[CP2K-user] [CP2K:17121] Question about poisson solver in cp2k

[Alex Brown]

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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>

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