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

[Bálint Aradi]

Dear Wei Li,

you can allow orbitally resolved charges in DFTB+. (Actually, the better 
terms is "shell resolved charges", since you have a separate U value for 
each shell, and charges are summed over all orbitals on a given shell 
first before the electrostatic interaction is calculated.)

If you are using any shell resolved parametrization set, you should set

ShellResolvedScc = Yes

in the Dftb {} block.

Best regards,

Bálint

On 11/12/24 6:37 PM, Wei Li wrote:
> 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
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi

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