[CP2K-user] [CP2K:17124] Question about poisson solver in cp2k

[Anna Hehn]

Dear Mostafa,

it has to be specified for non-periodic computations, so that you then have
to put POISSON_SOLVER WAVELET / PERIODIC NONE in the POISSON section and
PERIODIC NONE in the CELL section.

Best regards,

Anna

Am Fr., 10. Juni 2022 um 19:49 Uhr schrieb Mostafa Abedi <
abedimostafa755 at gmail.com>:

> 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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