running ts_au_100_0.25V example
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/
(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
Question information
- Language:
- English Edit question
- Status:
- Answered
- For:
- Siesta Edit question
- Assignee:
- No assignee Edit question
- Last query:
- Last reply:
Can you help with this problem?
Provide an answer of your own, or ask Herbert Fruchtl for more information if necessary.