Hi JH,<div>Thanks for your advice! I will try this and see how it goes!</div><div> </div><div>Stefani </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 21, 2024 at 9:16:52 AM 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 I trust that you have checked your input geometry and box sizes and that this is not the cause of the convergences problems. Why are you using LSD for a system with even number of electrons? Do you expect a complicated spin state? The main source of problems is most likely the electrostatic terms in PBC with the PM6 Hamiltonian. There are two options 1) a cutoff and long range correction and 2) a multipole Ewald method. You should only choose one, don't mix them. This code is rather old and is not used often (most people use TB for such systems). The algorithms need a careful selection of rather many parameters. I would suggest to start testing with a smaller, simpler system and find a set of parameters that you can trust. 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 Alex Lyu <<a href data-email-masked rel="nofollow">stefani.a...@gmail.com</a>> Sent: Tuesday, February 20, 2024 7:26 PM To: cp2k Subject: Re: [CP2K:19935] help: Full_kinetic not available for semi-empirical methods Hi JH, 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? I have tried changing the minimiser, preconditioner, extrapolation, scf_guess etc but nothing is working right now. On Monday, January 22, 2024 at 1:08:51 PM UTC Jürg Hutter wrote: 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. 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>>. 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