[DFTB-Plus-User] Cohesive Energy
sascha.thinius at xthch.uni-bonn.de
Fri Oct 18 11:24:51 CEST 2013
The error in wrong cohesive energy results from wrong spin-state.
But for Ti no spin constants Wss,... are available.
Does anybody know them? Please let me know!
Thanks for support.
On Wed, 16 Oct 2013 10:21:57 +0200
"Sascha Thinius" <sascha.thinius at xthch.uni-bonn.de> wrote:
> 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 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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