<div>Dear Giuseppe,</div><div>Have you already tried to run a series of test calculations with a smaller k-point grid, especially 1x1x1 with complex wave functions? CP2K prints some memory info at each MD step (Estimated peak process memory) and at the very end of a successful run. Do you have more output files such as from your batch system pointing to OOM-events?</div><div>Best,</div><div>Frederick</div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">Giuseppe Zollo schrieb am Donnerstag, 13. Februar 2025 um 11:16:41 UTC+1: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hello,thank you so much for your time.Unfortunately setting the wavefunctions to REAL was the only way to make the simulation proceed. Indeed if a do not include this flag (so as to assume complex wavefunctions) the simulation hangs, as reported here, at the initials of the first SCF loop and the run crashes.I'm using quite a lot memory so I assume that should not be a memory problem, should it be? ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.240530 -6.658276883875 2 0.153299 -6.681113186074 3 0.339530E-02 -6.698173661406 4 0.134821E-03 -6.698181647940 5 0.672005E-06 -6.698181660696 Energy components [Hartree] Total Energy :: -6.698181660696 Band Energy :: -1.311151959578 Kinetic Energy :: 3.482441966707 Potential Energy :: -10.180623627403 Virial (-V/T) :: 2.923415156586 Core Energy :: -8.233425335600 XC Energy :: -2.899318720305 Coulomb Energy :: 4.434562395209 Total Pseudopotential Energy :: -11.749206534330 Local Pseudopotential Energy :: -12.352996294377 Nonlocal Pseudopotential Energy :: 0.603789760047 Confinement :: 0.333392320232 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.483136 -13.146798 1 1 2.000 -0.172440 -4.692332 Total Electron Density at R=0: 4.671964 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 252 252.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ <div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 13 febbraio 2025 alle 10:44:01 UTC+1 Jürg Hutter ha scritto: </div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi I don't have time to look closer into your problem but a quick inspection of the input file shows a major problem in your definition for the k-points. The Wavefunction REAL option should not be used in you case, as the correct WFN for a MP Grid of 1 1 8 will have complex wavefunctions. regards JH ________________________________________ From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Giuseppe Zollo <<a rel="nofollow">1saq...@gmail.com</a>> Sent: Tuesday, February 11, 2025 12:15 PM To: cp2k Subject: [CP2K:21135] Graphene nano stripe (GNS) optimisation Dear All, I've been working for long time with QE. Now I'm trying to get some results with CP2K (I'm new of this nice code). A problem seems to arise for an edge patterned GNS I'm interested in. I hope to get some results with hybrid functionals that is very hard to obtain with plane waves as the unit cell is large. I get easy convergence only by using kpoints (no other attempt has been successful) and full periodic system (partial periodicity does not converge and system without kpoints and two unit cells along the stripe does not converge as well). But the point Is that the structure, that I know is stable from plane waves QE calculations, is completely destroyed after few optimisation steps. Maybe I'm missing something. Here I attach input, output and optimisation coordinates Any help will be appreciated, Regards -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%40googlegroups.com" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%2540googlegroups.com&source=gmail&ust=1739528280736000&usg=AOvVaw3xxt6Gab15EKdaxpplnHAo">https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1739528280736000&usg=AOvVaw1Xas0blkhJo4Gujn2UW0sk">https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </blockquote></div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/2baf861b-dad0-4ac9-baaa-1687ed066932n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/2baf861b-dad0-4ac9-baaa-1687ed066932n%40googlegroups.com</a>.