[CP2K-user] [CP2K:22337] Troubleshooting: changing periodicity and index to radix array not found

[Michela Cavalieri]

Johann, thank you so much for your response. I think I have those sections 
already as:

&MOTION
&PRINT &RESTART SILENT ADD_LAST NUMERIC &EACH QS_SCF 1 &END EACH &END 
RESTART &END PRINT
(...)

and under FORCE_EVAL section:
&PRINT &RESTART ON &END RESTART &END PRINT &END SCF 
I have not needed to change these specific settings in a while, and have 
ran multiple MD and GEO_OPT jobs in the past without this issue.
Is that what you meant? I am aware that I have RESTART SILENT in the MOTION 
block, but so far it has never been a problem for other MD or GEO_OPT. It 
would always print a restart regardless. I am now trying RESTART LOW under 
MOTION.

Thank you very much,

Michela



On Thursday, July 23, 2026 at 9:53:20 AM UTC-4 Johann Pototschnig wrote:

> Have you tried the explicit keywords? 
>
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART.html
> https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/RESTART.html
>
>
> Also:
>
> https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-kp-1/h_sym_red.inp
>
> https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-kp-1/h_sym_red_restart.inp
> On Wednesday, July 22, 2026 at 11:16:22 PM UTC+2 Michela Cavalieri wrote:
>
>> Hello Dr. Stein, it is actually not printing a restart yet despite 
>> running after I changed the STRESS_TENSOR to NUMERICAL.
>>
>> Any suggestions? I think part of the problem is that I was printing the 
>> restart EACH GEO_OPT 1, and since it did not complete GEO_OPT it did not 
>> print a restart. I am now trying to run it after changing that part of the 
>> print section to EACH QS_SCF 1.
>>
>> In the meantime, is there anything else that jumps out to you as a 
>> culprit?
>>
>> Thank you!
>>
>> Michela
>>
>>
>> ------------------------------
>> *From:* cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> Frederick Stein <f.s... at hzdr.de>
>> *Sent:* Wednesday, July 15, 2026 12:16 PM
>> *To:* cp2k <cp... at googlegroups.com>
>> *Subject:* Re: [CP2K:22326] Troubleshooting: changing periodicity and 
>> index to radix array not found 
>>  
>> No, your output file states that the given Poisson solver doesn't 
>> implement stress tensors for 2D-periodic systems. I am pretty sure that all 
>> Poisson solvers implement stress tensors for 3D-periodic systems but not 
>> necessarily for 1D or 2D systems. In a few cases, this has changed over the 
>> years.
>>
>> An alternative would be to describe your system as a 3D-periodic system 
>> if the boy in the non-periodic direction carries enough vacuum.
>> Best
>>
>> Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 18:01:49 UTC+2:
>>
>> Please scrap the first part of my question. I am seeing now that they 
>> should match. I will leave it at this: trying NUMERICAL stress tensor. Will 
>> update here if it works or if I get an updated error message. Thanks :)
>>
>> On Wednesday, July 15, 2026 at 12:00:17 PM UTC-4 Michela Cavalieri wrote:
>>
>> 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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>>
>

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