Dear Jürg, Michael, Thomas,<div>Thank you for the answers. I use the master git branch, and the UKS tblite simply doesn't work as UKS. I hope to get a reply from someone who cares about tblite integration into CP2K just now.</div><div><br /></div><div>But meanwhile, I do not understand the internal spin-dependent now. Please have a look at the attachment. I tried </div><div>Multiplicity=3 and got a strange result. There is no spin difference at the end! </div><div>And it has nothing to do with xTB; the same is for DFT PBE.</div><div>Only with OT do I get the expected result.</div><div>What do I not understand?</div><div><br /></div><div>Thank you in advance,</div><div>Dmitry<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Thomas Kühne schrieb am Dienstag, 9. Juni 2026 um 00:30:36 UTC+2:<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 style="line-break:after-white-space">Hi everybody, <div><br></div><div>there have been some recent new developments. In conjunction with tblite 0.6.0 </div><div>CP2K now supports GFN2 for periodic systems incl. k-points and via analytic </div><div>gradients and stress tensor for RKS and UKS. Have a look at the recent preprint, </div><div>as well as the recent regtests and <a href="https://github.com/DCM-Uni-Paderborn/Periodic-GFN2-Benchmarks" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/DCM-Uni-Paderborn/Periodic-GFN2-Benchmarks&source=gmail&ust=1781068973260000&usg=AOvVaw2pqMVD40kmx49mUNa9AbSv">https://github.com/DCM-Uni-Paderborn/Periodic-GFN2-Benchmarks</a></div><div>for representative sample inputs. </div><div><br></div><div>Greetings, </div><div>Thomas</div><div><br></div><div><div style="display:block"><div style="display:inline-block" role="link"><a style="border-radius:10px;font-family:-apple-system,Helvetica,Arial,sans-serif;display:block;width:300px;overflow:hidden;text-decoration:none" rel="nofollow" href="https://chemrxiv.org/doi/abs/10.26434/chemrxiv.15003939/v1" dir="ltr" role="button" width="300" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://chemrxiv.org/doi/abs/10.26434/chemrxiv.15003939/v1&source=gmail&ust=1781068973260000&usg=AOvVaw3wnj7l8eDl93QXSVWVpHQQ"><table style="table-layout:fixed;border-collapse:collapse;width:300px;background-color:#e5e6e9;font-family:-apple-system,Helvetica,Arial,sans-serif" cellpadding="0" cellspacing="0" border="0" width="300"><tbody><tr><td><table bgcolor="#E5E6E9" cellpadding="0" cellspacing="0" width="300" style="table-layout:fixed;font-family:-apple-system,Helvetica,Arial,sans-serif;background-color:rgba(229,230,233,1)"><tbody><tr><td style="padding:8px 0px 8px 0px"><div style="max-width:100%;margin:0px 16px 0px 16px;overflow:hidden"><div style="word-wrap:break-word;font-weight:400;font-size:11px;overflow:hidden;text-overflow:ellipsis;text-align:left"><a rel="nofollow" href="https://chemrxiv.org/doi/abs/10.26434/chemrxiv.15003939/v1" style="text-decoration:none" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://chemrxiv.org/doi/abs/10.26434/chemrxiv.15003939/v1&source=gmail&ust=1781068973260000&usg=AOvVaw3wnj7l8eDl93QXSVWVpHQQ"><font color="#808080" style="color:rgba(0,0,0,0.498039)">chemrxiv.org</font></a></div></div></td><td style="padding:0px 12px 0px 0px" width="32"><a rel="nofollow" href="https://chemrxiv.org/doi/abs/10.26434/chemrxiv.15003939/v1" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://chemrxiv.org/doi/abs/10.26434/chemrxiv.15003939/v1&source=gmail&ust=1781068973260000&usg=AOvVaw3wnj7l8eDl93QXSVWVpHQQ"><img style="display:inline-block;width:32px;min-height:32px" width="32" height="32"></a></td></tr></tbody></table></td></tr></tbody></table></a></div></div><br><div><br><blockquote type="cite"></blockquote></div></div></div><div style="line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 08.06.2026 um 11:51 schrieb Michael LaCount <<a href data-email-masked rel="nofollow">lacou...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="line-break:after-white-space"><div><div><blockquote type="cite"><div>I looked into this earlier this year.<br><br>Tblite does seem to support the spin polarized version (spGFNn) see <a href="https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27185" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27185&source=gmail&ust=1781068973260000&usg=AOvVaw2g2BSvLeJ85UGjLTa0ffP4">https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.27185</a> "All (sp)GFNn-xTB calculations were performed with the tblite v. 0.3.0 development version either as a standalone or in the xtb v. 6.5.1 development version." A bit ambiguous but it seems to me to read like tblite supported spGFN-xTB.<div><br></div><div>But I'll note that I found using LSD with TBLITE GFN1 doesn't work properly (at least in v2026.1) (see <a href="https://github.com/cp2k/cp2k/issues/4818" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k/issues/4818&source=gmail&ust=1781068973260000&usg=AOvVaw3waOmory2VE5UDdQEQ9Yum">https://github.com/cp2k/cp2k/issues/4818</a> and <a href="https://github.com/cp2k/cp2k/pull/4804" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k/pull/4804&source=gmail&ust=1781068973260000&usg=AOvVaw1TNid9PaleXqT6ZFb5AaeM">https://github.com/cp2k/cp2k/pull/4804</a>). Also TBLITE with GFN2 has (or at least had) some odd behavior assigning electrons for nitrogen.</div><div><br></div><div>In short, at least as of CP2K 2026.1 there is no way (to my knowledge) to get a proper spGFNn calculation done with CP2K. The best you can do is triplet GFN0/1 using the internal CP2K implementation of XTB.</div><div><br></div><div>Best,</div><div>Michael</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 8, 2026 at 7:12:08 AM UTC-7 Jürg Hutter 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">Hi
<br>
<br>This extension is not included in the CP2K native gfn0/1 xTB Hamiltonians.
<br>
<br>I don't know if it is available through tblite, but most likely it has to be triggered by a
<br>keyword and defaults to the original spinless Hamiltonian.
<br>Probably this keyword is not yet accessible through the CP2K input?
<br>
<br>best regards
<br>JH
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Dmitry Ryndyk <<a rel="nofollow">dmitry...@tu-dresden.de</a>>
<br>Sent: Monday, June 8, 2026 3:36 PM
<br>To: cp2k
<br>Subject: Re: [CP2K:22267] Spin polarized calculation with xTB
<br>
<br>Dear all,
<br>
<br>What is going on at present?
<br>
<br>The xTB site<<a href="https://xtb-docs.readthedocs.io/en/latest/spgfn.html#spgfnn-xtb" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://xtb-docs.readthedocs.io/en/latest/spgfn.html%23spgfnn-xtb&source=gmail&ust=1781068973260000&usg=AOvVaw0x3ZrO040g0TzfDbGmcS3H">https://xtb-docs.readthedocs.io/en/latest/spgfn.html#spgfnn-xtb</a>> states that spin-polarized calculations with tblite are possible, and spin-dependent Hamiltonians are described in the 2023 paper<<a href="https://onlinelibrary.wiley.com/doi/10.1002/jcc.27185" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://onlinelibrary.wiley.com/doi/10.1002/jcc.27185&source=gmail&ust=1781068973260000&usg=AOvVaw283L8TLLqJthCMoQMZS-LE">https://onlinelibrary.wiley.com/doi/10.1002/jcc.27185</a>>.
<br>
<br>Moreover, at the CP2K site<<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/XTB/TBLITE.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/XTB/TBLITE.html&source=gmail&ust=1781068973260000&usg=AOvVaw1ZXHw5DFqQhI75Lnk3tdPg">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/XTB/TBLITE.html</a>>, it is written:
<br>Spin-polarized CP2K/tblite calculations are selected with the regular DFT/UKS keyword or its LSD/SPIN_POLARIZED aliases; DFT/MULTIPLICITY sets the number of unpaired electrons. UKS uses tblite’s spin-polarized Hamiltonian.
<br>
<br>At the moment, however, it seems to be blocked. One always gets restricted orbitals.
<br>Any ideas?
<br>
<br>Best wishes,
<br>Dmitry
<br>
<br><a rel="nofollow">hut...@chem.uzh.ch</a> schrieb am Freitag, 5. März 2021 um 19:09:23 UTC+1:
<br>Hi
<br>
<br>you can calculate a triplet using UKS. For xTB the results should
<br>show equal orbital energies for alpha and beta spin, even though
<br>the occupations will be different.
<br>
<br>regards
<br>
<br>Juerg
<br>--------------------------------------------------------------
<br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" rel="nofollow" target="_blank">++41 44 635 4491</a><tel:+41%2044%20635%2044%2091>
<br>Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" rel="nofollow" target="_blank">++41 44 635 6838</a><tel:+41%2044%20635%2068%2038>
<br>Universität Zürich E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----
<br>To: <a rel="nofollow">cp...@googlegroups.com</a>
<br>From: "Pierre-André Cazade"
<br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a>
<br>Date: 03/05/2021 05:16PM
<br>Subject: Re: [CP2K:14885] Spin polarized calculation with xTB
<br>
<br>Dear Juerg,
<br>
<br>It's a very interesting topic. Provided what you described in your reply, is it possible to use xTB for a triplet state? If yes, is it necessary to use UKS, since the Hamiltonian doesn't have spin-dependence?
<br>
<br>Regards,
<br>Pierre
<br>On Fri, Mar 5, 2021 at 3:42 PM <<a rel="nofollow">hut...@chem.uzh.ch</a>> wrote:
<br>Hi
<br>
<br>you can use unrestricted calculations also with xTB. However,
<br>the xTB Hamiltonian doesn't have a spin dependence. So what you
<br>get is the same as using a restricted open shell calculation.
<br>Unrestricted is double the work, but can use OT methods.
<br>Restricted open shell (ROKS will not work btw) will need
<br>diagonalization and smearing. What is more efficient in the end
<br>might depend on your system.
<br>
<br>best regards
<br>
<br>Juerg Hutter
<br>--------------------------------------------------------------
<br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" rel="nofollow" target="_blank">++41 44 635 4491</a><tel:+41%2044%20635%2044%2091>
<br>Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" rel="nofollow" target="_blank">++41 44 635 6838</a><tel:+41%2044%20635%2068%2038>
<br>Universität Zürich E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a rel="nofollow">cp...@googlegroups.com</a>>
<br>From: "Mauro Sgroi"
<br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a>
<br>Date: 03/05/2021 09:33AM
<br>Subject: [CP2K:14881] Spin polarized calculation with xTB
<br>
<br>Dear all,
<br>I'm trying to understand if it is possible to use xTB to perform spin polarized calculations.
<br>If yes, which is the right way to proceed?
<br>Is there an howto to follow?
<br>
<br>Thannks a lot and best regards,
<br>Mauro Sgroi
<br>Centro Ricerche FIAT
<br>Italy
<br>
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