[DFTB-Plus-User] heteroatomic skf files

Goldman, Nir goldman14 at llnl.gov
Thu Jan 28 00:35:49 CET 2016

Dear All,

I noticed when reading the notes for some of the heteroatomic skf files in
mio-1-1 (e.g., C-N.skf and N-C.skf) that it appears that different
confining potentials were used for the basis functions and densities in
each case. It could be that different basis functions were used altogether
to construct each file. The result is that there is a difference in each
file for the Hsp0 and Ssp0 matrix elements. Why is that the case, and why
weren¹t identical parameters used when computing each file?



Nir Goldman
Material Sciences Division, PLS
Lawrence Livermore National Laboratory
P.O. Box 808, L-288
Livermore, CA 94551-0808
Phone: (925) 422-3994
Fax: (925) 422-2382

More information about the DFTB-Plus-User mailing list