[DFTB-Plus-User] Hubbard Derivs

samala nagaprasad reddy snpreddy63 at gmail.com
Mon Dec 19 12:27:05 CET 2016

Dear Users,
   I am sorry to disturb you again, I have seen the explanation of SKF
files (http://www.dftb.org/fileadmin/DFTB/public/misc/slakoformat.pdf).
>From that, the Hubbard values are in the skf file, line 2, 5th, 6th, 7th
value for d, p and s angular momentum. Let us take an example from
autotest, scc/C2H6_3rdfull. The HubbardDerivs are taken as H = -0.16  and C
= -0.16, and they are using  mio-0-1 parametrization for that calculation.
When we see the values in scc/C2H6_3rdfull-damp, the HubbardDerivs are
different even using the same mio-0-1 parametrization . My questions are
1) I didn't find those HubbardDerivs (H = -0.16  and C = -0.16 and with
dampXH  C = -0.1492 and H = -0.1857) in the skf files, how can we choose
2) Why the HubbardDerivs are different with dampXH?
3) How we choose DampXHExponent?

Thanks in advance
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