Calculation of interpolated currents at different bias
Hi,
I would like to double check that I understand the things right. If I want to calculate the current under different bias after I have calculated the SCF solution of a certain system at 5 different applied bias,
1. Firstly run TRANSIESTA by setting TS.Voltage = 0, -0.5, 0.5, -1.0, 1.0 eV respectively. In this step, should I calculate the transmission spectra for each bias?
2. In the run.fdf file, I only need to write the following lines:
SystemName iv_curve
SystemLabel iv_curve
TBT.HS.Interp spline
%block TBT.k
diag 1 1 101
%endblock
TS.TBT.Emin -2.0 eV
TS.TBT.Emax 2.0 eV
TS.TBT.NPoints 101
%block TBT.HS.Files
../V0/siesta.TSHS 0. eV
../V-0.
../V0.5/siesta.TSHS 0.5 eV
../V-1.
../V1.0/siesta.TSHS 1.0 eV
%endblock
3. Then, I run the run.fdf by submitting the job
for V in ‘seq -1.5 0.1 1.5‘ ; do
tbtrans -V $V:eV -D V$V RUN.fdf
done
4. Finally, I can get the I-V curves, right?
Thanks for your time.
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