reply. So, basically there is no need for the
"*&POISSON* " section and it can be like this for periodic and non-periodic
calculations:

*For periodic calculations:*


*&CELLABC [angstrom] 23.0 23.0 23.0&END CELL*

*For non-periodic calculations:*

*&CELLABC [angstrom] 23.0 23.0 23.0*
*PERIODIC NONE*
*&END CELL*

Right?

Mostafa

On Fri, Jun 10, 2022, 12:52 Krack Matthias (PSI) <matthias.krack at psi.ch>
wrote:

> Hi Mostafa
>
>
>
> PERIODIC XYZ is the default like PSOLVER PERIODIC. Thus, in your case, you
> could drop the &POISSON section and leave the &CELL section asis.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *"cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of
> Mostafa Abedi <abedimostafa755 at gmail.com>
> *Reply to: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Date: *Friday, 10 June 2022 at 18:36
> *To: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Subject: *Re: [CP2K:17122] Question about poisson solver in cp2k
>
>
>
> Hi.
>
> I've got a question for this topic. Would that be necessary to specify
> "PERIODIC XYZ" in the CELL section in addition to the POISSON section in
> order to perform periodic calculations? I mean, would this settings be
> enough for periodic calculations:
>
>
>
>
>
>
> *&POISSON PERIODIC XYZ PSOLVER PERIODIC &END*
>
> *.*
>
> *.*
>
> *.*
>
>
>
> *&CELL ABC [angstrom] 23.0 23.0 23.0 &END CELL*
>
>
>
> Thanks,
>
> Mostafa
>
>
>
> On Friday, June 10, 2022 at 11:49:53 AM UTC-4 alexbro... at gmail.com wrote:
>
> Thanks Anna for the prompt response.
>
>
>
> Best,
>
> Alex
>
>
>
> On Thursday, 9 June 2022 at 23:31:53 UTC-4 hehn... at gmail.com wrote:
>
> Dear Alex,
>
>
>
> the section is specifying which kind of solver to use for the Poisson
> equation. PERIODIC XYZ and POISSON_SOLVER PERIODIC are the default values
> and suitable if you are running calculations on periodic systems. Adding
> the section thus not chances the result. You only have to change the
> default if you are switching e.g. to 2D or molecular systems. Periodicity
> in the CELL section needs to be specified in addition.
>
>
>
> Best regards,
>
>
>
> Anna
>
>
>
> Am Fr., 10. Juni 2022 um 05:21 Uhr schrieb Alex Brown <
> alexbro... at gmail.com>:
>
> Dear all,
>
>
>
> I have a very naive question about poisson solver section below in cp2k.
> In some cp2k examples files I see this section included, but in some I
> don't. What does this section do in the calculations? Should I include this
> section or not in my input file? Does it affect results in any way? I did a
> test run with and without this section and the system energy changed by a
> small 1.9kJ/mol. I run periodic calculations and set PERIODIC XYZ in CELL
> section.
>
>
>
>     &POISSON
>
>        PERIODIC XYZ
>        POISSON_SOLVER PERIODIC
>
>     &END POISSON
>
>
>
> Looking forward to the reply.
>
>
>
> Best,
>
> Alex
>
>
>
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