[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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