[DFTB-Plus-User] Overriding Hubbard U parameters in atom-resolved SCC

[Wei Li]

Dear all,

I am writing regarding the shell-resolved vs. atom-resolved SCC.
Currently, I am using the QUASINANO2013 parameter set (DOI: 10.1021/ct4004959 ), developed using orbitally resolved charges. For atom-resolved SCC calculations, DFTB+ utilizes the s-shell Hubbard parameter as the atomic Hubbard parameter for all shells (as I verified in the source code and manual). However, these two values are not strictly related for QUASINANO2013 set.

Is there a method to override the Hubbard U parameters directly through the input file without modifying the SK file?
Thank you!

Best,
Wei Li