[Smeagol-discuss] Eigenvalues in smeagol

[Ivan Rungger]

Dear Jariyanee,
>
> 1)   Because smeagol have not shown .EIG file when transport
> properties are calculated, although /WriteEigenvalues   T/  will be used.
>
> So, I am wondering how can I get HOMO and LUMO level when molecule
> attached to electrodes ?
>
> I have gotten it from calculating electronic structure with SIESTA
> when electrode attached to molecule. However, due to result of
> semi-infinite electrodes, I am not pretty sure that HOMO and LUMO will
> be identified in transmission curve correctly.
>
With this code the HOMO and LUMO levels have indeed to be calculated
with SIESTA (i.e. same setup as for the transport, just EMTransport F).
Usually they are in the same place as with the transport calcualtion,
and there is usually a good agreement with the smeagol TRC and the
siesta PDOS.
>
> 2)       I saw some publications using smeagol. They can plot PDOS of
> central molecule. But it seems like calculating PDOS in smeagol
> haven’t implemented yet. That means they may calculate PDOS of
> two-probe system in SIESTA, right?
>
Yes.
>
> 3)       I am using smeagol version where Fermi level in transmission
> curve has been already shifted. So, if I want to calculate LDOS.
> Should I use shifted energy value?
>
The energy values for the LDOS in smeagol are not rescaled by E_F, so
you have to use the unshifted values. The LDOS calculation I think is
only implemented for a calculation witout k-points, so I think that for
the LDOS in general you have to use siesta again as for the PDOS.

Cheers,

 Ivan
>
>  
>
> Any comments are welcome.
>
> Thank you in advance.
>
>  
>
> Best,
>
>  
>
> Jariyanee
>
>  
>
>  
>
>  
>
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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
=================================================