I will admit I am new to CP2K and used a lot of setting I found online in various powerpoints. <div>I am trying to call the HSE06 functional.<br /><br /></div><div>Regards,</div><div>Tom</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, September 12, 2024 at 11:54:59 AM UTC-5 Lucas Lodeiro 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 dir="ltr">Hi<div><br></div><div>there are many weird things from my point of view. </div><div>the main ones are: </div><div>*CUTOFF of 600 eV (44 Ry), which is less than the used RELCUTOFF of 60 Ry... you must use N times the RELCUTOFF for the CUTOFF.</div><div>*small cell without kpoints... you must use supercell (4x4x4 for example) or kpoint mesh to properly get the electronic structure.</div><div>*your functional definition does not make sense to me... which functional form are you pointing out?</div><div>*why add all virtual orbitals? it is not useful at all, and very expensive.</div><div><br></div><div>Regards - Lucas</div><div><br></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El jue, 12 sept 2024 a las 12:48, Thomas Kasel (<<a href data-email-masked rel="nofollow">tomk...@gmail.com</a>>) escribió:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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><br></div><div>Cheers,</div><div>Tom<br><br></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:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi
<br>
<br>Obviously, you have a serious problem in your (secrete) input.
<br>Without further information it is impossible to help.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Thomas Kasel <<a rel="nofollow">tomk...@gmail.com</a>>
<br>Sent: Wednesday, September 11, 2024 10:34 PM
<br>To: cp2k
<br>Subject: Re: [CP2K:20694] Incorrect Band gaps from simple calculations
<br>
<br>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.
<br>
<br>On Tuesday, September 10, 2024 at 1:54:25 PM UTC-5 Thomas Kasel wrote:
<br>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?
<br>
<br>Regards,
<br>Tom
<br>
<br>On Tuesday, September 10, 2024 at 4:45:21 AM UTC-5 Jürg Hutter wrote:
<br>Hi
<br>
<br>For silicon: if you are using the unit cell (with 2 atoms) you need a large number of k-points.
<br>In this case SCF needs diagonalization and an appropriate mixing scheme. I would also add smearing
<br>of occupation numbers. If you have this working, you can start investigating basis sets for convergence.
<br>
<br>For graphene: The problem is the Dirac cone at the K special point. Selecting a matching cell and k-point
<br>sampling is mandatory to get correct results. There is ample literature addressing this problem.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Thomas Kasel <<a rel="nofollow">tomk...@gmail.com</a>>
<br>Sent: Monday, September 9, 2024 10:50 PM
<br>To: cp2k
<br>Subject: [CP2K:20677] Incorrect Band gaps from simple calculations
<br>
<br>Hello All,
<br>
<br>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.
<br>
<br>Additionally, I cannot seem to get the SCF to converge unless I specify:
<br>
<br>&OT
<br>PRECONDITIONER FULL_ALL
<br>MINIMIZER CG
<br>&END OT
<br>
<br>Why is this setting so critical to SCF convergence in these cases?
<br>
<br>Cheers and thanks in advance,
<br>Tom
<br>
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