<div>Hi Michela,</div><div>Yes, unfortunately, some combinations are either not implemented or well tested with 2D-periodic systems. Either employ numerical stress tensors or treat your system as 3D-periodic. In the latter case, you should set the CONSTRAINT keyword in the MOTION/CELL_OPT section.</div><div>Best,</div><div>Frederick<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Michela Benazzi schrieb am Dienstag, 21. Januar 2025 um 19:10:12 UTC+1:<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>Hello Dr. Stein,</div><div><br></div><div>Thank you for the reminder. Just to update everyone on how I fixed it, my process was:</div><div><br></div><div>1. Trying IMPLICIT POISSON_SOLVER. That gave me this error: "No stress tensor is implemented for the implicit Poisson solver".<br> > My first MD step converged, then the simulation crashed and I got this error. I unfortunately do need a stress tensor (I was using ANALYTICAL) because I will eventually increase the pressure of my unit cell after converging at 1 bar. So, I tried:</div><div>2. ANALYTIC POISSON_SOLVER (kept ANALYTICAL STRESS_TENSOR). The error was: " Stress Tensor not tested for 2D systems".<br> > Even after checking CP2K source code, I was a bit confused. I am not sure if it is a CP2K limitation; I checked the papers linked under POISSON_SOLVER and I could not understand how to check for compatibility with different stress tensor. If anyone has a few minutes, I would love a tip!<br>3. ANALYTIC POISSON_SOLVER, NUMERICAL STRESS_TENSOR. Running smoothly with no errors.</div><div><br></div><div>Thank you kindly for your time!<br><br>Michela<br></div> <br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, January 15, 2025 at 1:03:59 PM UTC-5 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>Hi Michela,</div><div>Correct. CP2K defines default values for most input keywords. The default value for CUTOFF is 280 Ry by the way. In the manual, the defaults are provided in the format "<keyword>: <type of keyword> = <default value>".</div><div>Thus, you should always set the PERIODIC keyword.<br></div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Michela Benazzi schrieb am Mittwoch, 15. Januar 2025 um 18:50:36 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Frederick, thank you for your response! However, I do not have an active POISSON keyword/section. Are you saying that the POISSON solver is being used anyways?<br><br>Michela<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, January 14, 2025 at 9:30:52 AM UTC-5 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>By default, the Poisson solver assumes 3D-periodic systems (compare the manual <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html&source=gmail&ust=1737575048763000&usg=AOvVaw3-dZ4BopnO7hsrmDp5nDi-">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html</a>).</div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Michela Benazzi schrieb am Dienstag, 14. Januar 2025 um 15:29:12 UTC+1:<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 everyone,<br><br>I am getting this error:<br> <span>*** WARNING in pw_env_methods.F:742 :: The selected periodicities in the *** *** sections &CELL and &POISSON do not match<br><br></span><div><span>However, if you view my input file <b>below</b>, you will be able to see that I do not have an active POISSON section. SCF steps are converging as normal and my job is going through, so I am not quite sure if I should be worried or disregard the error. I would appreciate any help with interpreting it! Thank you kindly,</span></div><div><span><br></span></div><div><span>Michela<br></span></div><br><div> &GLOBAL<br> PROJECT_NAME 24h<br> RUN_TYPE MD<br> PRINT_LEVEL LOW<br> SAVE_MEM T<br> PREFERRED_DIAG_LIBRARY ScaLAPACK<br> &END GLOBAL<br> <br> &MOTION<br> &MD<br> ENSEMBLE NPT_I<br> STEPS 25000<br> TIMESTEP 0.5<br> TEMPERATURE 1.2+03<br> &BAROSTAT<br> PRESSURE 1.0100000000000000E+00<br> TIMECON 50<br> &THERMOSTAT<br> TYPE NOSE<br> &NOSE<br> TIMECON 50<br> &END NOSE<br> &END THERMOSTAT<br> &END BAROSTAT<br> &THERMOSTAT<br> TYPE NOSE<br> &NOSE<br> TIMECON 50<br> &END NOSE<br> REGION GLOBAL<br> &END THERMOSTAT<br> &END MD<br> <br> &PRINT<br> &TRAJECTORY SILENT<br> &EACH<br> MD 1<br> &END EACH<br> &END TRAJECTORY<br> &CELL SILENT<br> &EACH<br> MD 1<br> &END EACH<br> &END CELL<br> &VELOCITIES SILENT<br> &EACH<br> MD 1<br> &END EACH<br> &END VELOCITIES<br> &FORCES SILENT<br> &EACH<br> MD 1<br> &END EACH<br> &END FORCES<br> &RESTART SILENT<br> &EACH<br> MD 1<br> &END EACH<br> &END RESTART<br> &END PRINT<br> &END MOTION<br> <br> <br> &FORCE_EVAL<br> METHOD QS<br> STRESS_TENSOR ANALYTICAL<br> &DFT<br> BASIS_SET_FILE_NAME /opt/cp2k/data/BASIS_MOLOPT<br> POTENTIAL_FILE_NAME /opt/cp2k/data/POTENTIAL<br> &SCF<br> MAX_SCF 300<br> EPS_SCF 1.0000000000000002E-06<br> SCF_GUESS ATOMIC<br> ADDED_MOS 60<br> &DIAGONALIZATION T<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &SMEAR T<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE 1.2000E+03<br> &END SMEAR<br> &MIXING T<br> METHOD BROYDEN_MIXING<br> ALPHA 5.0000000000000002E-02<br> &END MIXING<br> &PRINT<br> &RESTART OFF<br> &END RESTART<br> &END PRINT<br> &END SCF<br> &QS<br> EPS_DEFAULT 1.0000000000000000E-10<br> EXTRAPOLATION PS<br> METHOD GPW<br> &END QS<br> &MGRID<br> NGRIDS 5<br> CUTOFF 6.0000000000000000E+02<br> &END MGRID<br> &XC #should I add cutoffs?<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &SUBSYS<br> &CELL<br> A 11.452 0 0<br> B 0 11.452 0<br> C 0 0 34.356<br> PERIODIC XY<br> &END CELL<br> &KIND Al<br> BASIS_SET SZV-MOLOPT-SR-GTH<br> ELEMENT Al<br> POTENTIAL GTH-PBE-q3<br> &END KIND<br> &TOPOLOGY<br> COORD_FILE_NAME 64Al.xyz<br> COORD_FILE_FORMAT XYZ<br> NUMBER_OF_ATOMS 64<br> &END TOPOLOGY<br> &END SUBSYS<br> &END FORCE_EVAL<br></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/5835616c-5c7c-48e6-bf8d-70c02b5461cfn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/5835616c-5c7c-48e6-bf8d-70c02b5461cfn%40googlegroups.com</a>.<br />