[Smeagol-discuss] Spin polarised calculations

[Ivan Rungger]

Dear Lianheng,

  there should be no problems with spin-polarized calculations, indeed
we usually perform spin-polarized calculations. In older versions of the
code there was a bug, so that sometimes the .TRC file was empty, but
this was fixed in the current distribution version. If you still have
this problem, please send me the full set of input files, and I will run
this system to see why it does not print the .TRC file properly.

Cheers,

 Ivan

Lianheng Tong wrote:
> Dear All,
>
> Did anyone succeed in doing a spin-polarised conduction calculation?   
> I managed to get the charge convergence etc (i.e. the .CHG file does  
> show convergence to within 0.3 of the initial charge with 0 bias),  
> however when trying to plot the transmission coefficients, I get an  
> empty file??  The plot is fine with the same settings for the non- 
> spin-polarised calculations.
>
> Thank you very much in advance,
>
> Lianheng
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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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