what is the meaning of "ts-Vha" in the log file

Asked by john on 2017-12-11

I'm using transiesta 4.1-b3. When I choose different TS.BTD.Pivot options, say atom+left and atom+GGPS+priority, the first ts-Vha value changes orders of magnitude For atom+GGPS+priority, it is "ts-Vha: -0.49104E-05 eV". While for atom+left, it is "ts-Vha: 0.21775E+01 eV". So what does ts-Vha mean? Thank you!

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Nick Papior
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2017-12-11
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2017-12-11
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2017-12-11
Best Nick Papior (nickpapior) said : #1

ts-Vha is the integration plane that fixes the Hartree potential in the real-space grid. See Eq. 40 (parameter b) in the original paper by Brandbyge et. al.

It depends on the charge density in the junction and the fact that you get different values are because you are starting from two different initial densities. (I.e. a restart calculation).
It has nothing to do with the TS.BTD.Pivot option.

john (naohjohn) said : #2

Thanks Nick Papior, that solved my question.