[CP2K-user] [CP2K:22323] Troubleshooting: changing periodicity and index to radix array not found

[Michela Cavalieri]

Hello Dr. Stein, thank you for your reply! I am actually a little confused 
about this comment you made: " I am not sure which Poisson solver 
implements stress tensors with PERIODIC XY. ". I thought MT, IMPLICIT and 
WAVELET solvers were available for 2D systems. Does this only refer to the 
electrostatics? In other words, could I use PERIODIC XY unit cell (CELL) 
but PERIODIC XYZ electrostatics in POISSON_SOLVER?

Funnily enough, while I was trying to understand this, I found this thread 
from last year where the two of spoke about a similar issue 
<https://groups.google.com/g/cp2k/c/-pJubMFm70Y>! I am now trying NUMERICAL 
stress tensor following your advice (left the system in 2D for now).

Thank you,
On Wednesday, July 15, 2026 at 9:44:24 AM UTC-4 Frederick Stein wrote:

> Dear Michela,
> These are great news! You may try to reduce the print level again to have 
> a less verbose CP2K. I guess that the missing restart file is related to 
> CP2K aborting before finishing the first optimization step. You will need 
> to employ PERIODIC XYZ instead of PERIODIC XY. I am not sure which Poisson 
> solver implements stress tensors with PERIODIC XY.
> Best,
> Frederick
>
> Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 15:35:46 UTC+2:
>
>> Good morning Dr. Stein and CP2K community!
>>
>> I have an update. With the library you suggested, the job ran (thank 
>> you!!). However, no .restart file was generated, so I am a little confused.
>>
>> The changes I made, as mentioned earlier, include the new library you 
>> suggested + PRINT_LEVEL HIGH.
>>
>> The files that were generated include:
>> - .out and .err (attached)
>> - a number of localLog.out files
>> - a number of nonbonded_nl.out files
>> - ELF, efield, hartree, ELECTRON_DENSITY, TOTAL_DENSITY, WFN cubes
>> - a restart.wfn file
>>
>> but no restart!!! Now, my geo_opt is not done, so I was planning on 
>> restarting and I would normally write the file myself, but coordinates, 
>> cell dimensions, velocities etc were not printed as individual files or as 
>> part of the output. Is there anything I should fix in my original script to 
>> ensure a restart gets printed? I could maybe just switch back to 
>> PRINT_LEVEL LOW like I had before.
>>
>> Notably for the output and error files,
>> 1. The .err reports an OpenFabrics error.
>> 2. The .out reports some problems, such as: "Stress Tensor not tested for 
>> 2D Systems" (aborted after); "Berry phase moments for non uniform MOs' 
>> occupation numbers not implemented".
>>
>> Kindly let me know if I should upload anything else!
>>
>> Thank you, 
>>
>> Michela
>> On Tuesday, July 14, 2026 at 9:40:29 AM UTC-4 Michela Cavalieri wrote:
>>
>>> Dr. Stein, thank you so much for your help! Sorry for the long time to 
>>> respond on my end as well. For some reason, I did not receive an email 
>>> notification! I am trying FFTW3 now and increased the print level to HIGH. 
>>> I will update you as soon as possible.
>>>
>>> Thank you very much!
>>> Michela
>>>
>>> On Thursday, July 9, 2026 at 11:25:07 AM UTC-4 Stein, Dr. Frederick 
>>> wrote:
>>>
>>>> Dear Michela, 
>>>> Sorry for the long time to respond. I guess it is just a very special 
>>>> question. 
>>>> Your system may be too large for the internal FFT library. Please 
>>>> consider 
>>>> PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with FFTW3 
>>>> but 
>>>> replaced your system with hydrogen such that the underlying FFT-grids 
>>>> should 
>>>> be the same. If you still observe an error, could you increase the 
>>>> print 
>>>> level and send a suitable output file. 
>>>> Best, 
>>>> Frederick 
>>>>
>>>

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