[Smeagol-discuss] from PHD student

[Ivan Rungger]

Dear Mohamed,

  the fact that there are still a few spikes is probably due to
numerical instabilities of the code at those energies. Basically the
selfenergies can not be calculated correctly at those points, and this
results in a spike. Some of the features might however also be real. We
have an updated version of the code that fixes these problems, it will
be distributed in a while.

Cheers,

 Ivan

> Hi Ivan,
> I read the discussion between you and exhzheng , when I ran this case
> of chain of benzene between two carbon leads I obtained the fig
> (BENZ2.png) when I changed the Library I obtained  (BENZ1.png) which
> appears good but for wide range of energy I obtained (BE.png). As you
> see there are still some spikes I don't know what is the reason ?I
> changed in leads_complex.f Invtolcon from 1.0D-5 to 1.0D-6 and in
> gensvd.f I changed  TOLA and TOLB to 1.0D-6. It should change other
> things!!!
> all fig's in attachment
> best regards
>
>   
>
> ------------------------------------------------------------------------
>
>
>
> ------------------------------------------------------------------------
>
>
>
> ------------------------------------------------------------------------
>
>


-- 
=================================================
Ivan Rungger,

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