[DFTB-Plus-User] Geometry optimization of 2D crystals
Riccardo Petraglia
riccardo.petraglia at epfl.ch
Thu Aug 8 09:33:34 CEST 2013
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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