<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> Hi<o:p></o:p> <o:p> </o:p> Did you already try to increase the OMP_STACKSIZE (e.g. export OMP_STACKSIZE=64MB)? Your original output shows that you are using the default size which might be too small.<o:p></o:p> <o:p> </o:p> HTH<o:p></o:p> <o:p> </o:p> Matthias <o:p></o:p> <o:p> </o:p> <div id="mail-editor-reference-message-container"> <div> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Giuseppe Zollo <1saqquara@gmail.com> Date: Thursday, 13 February 2025 at 11:16 To: cp2k <cp2k@googlegroups.com> Subject: Re: [CP2K:21143] Graphene nano stripe (GNS) optimisation<o:p></o:p> </div> Hello,<o:p></o:p> thank you so much for your time.<o:p></o:p> 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.<o:p></o:p> I'm using quite a lot memory so I assume that should not be a memory problem, should it be?<o:p></o:p> <o:p> </o:p> *******************************************************************************<o:p></o:p> Iteration Convergence Energy [au]<o:p></o:p> *******************************************************************************<o:p></o:p> 1 0.240530 -6.658276883875<o:p></o:p> 2 0.153299 -6.681113186074<o:p></o:p> 3 0.339530E-02 -6.698173661406<o:p></o:p> 4 0.134821E-03 -6.698181647940<o:p></o:p> 5 0.672005E-06 -6.698181660696<o:p></o:p> <o:p> </o:p> Energy components [Hartree] Total Energy :: -6.698181660696<o:p></o:p> Band Energy :: -1.311151959578<o:p></o:p> Kinetic Energy :: 3.482441966707<o:p></o:p> Potential Energy :: -10.180623627403<o:p></o:p> Virial (-V/T) :: 2.923415156586<o:p></o:p> Core Energy :: -8.233425335600<o:p></o:p> XC Energy :: -2.899318720305<o:p></o:p> Coulomb Energy :: 4.434562395209<o:p></o:p> Total Pseudopotential Energy :: -11.749206534330<o:p></o:p> Local Pseudopotential Energy :: -12.352996294377<o:p></o:p> Nonlocal Pseudopotential Energy :: 0.603789760047<o:p></o:p> Confinement :: 0.333392320232<o:p></o:p> <o:p> </o:p> Orbital energies State L Occupation Energy[a.u.] Energy[eV]<o:p></o:p> <o:p> </o:p> 1 0 2.000 -0.483136 -13.146798<o:p></o:p> <o:p> </o:p> 1 1 2.000 -0.172440 -4.692332<o:p></o:p> <o:p> </o:p> <o:p> </o:p> Total Electron Density at R=0: 4.671964<o:p></o:p> Re-scaling the density matrix to get the right number of electrons<o:p></o:p> # Electrons Trace(P) Scaling factor<o:p></o:p> 252 252.000 1.000<o:p></o:p> <o:p> </o:p> <o:p> </o:p> SCF WAVEFUNCTION OPTIMIZATION<o:p></o:p> <o:p> </o:p> Step Update method Time Convergence Total energy Change<o:p></o:p> ------------------------------------------------------------------------------<o:p></o:p> <o:p> </o:p> <div> <div> Il giorno giovedì 13 febbraio 2025 alle 10:44:01 UTC+1 Jürg Hutter ha scritto:<o:p></o:p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> 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: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Giuseppe Zollo <1saq...@gmail.com> 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 cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%40googlegroups.com" target="_blank"> 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" target="_blank">https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. <o:p></o:p> </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>. 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