spin polarised calculation with MOF-74

Matt W mattwa... at gmail.com
Mon Apr 30 16:54:18 UTC 2018

You may want to look at this very recent thread


On Monday, April 30, 2018 at 5:49:49 PM UTC+1, Fernan Saiz wrote:
> Hi all,
> I would like to run spin polarised calculations with a system made of 
> MOF-74 and a FeO group. In particular, I am interested in studying the 
> triplet and quintet spin configurations of the Fe atom. However, it is not 
> clear to me that if I use the keyword MULTIPLICITY 5 to run a quintet 
> calculation (see attached input files), CP2k would automatically assign 
> this spin to the Fe atom. This situation is specially problematic as I have 
> to use a supercell 1x1x2 configuration with at least 36 Fe atoms. 
> Therefore, I would like to ask if CP2k allows to manually set the spin of 
> one atom or orbital.
> Best regards,
>  - Fernan Saiz, PhD
>  Department of Chemistry
>  Imperial College London
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