[Smeagol-discuss] normalization of TRC and symmetry

[Ivan Rungger]

Dear Xiaobing,
>    My first question is about the normalization of TRC:
>    Anybody knows how to normalize TRC?
>   
The transmission as output in the .TRC file is not yet normalized with
the number of k-points. The number of k-points used is written in the
first line of the .TRC file, you have to divide the transmission with
that number to normalize it (i.e. to get the correct value).
>    Second question is about taking advantage of symmetry:
>    Does anyone know how to do a good k-point sampling ?
>   
Unfortunately in siesta, and so also in smeagol, special symmetries are
not used, so that k-points integrals go over the full Brillourin zone
(the only symmetry used by siesta is time reversal symmetry, which at
least reduces the size of the integral by about half).

Cheers,

 Ivan
>   Many thanks in advance.
>
>   With best regards,
>
>   Xiaobing
>
>
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-- 
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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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