[CP2K-user] [CP2K:21260] Broken Simmetry NEL

[lorenzo briccolani]

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.

Lorenzo
Il giorno giovedì 6 marzo 2025 alle 10:54:00 UTC+1 Krack Matthias ha 
scritto:

> Dear Lorenzo
>
>  
>
> Sorry, my suggestion for the &BS section was wrong, try this instead
>
>  
>
>   &BS
>
>     &ALPHA
>
>       N    3  4
>
>       L    2  0
>
>       NEL  0 -1
>
>     &END ALPHA
>
>     &BETA
>
>      N     3  4
>
>      L     2  0
>
>      NEL  -2 -1
>
>     &END BETA
>
>   &END BS
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> lorenzo briccolani <lore.br... at gmail.com>
> *Date: *Wednesday, 5 March 2025 at 19:54
> *To: *cp... at googlegroups.com <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:21253] Broken Simmetry NEL
>
> 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
>
>  
>
> On Wed, 5 Mar 2025 at 12:02, Krack Matthias <matthia... at psi.ch> wrote:
>
> 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
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> lorenzo briccolani <lore.br... at gmail.com>
> *Date: *Tuesday, 4 March 2025 at 19:29
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:21245] Broken Simmetry NEL
>
> 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 
>
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