[DFTB-Plus-User] slater koster parameters (skf files)
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.
Department of Materials Science and Engineering
Indian Institute of Technology Kanpur
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