[CP2K-user] How to determine the value of MULTIPLICITY

[y...@163.com]

Hello,

How can I determine the best value of MULTIPLICITY especially for the slab 
model? Furthermore, the unsuitable value of MULTIPLICITY can lead to the 
problem of convergence of SCF calculation?  Whether the keywords of 
RELAX_MULTIPLICITY can help users to determine the best value of 
MULTIPLICITY or not?

Thanks
Yisi Chi
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