[DFTB-Plus-User] Cohesive Energy

Sascha Thinius sascha.thinius at xthch.uni-bonn.de
Wed Oct 16 10:21:57 CEST 2013

Hello again,
has nobody any ideas concerning that problem?
I hoped that Dr. Bálint Aradi could help, since he is the co-author of 
the paper cited.
Because it is an easy calculation it should not be a problem to 
reproduce reported results.
For this reason I think this should be discussed because it directly 
affects the transferability of the code.

Thanks for helping.

Sascha Thinius

On Mon, 14 Oct 2013 08:27:16 +0200
  "Sascha Thinius" <sascha.thinius at xthch.uni-bonn.de> wrote:
> 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-1-1" 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, 
> Does anybody has an idea about errors leading to this disagreement 
>with the reported values?
> Thanks you for your help.
> Regards,
> Sascha Thinius.
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