[CP2K-user] [CP2K:17112] Question about poisson solver in cp2k

[Anna Hehn]

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 <
alexbrowndude74 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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