[CP2K-user] [CP2K:22336] Troubleshooting: changing periodicity and index to radix array not found

[Johann Pototschnig]

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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