[Smeagol-discuss] Eigenvalues in smeagol

[Pum Jariyanee]

Dear smeagol users,

 

I have some questions about calculating transport properties with smeagol.

 

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.

 

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?

 

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?

 

Any comments are welcome. 

Thank you in advance.

 

Best,

 

Jariyanee

 

 

 

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