[DFTB-Plus-User] How to effect a non-scc dftb calculation, it the current SK parameter compatible ?

[Peter Yen]

Dear dftb users
I would like to carry out a non-scc dftb calculation. But i have one part
not clear and need your advice. Say for example, the gold case. The SK
parameter for gold in auorg folder is Au-Au.skf. Do i just simply set the
SCC=no option  in the  script for my non-scc calculation? One part to pay
attention to is that the repulsive energy in Au-Au.skf is fitted by
assuming "band structure" and "charge fluctuation energy" existed and  both
terms are subtracted with respect to DFT energy during the fitting process
of the repulsive energy. If now i just turn off " charge fluctuation energy
" by setting "SCC=no", will the repulsive energy i use in Au-Au.skf not
compatible to my non-scc calculation ? Shouldn't it be more reasonable to
have a separate repulsive energy profile for the non-scc case ? Does the
admin have this non-scc repulsive energy profile that i can request from ?
Thank for your suggestions!



                                                                   With
Best Regards
Peter



-- 
Research Assistant,Physics
Department,NCU,Taiwan
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