[CP2K-user] [CP2K:18868] How to correctly set magnetization in CP2K

[Marcella Iannuzzi]

Dear Diego

The initialisation of the atomic orbitals' occupation is done as for a 
restricted case. 
Then for the unrestricted case, it is simply divided by 2.
Hence for Fe one considers 6 electrons in 3d. To get the high spin state, 
one should add 4 electron in Alpha and remove 4 in Beta, or viceversa.
The resulting electronic structure should then show 5 electrons in Alpha 
and 1 in Beta.

Best
Marcella 

On Tuesday, May 30, 2023 at 2:22:03 PM UTC+2 Diego López wrote:

> 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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>>
>

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