[Smeagol-discuss] Error in electrodes

[Ivan Rungger]

Hello Serhan,
> "Increase the unit cell along z direction"
>  
> If I increase the unit cell along z-direction, the simulation runs
> without error, but will the calculation be right when the unit cell is
> changed?
When the leads are constructed the Hamiltonian matrix (and overlap
matrix) can only have interactions to the first nearest cell. So if your
cell is too short, you might have an interaction to the second nearest
neighbor (you will see this if siesta constructs a supercell with more
than 3 cells along z), in which case the calculation stops with this
error message. You have to take more atoms in the leads calculation,
maybe twice the ones you are using now by repeating the unit cell along
z (maybe less is enough, it depends on the system). The smaller you can
make the leads the better.

Cheers,
 
 Ivan
>  
> Regards
> Serhan
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-- 
=================================================
Ivan Rungger,

School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
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