Great, it's correct, thank you so much Guess for atomic kind: Cu Electronic structure Total number of core electrons 18.00 Total number of valence electrons 9.00 Total number of electrons 27.00 Multiplicity doublet Alpha Electrons S [ 1.00 1.00 1.00] P [ 3.00 3.00] D 5.00 Beta Electrons S [ 1.00 1.00 1.00] P [ 3.00 3.00] D 4.00 Based on what criteria did you assign NEL 0 -1 to alpha and NEL -2 -1 to beta? Thank you again, you have been very helpful.<div> </div><div>Lorenzo</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 6 marzo 2025 alle 10:54:00 UTC+1 Krack Matthias ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Dear Lorenzo Sorry, my suggestion for the &BS section was wrong, try this instead</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> &BS &ALPHA N 3 4 L 2 0 </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> NEL 0 -1</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> &END ALPHA &BETA N 3 4 L 2 0 </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> NEL -2 -1 &END BETA &END BS Best Matthias <div> <div> <div></div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> 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 lorenzo briccolani <<a href data-email-masked rel="nofollow">lore.br...@gmail.com</a>> Date: Wednesday, 5 March 2025 at 19:54 To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: Re: [CP2K:21253] Broken Simmetry NEL </div> <div> Dear Matthias, Thank you very much for your help, as always—it is greatly appreciated. Just to ensure I fully understand, the first column of values defines the target orbital, while the second column corresponds to the initial orbital. Therefore, in the case of the alpha electron, I add one electron with spin-up (NEL +1) in the 3d orbital by removing it from the 4s orbital. For the beta electron, I do not add any electron (NEL -1), transferring it from the 4s to the 3d orbital. I apologize if I seem insistent, but I would like to clarify this point, as the manual refers to a single real value. Following your recommendations, I assigned an initial multiplicity of two to the Cu atom. However, I am unsure why the calculation still assigns 10 valence electrons overall, while for the beta electrons, it assigns 4.5 instead of 4. Because the values enclosed in square brackets, I believe, refer to the number of alpha or beta electrons contained in each orbital. This is why, in the case of beta electrons, I expected D 4.00 instead of 4.50. Below, I have included the relevant lines from the output: Guess for atomic kind: Cu Electronic structure Total number of core electrons 18.00 Total number of valence electrons 10.00 Total number of electrons 28.00 Multiplicity doublet Alpha Electrons S [ 1.00 1.00 1.00] P [ 3.00 3.00] D 5.00 Beta Electrons S [ 1.00 1.00 1.00] P [ 3.00 3.00] D 4.50 Best Regards Lorenzo Briccolani </div> <div> <div> On Wed, 5 Mar 2025 at 12:02, Krack Matthias <<a href data-email-masked rel="nofollow">matthia...@psi.ch</a>> wrote: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <div> Dear Lorenzo The valence electron configuration of the Cu-q11 pseudopotential employed by you is 3d10 4s1. The following &BS section should create an initial 3d9 doublet configuration for a Cu(2+) atom: UKS MULTIPLICITY 2 &BS &ALPHA N 3 4 L 2 0 NEL +1 -1 &END ALPHA &BETA N 3 4 L 2 0 NEL -1 -1 &END BETA &END BS Note that these BS setting affects only the electron configuration of the initial atomic guess and the converged result might differ. HTH Matthias <div> <div> <div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> 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 lorenzo briccolani <<a href data-email-masked rel="nofollow">lore.br...@gmail.com</a>> Date: Tuesday, 4 March 2025 at 19:29 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:21245] Broken Simmetry NEL </div> Dear Users, I am reaching out as I am uncertain about the correct assignment of NEL values in the BS routine. The system under investigation consists of a molecule with a central Cu2+ atom coordinating two ligands in a square planar geometry. In a standard spin density calculation (UPBE/DZVP-MOLOPT) with a multiplicity of two, the spin densities are well reproduced, with the unpaired electron localized precisely on the copper atom. The Hirshfeld output reports the following values: Element Kind Ref Charge Population Spin moment Net charge Cu 4 11.000 6.182 5.514 0.668 -0.695 My objective is to replicate this result using the BS approach. For a Cu2+ ion, I assume the configuration should be as follows: &KIND Cu &BS ON &ALPHA L = 0 2 N = 4 3 NEL = -2 ? &END &BETA L = 0 2 N = 4 3 NEL = -2 ? &END &END I have conducted several tests; however, I am unable to obtain the correct number of valence electrons and the expected multiplicity in the output. I have attached the input file for reference (opt.inp). I would be sincerely grateful for any suggestions regarding the appropriate assignment of the NEL values. Best regards, Lorenzo Briccolani -- 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>. 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