[Smeagol-discuss] Convergence with tPA lead

[Ivan Rungger]

Hi Lienheng,

   I had a look at your files. I think there is a problem in the atomic
coordinates. You need to have one leads unit cell on each side of the
scattering region. I think you leads unit cell has 8 atoms, therefore
the first and the last 8 atoms in your scattering region unit cell have
to have the same coordinates, except a shift along z. If you send the
leads input file we can check this.

Cheers,

 Ivan

Lianheng Tong wrote:
> Hi all,
>
> I have been trying to do a calculation involving benzene sandwiched
> between two tPA leads.  However, I failed to get any convergence with
> DZP or DZ basis set.  The static calculations in SIESTA does
> converge... I read about the convergence issue with carbon based leads
> in the previous posts,  but I am not sure if this is not just simply
> due to my mistakes in input parameters.
>
> Could anyone check whether I have done something stupid or not?  Thank
> you very much in advance.
>
> I have attached the input, output and CHR files for my calculations.
>
> Regards,
>
> Lianheng
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Smeagol-discuss mailing list
> Smeagol-discuss at lists.tchpc.tcd.ie
> http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss
>   


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

School of Physics,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-6088454  
Email: runggeri at tcd.ie

=================================================