<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=Windows-1252"> <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"> That’s your decision depending on the system and the properties you are interested in, e.g. you will need k points, if you want to plot the band structure.<o:p></o:p> On the other hand, a 3x3x3 supercell is roughly equivalent to using 3x3x3 k points with the 1x1x1 cell.<o:p></o:p> <o:p> </o:p> <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 eitan eidelstein <eitan.eidelstein@gmail.com> Date: Tuesday, 22 November 2022 at 13:55 To: cp2k <cp2k@googlegroups.com> Subject: Re: [CP2K:18071] SCF run NOT converged<o:p></o:p> </div> <div> So, your suggestion is not to use k points at all (or only Gamma point)?<o:p></o:p> </div> <o:p> </o:p> <div> <div> On Tuesday, November 22, 2022 at 1:03:31 PM UTC+2 Matthias Krack wrote:<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"> <div> <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.<o:p></o:p> </div> </div> <div> <div> <o:p></o:p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of eitan eidelstein <eitan.ei...@gmail.com> Date: Tuesday, 22 November 2022 at 11:44 To: cp2k <cp...@googlegroups.com> Subject: Re: [CP2K:18069] SCF run NOT converged<o:p></o:p> </div> <div> Thanks, I will try those.<o:p></o:p> </div> <div> Can you explain why MULTIPLE_UNIT_CELL 3 3 3 is helping for PERIODIC XYZ? and why 3 instead of 2?<o:p></o:p> </div> <o:p></o:p> <div> <div> On Monday, November 21, 2022 at 6:26:18 PM UTC+2 Matthias Krack wrote:<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-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> Hi<o:p></o:p> · try a supercell, e.g. 3x3x3 (MULTIPLE_UNIT_CELL keyword in &CELL and &TOPOLOGY section), instead of k points<o:p></o:p> · Increase the cutoff to 400 Ry<o:p></o:p> · Increase the smearing temperature if needed<o:p></o:p> <o:p></o:p> HTH<o:p></o:p> <o:p></o:p> M.<o:p></o:p> </div> </div> <div> <div> <o:p></o:p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of eitan eidelstein <eitan.ei...@gmail.com> Date: Monday, 21 November 2022 at 14:15 To: cp2k <cp...@googlegroups.com> Subject: [CP2K:18066] SCF run NOT converged<o:p></o:p> </div> <div> Hi,<o:p></o:p> </div> <div> This calculation is not converging.<o:p></o:p> </div> <div> I will be delighted for any sugestion.<o:p></o:p> </div> <div> Thanks, <o:p></o:p> </div> <div> Eitan.<o:p></o:p> </div> <div> <o:p></o:p> </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 <o:p></o:p> <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<o:p></o:p> </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 cp2k+uns...@googlegroups.com. 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"> https://groups.google.com/d/msgid/cp2k/061d18c5-ce60-480d-851c-9715141d40d3n%40googlegroups.com</a>.<o:p></o:p> </div> </div> </blockquote> </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 cp2k+uns...@googlegroups.com<o:p></o:p> </div> </div> <div> <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"> https://groups.google.com/d/msgid/cp2k/0e614388-4c59-4540-b3cf-7b54182551f8n%40googlegroups.com</a>.<o:p></o:p> </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>. 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