[DFTB-Plus-User] How to generate s-k files?

李捷 lijielile at gmail.com
Thu May 7 17:29:15 CEST 2015


Hello, Everyone
I am new to DFTB code and I would like to run it to on a system which
contains Cu and C atoms. Currently the database of s-k files does not have
s-k files for Cu and C. I have tried to search for information about how to
generate a s-k file but couldn't find anything that can meet my need.
Although I found some papers which include the s-k parameters, I am not
sure how to generate a s-k file based on those parameters? Is there a
detailed instruction about how to generate a s-k file step by step?
Thanks for your help.
Jie
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