[CP2K-user] [CP2K:18868] How to correctly set magnetization in CP2K
Krack Matthias
matthias.krack at psi.ch
Tue May 30 13:13:36 UTC 2023
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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Diego López <diegolopal at gmail.com>
Date: Tuesday, 30 May 2023 at 14:22
To: cp2k <cp2k 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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