[Smeagol-discuss] transmission coefficient error

[Ivan Rungger]

Dear Prakash,

   in your fdf file you specify that you want to do a cell relaxation
using CG. This will not work with smeagol, since forces are not
implemented in smeagol. I suggest to comment out all the CG options in
the input file. Given the size of your system the speed of the program,
i.e. the time taken for 1 scf step, seems OK to me. The convergence is
rather poor, as it takes  more than 100 SCF steps to converge. In the
next release of the code this will be improved, but for now this number
of iterations is what you would usually expect.

Cheers,

 Ivan

prakash parida wrote:
> Dear Smeagol users
>                   Me facing problem in transport calculation. when i
> runned the programme for I-V ,it terminated after
> running 40 Hrs calculating only zero bias tranmission
> co-efficient  without calculating transmission
> properties for non-zero bias. it also took lots of
> time(40 Hrs) for zero bias transmission .
> Could any body check my fdf files  ,where i did mistake, please.
>
> -- 
> PRAKASH PARIDA
> PHD (THEORETICAL SCIENCE UNIT(CONDENSED MATTER))
> JNCASR,BANGALORE
> prakashp at jncasr.ac.in <mailto:prakashp at jncasr.ac.in>
> ------------------------------------------------------------------------
>
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-- 
=================================================
Ivan Rungger,

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

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