Ciao Giacomo,
Unless your calculation is fully converged in k-points, and spacial
mesh, and-what-not, energy comparisons between calculations where
any of these is different may not be consistent, namely, you loose
"cancelation of errors".
Now, for a molecule, the difference between a 2x1x1 k-grid and
1x1x1 one, won't be significant, as long as the images do not
see each other.
Thus, yes, it might be useless ... but why does it seg fault ?.
Are you running in parallel ?. I'd check the serial version and see.
Best
Roberto
On Sun, 1 Jul 2012, Giacomo Giorgi wrote:
Dear All,
I found this very useful suggestion on how to calculate BSSE
http://www.mail-archive.com/[email protected]/msg02916.html
Anyway, I am facing a problem. I mean an obvious problem that I would like to
solve.
I am calculating the adsorption of an aliphatic molecule on top of TiO2
surface.
I read this
"1 calculation with the same k-point grid, mesh grid, and cell size as system
A, but only for the adsorbed molecule, fully relaxed to a similar tolerance
as system A. Find its total energy. Call this E-AD"
Same k-point? It means that for the molecule I have to consider a 2x1x1
sampling of the BZ. Calculation with siesta 3.1 gives (as I would expect) a
segmentation since I think almost useless to sample the BZ of a molecule. AM
I wrong?
Thanks for your suggestion
Best,
Giacomo
--
* * * * * * * * * * * * * * * * * * * * * * * * *
* Giacomo Giorgi *
* Ph.D. *
* Dipartimento di Chimica e Istituto di *
* Scienze e Tecnologie Molecolari ISTM-CNR *
* Universita' degli Studi di Perugia *
* Via Elce di Sotto 8 06123 Perugia Italia *
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