[Smeagol-discuss] Error in electrodes

[Ivan Rungger]

Hello Zeila,

  just to make the calculation faster. Since one has to add one slice of
leads on each side, the shorter the leads are the less atoms one has to use.

Cheers,

 Ivan


Zeila Zanolli wrote:
> 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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>>
>>
>> -- 
>> =================================================
>> Ivan Rungger,
>>
>> School of Physics and CRANN,  
>> Trinity College Dublin,  
>> Dublin 2,  IRELAND  
>> Phone: +353-1-8968454  
>> Email: runggeri at tcd.ie <mailto: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 <mailto:zeila.zanolli at uclouvain.be>
> web: http://www.nano2hybrids.net/
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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
=================================================