[CP2K-user] [CP2K:21906] DFTB hamiltonian with d-electrons

[Ben Hourahine]

Hello,

I'm using a DFTB parameter set which has a closed fully occupied d-shell 
included for one atom type. But the count of basis functions in the 
calculation and the printed atomic occupations indicate that it is being 
treated as an sp basis atom.

The relevant part of the manual doesn't seem to describe how to require 
d-states for given atoms, so how can I enable them in this case?

Thanks in advance for any suggestions,

Ben 

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