2016-11-10 20:05 GMT+01:00 I. Camps <[email protected]>:
> Hello,
>
> I am following the examples from the tutorial "Siesta/TranSiesta Tutorial,
> Tel Aviv, September 8-11, 2014" at SIESTA site (link
> <http://departments.icmab.es/leem/siesta/tlv14/index.html>).
>
> From this tutorial, in example 09, there is an script that do all the
> needed calculation and at the end, generate a file "IV.dat" with the
> calculated current.
>
> The calculations done in this tutorial are for the spin unpolarized case,
> i.e. there is only one current.
>
> I am doing spin polarized calculations, i.e., there are two current (one
> for each spin polarization).
>
> The output from TBTRANS for the two polarization are mixed in the same
> file.
>
> My questions:
> - Is possible to instruct TBTRANS to output all the files separately for
> each spin?
>
In the latest version of tbtrans (4.1) this is possible.
> OR
> - How can I get both currents from the TBTRANS single output to
> automatically create the IV.dat?
>
Basically tbtrans cannot create the IV.dat file because each bias is an
individual calculation.
>
> Attached is the script used in the tutorial. On it, they used the
> following command to get the value of the current:
>
> I=`grep Current $sys.tbt-out-V${V//./_} | awk '{print $5}'`
> printf "%f\t%f\n" $V $I >> IV.dat
>
You may simply adapt this script to extract two values (two grep calls).
You may use | head -n 1 | awk ... for the SPIN-up current and
| tail -n 1 | awk ... for the SPIN-down current.
(note, untested, adapt)
>
>
> []'s,
>
> Camps
>
--
Kind regards Nick
