[DFTB-Plus-User] Cohesive Energy

[Sascha Thinius]

Dear users,

I want to make some surface studies of TiO2 (Rutile).
In a first step I tried to reproduce geometric and energetic 
properties as reportet in "Grygoriy Dolgonos, Bálint Aradi, Ney H. 
Moreira and Thomas Frauenheim, J. Chem. Theory Comput., 2010, 6 (1), 
pp 266–278". For lattice Parameter I got (nearly) same results as 
reported in the paper. But for cohesive enenrgy I got 27.16 eV (vs. 
22.5 eV) per TiO2 unit.
For the required Slater-Koster-Files I used the "tiorg-0-1" and 
"mio-0-1" parameter Set.
After geometry (and lattice) optimization I got -15.640649 H 
(converged with respect to k-points) for bulk-Rutile unit cell 
(Ti2O6). For Ti and O atoms I got -0.656677 H and -3.086192 H, 
respectively.
Does anybody has an idea about errors leading to this disagreement 
with the reported values?

Thanks you for your help.

Regards,
Sascha Thinius.