Hi JH,<div> Thank you, I have just noticed your reply. Since then I have started PM6 semi empirical method but the SCF is not converging... not sure what I can change?</div><div>I have tried changing the minimiser, preconditioner, extrapolation, scf_guess etc but nothing is working right now. </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, January 22, 2024 at 1:08:51 PM UTC 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 without further information this question cannot be answered. 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 Alexandria Setiono <<a href data-email-masked rel="nofollow">stefani.a...@gmail.com</a>> Sent: Wednesday, January 17, 2024 11:39 PM To: cp2k Subject: Re: [CP2K:19770] help: Full_kinetic not available for semi-empirical methods Hi JH, thank you for the reply! I managed to get it working, however my SE calculations and my DFT calculations takes about the same time for the same structure. I was wondering how to fix this, perhaps maybe some sources that would help? Because I was under the impression that SE is order of magnitudes faster. Thank you so much once again! Stefani On Thursday, January 4, 2024 at 9:36:42 AM UTC Jürg Hutter wrote: Hi you need to choose another preconditioner for the OT method. See FORCE_EVAL/DFT/SCF/OT/PRECONDITIONER for options. I would suggest to use FULL_SINGLE_INVERSE 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 Alexandria Setiono <<a href data-email-masked rel="nofollow">stefani.a...@gmail.com</a>> Sent: Wednesday, January 3, 2024 12:01 AM To: cp2k Subject: [CP2K:19693] help: Full_kinetic not available for semi-empirical methods Dear CP2K community, I am a first year PhD Student new to CP2K. I am trying to use the Semi Empirical methods to get MD trajectories, however, I was returned with the following error: 'Full_kinetic not available for semi-empirical methods' I am wondering where I can find further informations about semi-empirical methods on cp2k or a way to fix this error. Any help is welcomed! :) thank you so much in advance! Many thanks, Stefani -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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