spin polarised calculation with MOF-74

Fernan Saiz fsai... at gmail.com
Mon Apr 30 16:49:49 UTC 2018

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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