[CP2K-user] [CP2K:22357] WAVELET Poisson solver not implemented for XY periodicity in CP2K 2026.1

[mark]

Dear Fabian,

thank you for your help

Cheers,

Marco

Il giorno mercoledì 29 luglio 2026 alle 17:38:44 UTC+2 Fabian Ducry ha 
scritto:

> Dear Marco,
>
> in the 2026.2 version xy periodicity is implemented for the wavelet 
> solver. Alternatively, you can rotate the coordinates and use periodicity 
> xz with version 2026.1
>
> Cheers,
> Fabian
>
>
> On 29 July 2026 17:20:17 CEST, mark <ridd... at gmail.com> wrote:
>
>> Dear CP2K developers and users,
>>
>> I am studying a two-dimensional system consisting of a slab with an 
>> adsorbed molecule. For this reason, I would like to use two-dimensional 
>> periodic boundary conditions in the (xy) plane together with the WAVELET 
>> Poisson solver.
>>
>> The relevant sections of my input file are:
>> &POISSON PERIODIC XY 
>>   POISSON_SOLVER WAVELET 
>> &END POISSON
>>
>> and
>> &SUBSYS 
>>  &CELL 
>>  A 19.497000000000 0.000000000000 0.000000000000 
>>  B -9.748500000000 16.884897297585 0.000000000000 
>>  C 0.000000000000 0.000000000000 48.982084201000 
>>  PERIODIC XY 
>>  &END CELL
>>
>> However, the calculation stops with the following error:
>> ******************************************************************************* 
>> * ___ * * / \ * * [ABORT] * * \___/ Poisson solver for this periodicity not 
>> yet implemented * * | * * O/| * * /| | * * / \ pw_poisson_read_input.F:160 
>> * 
>> ******************************************************************************* 
>> ===== Routine Calling Stack ===== 5 pw_env_rebuild 4 qs_env_rebuild_pw_env 
>> 3 qs_env_setup 2 qs_init_subsys 1 CP2K
>>
>> I am using CP2K version 2026.1.
>>
>> Is the WAVELET Poisson solver expected to support PERIODIC XY, or is it 
>> currently limited to other periodicity settings? If this combination is not 
>> implemented, what would be the recommended approach for treating a slab 
>> with an adsorbed molecule using two-dimensional periodic boundary 
>> conditions? I would like to avoid face this problem with XYZ periodicity + 
>> dipole correction.
>>
>> I have attached the complete input file for reference.
>>
>> Thank you very much in advance for your help.
>>
>> Best regards,
>> Marco
>>
>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/24b59ec7-4bf6-4642-8269-92c35002196an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260729/48d28d14/attachment.htm>