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

Benjamin Hourahine benjamin.hourahine at strath.ac.uk
Thu Aug 8 10:57:30 CEST 2013

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).



      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

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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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