<div>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.</div><div><br /></div><div>An alternative would be to describe your system as a 3D-periodic system if the boy in the non-periodic direction carries enough vacuum.</div><div>Best</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 18:01:49 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 :)<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 15, 2026 at 12:00:17 PM UTC-4 Michela Cavalieri wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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?<br><br><div>Funnily enough, while I was trying to understand this, I found this <a href="https://groups.google.com/g/cp2k/c/-pJubMFm70Y" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/g/cp2k/c/-pJubMFm70Y&source=gmail&ust=1784218409868000&usg=AOvVaw07rnPm77MW-Ii0Cu_0Scdo">thread from last year where the two of spoke about a similar issue</a>! I am now trying NUMERICAL stress tensor following your advice (left the system in 2D for now).</div><div><br></div><div>Thank you,</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, July 15, 2026 at 9:44:24 AM UTC-4 Frederick Stein wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Michela,</div><div>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.</div><div>Best,</div><div>Frederick</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Michela Cavalieri schrieb am Mittwoch, 15. Juli 2026 um 15:35:46 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Good morning Dr. Stein and CP2K community!</div><div><br></div><div>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.</div><div><br></div><div>The changes I made, as mentioned earlier, include the new library you suggested + PRINT_LEVEL HIGH.<br><br>The files that were generated include:<br>- .out and .err (attached)<br>- a number of localLog.out files<br>- a number of nonbonded_nl.out files<br>- ELF, efield, hartree, ELECTRON_DENSITY, TOTAL_DENSITY, WFN cubes<br>- a restart.wfn file</div><div><br></div><div>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.<br><br></div><div>Notably for the output and error files,</div><div>1. The .err reports an OpenFabrics error.</div><div>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".</div><div></div><div><br>Kindly let me know if I should upload anything else!</div><div><br></div><div>Thank you, </div><div><br></div><div>Michela</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, July 14, 2026 at 9:40:29 AM UTC-4 Michela Cavalieri wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>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.</div><div><br></div><div>Thank you very much!<br>Michela</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, July 9, 2026 at 11:25:07 AM UTC-4 Stein, Dr. Frederick wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Michela,
<br>Sorry for the long time to respond. I guess it is just a very special
<br>question.
<br>Your system may be too large for the internal FFT library. Please consider
<br>PREFERRED_FFT_LIBRARY FFTW3. I have just run the calculation with FFTW3 but
<br>replaced your system with hydrogen such that the underlying FFT-grids should
<br>be the same. If you still observe an error, could you increase the print
<br>level and send a suitable output file.
<br>Best,
<br>Frederick
<br></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
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