[Smeagol-discuss] Error in electrodes

[Zeila Zanolli]

Hi Ivan,

why "the smaller the leads the better (the calculation)" ?

Zeila


On 13 Mar 2009, at 15:43, Ivan Rungger wrote:

> 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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>>
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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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------------------------------------------------------------------------ 
---------------------
Dr. Zeila Zanolli

Université Catholique de Louvain (UCL)
Unité Physico-Chimie et de Physique des Matériaux (PCPM)
Place Croix du Sud, 1 (Boltzmann)
B-1348 Louvain-la-Neuve, Belgium
Phone: +32 (0)10 47 3501
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e-mail: zeila.zanolli at uclouvain.be
web: http://www.nano2hybrids.net/
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