[CP2K-user] [CP2K:17122] Question about poisson solver in cp2k

[Krack Matthias (PSI)]

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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