[Smeagol-discuss] copying leads files

[Ivan Rungger]

Hello Asa,
>  But if we do a leads calculation with dissimilar Left and Right leads
> by setting BulkLeads L or R  we will get two sets of bulklft.dat,
> bulkrgt.dat, *.DM file, and *.HST file corresponding to both right and
> left lead.
At the moment both leads have to be identical, more specifically they
have to have the same structure.
> Then which files we have to use?? Copying from both left and right
> leads will make overwriting no?/
> What is the corrct procedure to do then?? Say for example, if we want
> to set left and right leads with different spin orientation ..
You can simulate different spin orientations, because there the leads
have the same crystal structure, and the difference is only in the
electronic structure. When you construct the leads for such a system you
have to use different systemlabels, e.g. leads.up for the majority spin,
and leads.down for minority (where you initialize all the spins with
initspin "-" ). Then, assuming you want to set up an up-down
configuration, you copy the files leads.up.DM, leads.up.HST, bulklft.DAT
from the directory where you made the up leads, and you copy
leads.down.DM, leads.down.HST, bulkrgt.DAT from the directory where you
made the down leads. In this way nothing is overwritten since you use
different names.

Cheers,

 Ivan
>
> Any suggestions are welcome
> thanks
> asa
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Smeagol-discuss mailing list
> Smeagol-discuss at lists.tchpc.tcd.ie
> http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss


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

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