[CP2K-user] [CP2K:18867] How to correctly set magnetization in CP2K

[Diego López]

Dear Krack,

thank you a lot for your comments. The &BS section seems to be really 
usefull but I am struggling to obtain the actual electronic configuration 
of my system (Y3Fe5O12). I am trying to model theese Fe3+ (d5) ions, where 
Fe1 will be spin up and Fe2 will be spin down using the attatched &BS 
section on the input. 

&KIND Fe1
      ELEMENT Fe
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q16
      &BS
       &ALPHA
       NEL -2 -1
       L    0  2
       N    4  3
      &END
      &BETA
       NEL -2 -4
       L    0  2
       N    4  3
      &END
      &END
    &END KIND
    &KIND Fe2
      ELEMENT Fe
      BASIS_SET SZV-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q16
      &BS
       &ALPHA
       NEL -2 -4
       L    0  2
       N    4  3
      &END
      &BETA
       NEL -2 -1
       L    0  2
       N    4  3
      &END
      &END
    &END KIND

The electronic configuration of Fe is [Ar] 4s2 3d6 and  the one of Fe3+ 
ions is [Ar] 3d5, so I tried to extract both 4s electrons and 1 of 3d in 
each spin orientation, but in the output I see that there is something 
wrong:

Guess for atomic kind: Fe1

 Electronic structure
    Total number of core electrons                                         
10.00
    Total number of valence electrons                                     
 11.50
    Total number of electrons                                             
 21.50
    Multiplicity                                                         
triplet
    Alpha Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      2.50
    Beta Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      1.00

Guess for atomic kind: Fe2

 Electronic structure
    Total number of core electrons                                         
10.00
    Total number of valence electrons                                     
 11.50
    Total number of electrons                                             
 21.50
    Multiplicity                                                         
triplet
    Alpha Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      1.00
    Beta Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      2.50

How could I configure the &BS section to obtain an accurate description of 
my system?

Thanks in advanced.

Best,
Diego

El martes, 30 de mayo de 2023 a las 13:31:11 UTC+2, Krack Matthias escribió:

> Dear Diego
>
>  
>
> Both keywords can be used to define the initial atomic states and the 
> total magnetization of the system in conjunction with the MULTIPLICITY 
> keyword. The &BS section provides a more detailed (orbital resolved) 
> control.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Diego López <diego... at gmail.com>
> *Date: *Monday, 29 May 2023 at 17:25
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18863] How to correctly set magnetization in CP2K
>
> Dear CP2k users, I am interested on the study of Y3Fe5O12 and now I am 
> trying to set the adequate magnetization for Fe atoms. The unit cell has 40 
> Fe atoms and the magnetic ground state experimentally observed is 
> ferrimagnetic (24 Fe atoms spin up and 16 Fe atoms spin down).
>
>  
>
> Which is the proper way to specify the magnetization of the system? 
> &MAGNETIZATION or &BS? Are they compatible? How would be the &BS 
> specification for this case?
>
>  
>
> Thanks in advanced. 
>
>  
>
> Regards,
>
> Diego
>
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