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 *
* Tel: +39 075-5855618 Fax: +39 075-5855606 *
* E-mail: giac_at_thch.unipg.it *
* * * * * * * * * * * * * * * * * * * * * * * * *
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(Paolo Conte, "Hemingway")
