The original files are in the first posting. But I suppose those are no longer relevant. I have attached my input, basis set, and pseudopotential for silicon. Thank you for all your help.<div> </div><div>Cheers,</div><div>Tom </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, September 12, 2024 at 2:56:57 AM UTC-5 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 Obviously, you have a serious problem in your (secrete) input. Without further information it is impossible to help. 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 Thomas Kasel <<a href data-email-masked rel="nofollow">tomk...@gmail.com</a>> Sent: Wednesday, September 11, 2024 10:34 PM To: cp2k Subject: Re: [CP2K:20694] Incorrect Band gaps from simple calculations I managed to find a way to print the HOMO - LUMO gap from the pdos. The only problem now is that for some reason I get a band gap of 85 eV for silicon when using a hybrid functional. On Tuesday, September 10, 2024 at 1:54:25 PM UTC-5 Thomas Kasel wrote: Thanks to your suggestions I managed to get the SCF to converge for PBE based upon playing with the mixing. The only problem is now that CP2K is not printing the HOMO-LUMO gap. Is there a setting I can specify to force print the gap? Regards, Tom On Tuesday, September 10, 2024 at 4:45:21 AM UTC-5 Jürg Hutter wrote: Hi For silicon: if you are using the unit cell (with 2 atoms) you need a large number of k-points. In this case SCF needs diagonalization and an appropriate mixing scheme. I would also add smearing of occupation numbers. If you have this working, you can start investigating basis sets for convergence. For graphene: The problem is the Dirac cone at the K special point. Selecting a matching cell and k-point sampling is mandatory to get correct results. There is ample literature addressing this problem. 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 Thomas Kasel <<a href data-email-masked rel="nofollow">tomk...@gmail.com</a>> Sent: Monday, September 9, 2024 10:50 PM To: cp2k Subject: [CP2K:20677] Incorrect Band gaps from simple calculations Hello All, As a test I am trying to accurately (relatively) reproduce the band gaps of silicon and graphene structures using PBE. I have however, run into an issue where graphene gives a band gap of 1.2 eV while silicon gives a band gap of 0.18 eV, the exact opposite of what one would expect. I would like to ask what it is I am doing wrong in my calculations. Attached is a zip file containing all my input files including basis set and pseudopotentials. Additionally, I cannot seem to get the SCF to converge unless I specify: &OT PRECONDITIONER FULL_ALL MINIMIZER CG &END OT Why is this setting so critical to SCF convergence in these cases? Cheers and thanks in advance, Tom -- 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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