running ts_au_100_0.25V example

Asked by Herbert Fruchtl on 2018-04-03

Folks,

I want to run the example in the simplest possible way (not through makefile or script) with transiesta 4.1-b3. What I try is:

- Create Elec and Scat directories.
- Copy input files and Au.psf into both.
- Run transiesta on elec input in Elec directory. This seems successful.
- In Scat directory:
  ln -s ../Elec/elec_au_100.TSHS .
    (it does exist)
  Run transiesta on au_100.fdf.
    This fails with:

transiesta: Highest energy and chemical potential Left does not conform with Fermi-function cut-off [eV].
Specified cut-off: 0.25425
Maximum energy in bias contour: 0.12500
Assert that all contours have at least 2 points to contain both end-points.
transiesta: Lowest energy and chemical potential Right does not conform with Fermi-function cut-off [eV].
Specified cut-off: -0.25425
Minimum energy in bias contour: -0.12500
Assert that all contours have at least 2 points to contain both end-points.
 Killing... printing out so-far gathered information
The energy grid is not fulfilling the requirements please see the output.

(I also linked the XV file from ../Elec, because in the first attempt it complained that it was missing). I am probably missing something rather simple...

Thanks in advance,

  Herbert

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Last query:
2018-04-03
Last reply:
2018-04-03
Nick Papior (nickpapior) said : #1

There was a mistake in au_100.fdf.

The block TS.Contour.nEq.neq should look like this:

%block TS.Contour.nEq.neq
   part line
   from -|V|/2 - 5 kT to |V|/2 + 5 kT
     delta 0.01 eV
      method mid-rule
 %endblock TS.Contour.nEq.neq

Thanks for your bug-report!

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