[DFTB-Plus-User] Geometry optimization of 2D crystals

[Riccardo Petraglia]

Hello Ben,

Thank you very much for your quick reply...

Riccardo


Quoting Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>:

> Hello Riccardo,
>
> choosing one lattice vector to be large and so create a gap, as you  
> suggest, is the usual approach
> used for simulating 2D systems with DFTB+ and many other codes. If  
> the gap is large enough (this
> needs to be tested for the specific system), this gives the same  
> result in non-SCC DFTB as a purely
> 2D calculation, while for SCC it is a very close approximation  
> (mostly due to the slower decay of the
> electrostatic interactions between the slabs).
>
> Regards
>
> Ben
>
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
>   Strathclyde 2012 THE Awards UK University of the Year
>
>    The University of Strathclyde is a charitable body,
>         registered in Scotland, number SC015263
> ________________________________________
> From: dftb-plus-user-bounces at dftb-plus.info  
> [dftb-plus-user-bounces at dftb-plus.info] on behalf of Riccardo  
> Petraglia [riccardo.petraglia at epfl.ch]
> Sent: 08 August 2013 08:33
> To: User list for DFTB+ related questions
> Subject: [DFTB-Plus-User] Geometry optimization of 2D crystals
>
> Hello everybody,
>
> I would like to perform a geometry optimization on a 2D crystal. Is
> this possible with the dftb+ code? I checked in the manual but I did
> not find any mention about specifying only two lattice vectors, what
> if I specify three lattice vectors with one of them very large (in
> order to avoid interaction between two planes of the crystal)?
>
> Thank you
> Riccardo Petraglia
>
>
> PS. The connection to internet is not always available where I am...
> so I could answer not before than some days...
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