[DFTB-Plus-User] About repulsive potentials in skf files

(대학원생) 이인성 (화학과) islee at unist.ac.kr
Tue Mar 16 03:43:40 CET 2021


Dear DFTB+ developers,

I want to know about repulsive potentials of slater-koster files.

When I use the 'skprogs' to generate skf files, the repulsive part does not exist.
The program only provides dummy repulsive parts.

Thus, I think that current 'skprogs' does not have the routines to calculate repulsive parts.
Can I make repulsive potentials with 'skprogs' program?

From other question in last year, I found the answer that the repulsive parts can be generated using 'Tango' at that moment.

Should I use the 'Tango' program to generate repulsive part?

If there exists other choice, please let me know.

Thanks in advance and best regards,
In Seong Lee.
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