Dear Jürg, Thank you for your suggestion. I followed your advice and adjusted my input as follows: <div><div>&SCF SCF_GUESS RESTART EPS_SCF 3.0E-7 MAX_SCF 50 MAX_SCF_HISTORY 5 &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 20 &END</div><div> &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL STEPSIZE 0.01 &END &END SCF However, I now encounter the following error:</div><div> </div><div>Cholesky decompose failed: the matrix is not positive definite or ill-conditioned. </div><div> </div><div>Do you have any further suggestions on how to address this issue? Best regards, Lang</div><div dir="ltr"></div></div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 22 April 2025 at 10:13:05 UTC+2 Jürg Hutter wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi try direct methods instead of CHOLESKY INVERSE_DBCSR and PRECOND_SOLVER INVERSE_UPDATE maybe that helps (at least it should avoid Hotelling's method) regards JH ________________________________________ 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 Lang Li <<a href data-email-masked rel="nofollow">lilan...@gmail.com</a>> Sent: Monday, April 21, 2025 11:59 PM To: cp2k Subject: [CP2K:21398] Hotelling Inversion Did Not Converge — Metal/Water Interface Dear CP2K Developers and Users, I’m encountering an issue while running a simulation involving a metal/water interface. Specifically, I fixed all metal atoms (while keeping the water molecules free) and received the following error during the SCF procedure: Hotelling inversion did not converge I'm using the 2nd generation CPMD method. Below is the relevant part of my input file: &SCF SCF_GUESS RESTART EPS_SCF 3.0E-7 MAX_SCF 50 MAX_SCF_HISTORY 5 CHOLESKY INVERSE_DBCSR &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 20 &END &END SCF &OT MINIMIZER DIIS PRECOND_SOLVER INVERSE_UPDATE PRECONDITIONER FULL_SINGLE_INVERSE STEPSIZE 0.01 &END OT This issue seems to be related to the SCF convergence when all metal atoms are constrained. I’d appreciate any suggestions or insights from others who may have encountered something similar. Thank you in advance for your help! Best regards, Lang -- 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><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/5d7b8639-475c-4b6c-b109-e1b6dd7b1293n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://groups.google.com/d/msgid/cp2k/5d7b8639-475c-4b6c-b109-e1b6dd7b1293n%2540googlegroups.com&source=gmail&ust=1746626885773000&usg=AOvVaw2izAsFpJim8As2AShNtQT5">https://groups.google.com/d/msgid/cp2k/5d7b8639-475c-4b6c-b109-e1b6dd7b1293n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/5d7b8639-475c-4b6c-b109-e1b6dd7b1293n%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/5d7b8639-475c-4b6c-b109-e1b6dd7b1293n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1746626885773000&usg=AOvVaw1q47YGs6u2NfGhCXfAGfmd">https://groups.google.com/d/msgid/cp2k/5d7b8639-475c-4b6c-b109-e1b6dd7b1293n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </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 visit <a href="https://groups.google.com/d/msgid/cp2k/91f7110c-11b5-44c8-9301-5e591e801f2dn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/91f7110c-11b5-44c8-9301-5e591e801f2dn%40googlegroups.com</a>.