[DFTB-Plus-User] slater koster parameters (skf files)

Anshu Gaur agaur at iitk.ac.in
Sat Mar 30 13:12:06 CET 2019


Can someone point me to some good resources on how to generate slater 
koster parameters (specifically in *.skf format used by dftb+)? I am 
specifically looking for pairwise skf files for In-O, In-N, In-In, Ga-O, 
Ga-N, Ga-Ga, Sn-O, Sn-N, Sn-Sn, Ga-In, In-Sn, Ga-Sn etc. My objective is 
structural optimization for multi-component oxides and nitrides using 
DFTB (due to large number of atoms).

Thanks and advance.

Anshu Gaur

Anshu Gaur
Assistant Professor
Department of Materials Science and Engineering
Indian Institute of Technology Kanpur

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