[CP2K-user] [CP2K:18872] How to correctly set magnetization in CP2K

Diego López diegolopal at gmail.com
Tue May 30 14:04:41 UTC 2023
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Dear Krack

Ok, understood. Thank you a lot for your time, your comments are really 
useful for me.

Best,
Diego

El martes, 30 de mayo de 2023 a las 15:58:18 UTC+2, Krack Matthias escribió:

> Dear Diego
>
>  
>
> That’s fine. Fe-q16 is a semi-core pseudopotentials with 3s^2 3p^6 4s^2 
> 3d^6 as valence electrons and thus you have to consider the two 3s 
> electrons from the 3s^2 3p^6 semi-core states.
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Diego López <diego... at gmail.com>
> *Date: *Tuesday, 30 May 2023 at 15:48
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:18870] How to correctly set magnetization in CP2K
>
> Dear Krack
>
>  
>
> Thank you so much for your comment. I performed a calculation with this 
> set up and the output now reads:
>
>  
>
> Electronic structure
>     Total number of core electrons                                         
> 10.00
>     Total number of valence electrons                                     
>  13.00
>     Total number of electrons                                             
>  23.00
>     Multiplicity                                                         
>  sextet
>     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      0.00
>
>  
>
> The occupations of the p and d orbitals now look perfect, but if I am not 
> wrong the occupation of the s orbitals should be 0. Is this ok for you or 
> there is some problems here?
>
>  
>
> Best,
>
> Diego
>
> El martes, 30 de mayo de 2023 a las 15:13:48 UTC+2, Krack Matthias 
> escribió:
>
> Hi Diego
>
>  
>
> For Fe(+3) d^5 spin-up try
>
>  
>
> &ALPHA
>
> N    4  3
>
> L    0  2
>
> NEL -2 +4
>
> &END ALPHA 
>
> &BETA
>
> N    4  3
>
> L    0  2
>
> NEL -2 -6
>
> &END BETA
>
>  
>
> Switch ALPHA and BETA for spin down.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Diego López <diego... at gmail.com>
> *Date: *Tuesday, 30 May 2023 at 14:22
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:18867] How to correctly set magnetization in CP2K
>
> 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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