[DFTB-Plus-User] Cohesive Energy
sascha.thinius at xthch.uni-bonn.de
Wed Oct 16 10:21:57 CEST 2013
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.
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 266278". 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.
> Sascha Thinius.
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