[CP2K-user] [CP2K:18870] How to correctly set magnetization in CP2K
Diego López
diegolopal at gmail.com
Tue May 30 13:47:56 UTC 2023
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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