TranSIESTA: Calculating I-V curve using 4.1-b3
Having been a previous user of the 4.0 series of Siesta/Transiesta, I've been transitioning into using the 4.1 series, but am finding it difficult to understand some things.
In the 4.1-b3 user manual, it is written that 'it is important to realize that the parameterization of the voltage into the chemical potentials enables one to have a single input file which is never required to be changed, even when changing the applied bias'.
My first question to this is: how? Can we now run Transiesta something like: Transiesta -v 1.0 input.fdf < output.fdf if we wanted to apply a 1.0 eV bias to our scattering region? What of the TS.Voltage flag? Doesn't this determine the bias of the system, and, if it does, doesn't that mean that one must change this parameter *in* the fdf in wanting to change the applied bias of the structure?
This is confusing, as within the chemical potential blocks for a two-electrode system, mu is set in one to -V/2 and in the other to V/2 by ts2ts, but nowhere is V defined explicitly! Previously, in the 4.0 series, one had to change the TS.Voltage flag in the input file between runs at different biases.
Also, in running the 4.1-b3 version of TBTrans, to get the current through the (two-terminal) system as a function of voltage, is it necessary to run TBTrans once for each test bias? The TBT.HS.Files block makes it seem as if this may be unnecessary, and that one can calculate an I-V curve in running TBTrans once. And, where is the current output? In the 4.0 series, this was in the TBTrans .out file, but this doesn't seem to be the case with the 4.1 series...
Thank-you for your help.
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