[Smeagol-discuss] transport with different electrodes！

[Ivan Rungger]

Hello Guangping,

   with the current version of smeagol you can not do different electrodes.
However we have an updated code where it is possible to do that. If you want
I can send you a copy of the updated code with some instrutions on how to
include the different leads.

Cheers,

 Ivan

2010/3/3 Guangping Zhang <zgp121 at 126.com>

> dear users:
>       I usually do the transport calculation with same elctrodes! Now I
> must do it with different electrodes, e.g. one is a plane gold electrode and
> the other is a long and thinPt/Ir STM tip!For this situation,how can I
> set the flags?
> Is the following right?
> 1.prepare two electrodes input files for the lead calculation ,for the flag
> 'BulkLeads' one is set to L and the other is set to R.the flag
> 'BulkTransport' is yet set to T as the same electrodes!
> 2.after the leads calculations, copy the *.HSL *.HSR bulk.right bulk.left
> to the directory where the transport will be calculated.
> 3.prepare the EM part,now the question comes,since the two leads are
> different, the fermi energies are different,how the code make the whole
> system's fermi energy? How can I set the 'HartreeLeadsBottom' since the two
> Hartreepotentials are different when i set 'PeriodicTransp' to F !
>
> can anyone help me ?
> thanks in advance！
>
>
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