[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...


More information about the DFTB-Plus-User mailing list