Hi <span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; text-wrap-mode: nowrap;">Konstantin, </span><div><div style="margin: 0px; min-width: 0px; padding: 0px 0px 20px; width: auto; color: rgb(34, 34, 34); font-family: "Google Sans", Roboto, RobotoDraft, Helvetica, Arial, sans-serif; font-size: medium;"><div><div style="direction: ltr; margin: 8px 0px 0px; padding: 0px; position: relative; font-size: 0.875rem; overflow-x: hidden;"><div style="direction: ltr; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-alternates: normal; font-size-adjust: none; font-kerning: auto; font-optical-sizing: auto; font-feature-settings: normal; font-variation-settings: normal; font-variant-position: normal; font-variant-emoji: normal; font-stretch: normal; font-size: small; line-height: 1.5; font-family: Arial, Helvetica, sans-serif; overflow: auto hidden; position: relative;"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>here is my input below and scf never converges.</div><div><div>&GLOBAL</div><div> PROJECT C</div><div> RUN_TYPE ENERGY</div><div> PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_SET</div><div> POTENTIAL_FILE_NAME POTENTIAL</div><div> &MGRID</div><div> NGRIDS 4</div><div> CUTOFF 400</div><div> REL_CUTOFF 100</div><div> &END MGRID</div><div> &QS</div><div> METHOD GAPW</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 50</div><div> ADDED_MOS 10</div><div> CHOLESKY INVERSE</div><div> IGNORE_CONVERGENCE_FAILURE TRUE</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 300</div><div> &END SMEAR</div><div> &DIAGONALIZATION</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &MIXING</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.4</div><div> BETA 0.5</div><div> NBROYDEN 8</div><div> &END MIXING</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &END DFT</div><div> &SUBSYS</div><div>&KIND C</div><div> BASIS_SET ORB DZVP-GTH-BLYP-q4</div><div> POTENTIAL GTH-BLYP-q4</div><div>&END KIND</div><div>&CELL</div><div> A 0 2.4195442594936767 2.4195442594936767</div><div> B 2.4195442594936767 0 2.4195442594936767</div><div> C 2.4195442594936767 2.4195442594936767 0</div><div> PERIODIC XYZ</div><div> &END CELL</div><div> &COORD</div><div> C 0 0 0</div><div> C 0.60488606487341917 0.60488606487341917 0.60488606487341917</div><div> &END COORD</div><div> &END SUBSYS</div><div> &PRINT</div><div> &TOTAL_NUMBERS ON</div><div> &END TOTAL_NUMBERS</div><div> &END PRINT</div><div>&END FORCE_EVAL</div></div><div><br /></div><div><img src="https://mail.google.com/mail/u/0?ui=2&ik=18369dd5a3&attid=0.1&permmsgid=msg-a:r-698582025507268279&th=199f7a75a7b71558&view=fimg&fur=ip&permmsgid=msg-a:r-698582025507268279&sz=s0-l75-ft&attbid=ANGjdJ9wZtyegE_dKaoFa5iEDiOxyaA2n5W5uTSZhBTuZEoW4qlzSj70PRex8iHYOP7_PjMwq8o2aEFafNzuDhv7fplpS4yblAfKI22UcKGCKQcMr1WaddbF5SskMm8&disp=emb&realattid=ii_mgwcs99p0&zw" alt="image.png" width="562" height="145" tabindex="0" style="cursor: pointer; outline: 0px;" /></div></div></div></div></div></div><div style="clear: both;"></div></div></div>But if I change the position to below, it can converge quickly.<br />&COORD<br /> C 0 0 0<br /> C 0.35488606487341917 0.35488606487341917 0.35488606487341917<br /> &END COORD</div><div><br /></div><div>best,</div><div>Cong</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, October 18, 2025 at 3:49:16 AM UTC-4 Konstantin Tokarev 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;">Hi,<br><br>What basis set are you using? Small interatomic distances increase likeliness of linear dependence, so you have better chances of convergence when using smaller and less diffuse basis set. Also, in this case it might be worthwhile to try using plane wave basis set instead of Gaussian.<br><div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div lang="en-CH"><div><div><div><div> </div> </div> </div> </div> </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/ac36d786-7bb1-4e37-a33f-c1ffa11b0f48n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ac36d786-7bb1-4e37-a33f-c1ffa11b0f48n%40googlegroups.com</a>.<br />