Transiesta general

Asked by Prabhleen Kaur on 2018-04-04

I am trying to do transport calculations using transiesta.
I a not experienced user of this this module. I just wanted to know what are the things to check after my transiesta and tbtrans run that my calculations have run properly.

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Nick Papior (nickpapior) said : #1

The most important thing is transiesta.

1) If transiesta converges correctly the tbtrans calculation is trivially performed with little checks of the output
2) In transiesta there is a dQ column that is the difference in charge between the target number of electrons and the SCF NEGF charge. Once converged you want this to be on the order of 0.01, i.e. 1% of an electron. If the value is smaller then GOOD.
3) In the manual there is a description of "Principal layer interactions". Please read this section and carefully understand it.
4) Other than that the convergence settings should be similar to siesta.

5) For tbtrans it is important to converge the transverse k-points. The transmission and DOS are very sensitive to k-points. So please do proper k-point convergence tests with tbtrans.

You may also be inspired by this tutorial:

The workshop will be re-hosted at the end of the year. So pay attention to the Siesta mailing list regarding the workshop.

Prabhleen Kaur (prabhleen) said : #2

Thank You so much for the reply. I will look into these things and get back to you.

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