<div>So, your suggestion is not to use k points at all (or only Gamma point)?</div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 22, 2022 at 1:03:31 PM UTC+2 Matthias Krack wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> A supercell with at least ~12A in each direction is most likely more efficient than a primitive cell with a large number of k points. CP2K/Quickstep employs localized Gaussian functions as basis set and their interaction range is not impacted by the cell size. Therefore many computational steps do not benefit from a small cell. On the other hand, several features are not yet available with k points and thus, if k points are dispensable, more feature are available.</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of eitan eidelstein <<a href data-email-masked rel="nofollow">eitan.ei...@gmail.com</a>> Date: Tuesday, 22 November 2022 at 11:44 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:18069] SCF run NOT converged </div> <div> Thanks, I will try those. </div> <div> Can you explain why MULTIPLE_UNIT_CELL 3 3 3 is helping for PERIODIC XYZ? and why 3 instead of 2? </div> <div> <div> On Monday, November 21, 2022 at 6:26:18 PM UTC+2 Matthias Krack wrote: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> Hi · try a supercell, e.g. 3x3x3 (MULTIPLE_UNIT_CELL keyword in &CELL and &TOPOLOGY section), instead of k points · Increase the cutoff to 400 Ry · Increase the smearing temperature if needed HTH M. </div> </div> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of eitan eidelstein <<a href data-email-masked rel="nofollow">eitan.ei...@gmail.com</a>> Date: Monday, 21 November 2022 at 14:15 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18066] SCF run NOT converged </div> <div> Hi, </div> <div> This calculation is not converging. </div> <div> I will be delighted for any sugestion. </div> <div> Thanks, </div> <div> Eitan. </div> <div> </div> &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH #BASIS_SET_FILE_NAME BASIS_SET #POTENTIAL_FILE_NAME POTENTIAL POTENTIAL_FILE_NAME POTENTIAL_UZH CHARGE 0 SPIN_POLARIZED .TRUE. # SPIN_POLIRIZED MULTIPLICITY 1 RELAX_MULTIPLICITY 0.1 &MGRID CUTOFF 200 &END MGRID &POISSON PERIODIC XYZ poisson_solver periodic &END POISSON &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-10 MAX_SCF 1000 ADDED_MOS 100 &DIAGONALIZATION ALGORITHM STANDARD EPS_ADAPT 0.001 &END DIAGONALIZATION &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &MIXING METHOD BROYDEN_MIXING ALPHA 0.2 BETA 1.5 NBROYDEN 8 &END MIXING &END SCF &XC <div> &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &KPOINTS SCHEME MONKHORST-PACK 30 30 30 &END KPOINTS &PRINT &DOS FILENAME dos NDIGITS 14 &END DOS &PDOS FILENAME pdos # print all projected DOS available: NLUMO -1 # split the density by quantum number: COMPONENTS .TRUE. &END PDOS &END PRINT &END DFT &SUBSYS &PRINT &SYMMETRY ALL &END &END PRINT &CELL # 8.104532945 4.0522664725 A [bohr] 8.104532945 4.0522664725 4.0522664725 B [bohr] 4.0522664725 8.104532945 4.0522664725 C [bohr] 4.0522664725 4.0522664725 8.104532945 PERIODIC XYZ &END CELL &KIND Co1 ELEMENT Co BASIS_SET DZVP-MOLOPT-PBE-GTH-q17 #BASIS_SET DZV-GTH-PADE #POTENTIAL GTH-PBE POTENTIAL GTH-PBE-q17 #&BS # &ALPHA # &END # &BETA # &END #&END BS #MAGNETIZATION 1.0 &END KIND &KIND Co2 ELEMENT Co BASIS_SET DZVP-MOLOPT-PBE-GTH-q17 #BASIS_SET DZV-GTH-PADE #POTENTIAL GTH-PBE POTENTIAL GTH-PBE-q17 #&BS # &ALPHA # &END # &BETA # &END #&END BS #MAGNETIZATION -1.0 &END KIND &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-PBE-GTH-q6 #BASIS_SET DZVP-GTH-PADE #POTENTIAL GTH-PBE POTENTIAL GTH-PBE-q6 &END KIND &COORD SCALED Co1 0.0 0.0 0.0 Co2 0.5 0.5 0.5 O 0.25 0.25 0.25 O 0.75 0.75 0.75 &END COORD &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT CoO RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL </div> </div> </div> <div> <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/061d18c5-ce60-480d-851c-9715141d40d3n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/061d18c5-ce60-480d-851c-9715141d40d3n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1669202582665000&usg=AOvVaw0kdQvFMSptqppxr0bSnwGu">https://groups.google.com/d/msgid/cp2k/061d18c5-ce60-480d-851c-9715141d40d3n%40googlegroups.com</a>. </div> </div> </blockquote> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0e614388-4c59-4540-b3cf-7b54182551f8n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/0e614388-4c59-4540-b3cf-7b54182551f8n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1669202582665000&usg=AOvVaw04vjHnCNZ1Uv9gUBCbi55T">https://groups.google.com/d/msgid/cp2k/0e614388-4c59-4540-b3cf-7b54182551f8n%40googlegroups.com</a>. </div> </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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2e6f2ae5-ad82-4a32-bda2-3dbe4593e7f6n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/2e6f2ae5-ad82-4a32-bda2-3dbe4593e7f6n%40googlegroups.com</a>.