2
$\begingroup$

I have calculated the SCF solution of a certain system at 21 different applied bias from 0.0 to 2.0 at steps of 0.1 eV.

However, when I set up block TBT.HS.Files, I mistakenly included only the first 6 files.

%block TBT.HS.Files ../V0.0/siesta.TSHS 0.0 eV ../V0.1/siesta.TSHS 0.1 eV ../V0.2/siesta.TSHS 0.2 eV ../V0.3/siesta.TSHS 0.3 eV ../V0.4/siesta.TSHS 0.4 eV ../V0.5/siesta.TSHS 0.5 eV %endblock

I ran tbtrans using the following scripts:

#!/bin/bash for V in $(seq 0.0 0.1 2.05) ; do d=TBT_${V//,/.} mkdir $d cd $d mpirun --map-by ppr:18:node -x OMP_NUM_THREADS=1 tbtrans -V "${V//,/.}:eV" ../TS.fdf > TBT.out cd ../ done

I found tbtrans is working well and did not warn me about anything. It even is calculating the interpolated transmissions and currents at 1.1V, far from the largest voltage../V0.5/siesta.TSHS 0.5 eV I set up.

What is happening now?

Any suggestions will be appreciated!

Improve this question
$\endgroup$

1 Answer 1

Reset to default
2
$\begingroup$

The TBT.HS.Files block is used to read the provided files, and extrapolate a Hamiltonian only for the provided files.

So, by omitting some, you are doing a worse interpolation.

Please note, that this is an interpolation and care should be taken that sometimes (especially when the bias introduces new bands) can create non-physical results.

When you are calculating the transport for an exact TranSiesta calculation, then I would highly recommend you to not use TBT.HS.Files. The block should only be used if you want to interpolate the Hamiltonian.

Improve this answer
$\endgroup$
1
  • $\begingroup$ It's really great to hear this, Sir. $\endgroup$ Commented Oct 7, 2024 at 8:28

You must log in to answer this question.

Start asking to get answers

Find the answer to your question by asking.

Ask question

Explore related questions

See similar questions with these tags.