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

[Mostafa Abedi]

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:




*&POISSONPERIODIC XYZPSOLVER PERIODIC&END*
*.*
*.*
*.*


*&CELLABC [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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>>

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