For anyone looking this up, this is probably due to the usage of Pulay mixing.<div><br /></div><div>https://github.com/cp2k/cp2k/issues/2360<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday 24 August 2022 at 08:12:19 UTC-4 Thomas Kühne 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;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Mithun M, <div><br></div><div>certainly EPS_DEFAULT (at least 10E-10, better 10E-12) is not low enough und CUTOFF (280, better 320+ Ry) too low. </div><div>Also, I would also reduce EPS_SCF (~10E-6, when using traditional diagonalization). </div><div><br></div><div>Best, </div><div>Thomas Kühne<br><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 24.08.2022 um 12:53 schrieb Mithun M <<a href data-email-masked rel="nofollow">mith...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div>Dear All, </div><div>Please see the error I received while optimizing a geometry.</div><div><br></div><b>Bad condition number R_COND = 2.214E-19 (smaller than the machine working precision) </b><br><div><b><br></b></div><div>Please also see the full input here. </div><div><br></div><div>&GLOBAL<br> PROJECT H2O<br> RUN_TYPE GEO_OPT<br> PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD QS<br> &SUBSYS<br> &CELL<br> ABC 25 25 25<br> &END CELL<br> &COORD<br></div><div>.......................................</div><div>&END COORD<br> &KIND H<br> BASIS_SET TZVP-GTH<br> POTENTIAL GTH-PBE-q1<br> &END KIND<br> &KIND O<br> BASIS_SET TZVP-GTH<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &KIND C<br> BASIS_SET TZVP-GTH<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND N<br> BASIS_SET TZVP-GTH<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br><br> &END SUBSYS<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_SETS<br> POTENTIAL_FILE_NAME POTENTIAL<br> &QS<br> EPS_DEFAULT 1.0E-7<br> &END QS<br> &MGRID<br> CUTOFF 200<br> NGRIDS 4<br> REL_CUTOFF 30<br> &END MGRID<br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-05<br> MAX_SCF 200<br> &DIAGONALIZATION T<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING T<br> ALPHA 0.5<br> METHOD PULAY_MIXING<br> NPULAY 5<br> &END MIXING<br> &PRINT<br> &RESTART OFF<br> &END RESTART<br> &END PRINT<br> &END SCF<br></div><div> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br>&END FORCE_EVAL<br>&MOTION<br> &GEO_OPT<br> TYPE MINIMIZATION<br> MAX_DR 1.0E-03<br> MAX_FORCE 1.0E-03<br> RMS_DR 1.0E-03<br> RMS_FORCE 1.0E-03<br> MAX_ITER 200<br> OPTIMIZER CG<br> &CG<br> MAX_STEEP_STEPS 0<br> RESTART_LIMIT 9.0E-01<br> &END CG<br> &END GEO_OPT<br> &CONSTRAINT<br> &FIXED_ATOMS<br> COMPONENTS_TO_FIX XYZ<br> LIST 1<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br>&END MOTION<br></div><div><br></div><div><br></div><div>I look forward in hearing from you all. Thanks in Advance.</div><div><br></div><div>With Regards </div><div>Mithun M </div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div> -- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/21293e28-b163-4e2b-875e-0cde9a94d73dn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://groups.google.com/d/msgid/cp2k/21293e28-b163-4e2b-875e-0cde9a94d73dn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1716639967101000&usg=AOvVaw3JzgK48hMiO8VfGvUV8yic">https://groups.google.com/d/msgid/cp2k/21293e28-b163-4e2b-875e-0cde9a94d73dn%40googlegroups.com</a>.<br> </div></blockquote></div><br></div><br><br><div> <div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">==============================</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Thomas D. Kühne</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Dynamics of Condensed Matter</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Chair of Theoretical Chemistry</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">University of Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Warburger Str. 100</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">D-33098 Paderborn</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">Germany</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href data-email-masked rel="nofollow">thomas...@upb.de</a></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-variant-east-asian:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><a href="tel:+49%205251%20605726" value="+495251605726" target="_blank" rel="nofollow">+49/(0)5251/60-5726</a></div></div></div></div></div> </div> <br></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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/81472a1f-4685-48c4-bfd2-7740daaaf60an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/81472a1f-4685-48c4-bfd2-7740daaaf60an%40googlegroups.com</a>.<br />