Siesta

TS.Contours.Eq.Pole

Asked by maluneelambari

What does TS.Contours.Eq.Pole mean? How to select suitable value for this parameter?
And can youu describe about parameters inside the %block TS.Contour.c-Left.

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
No assignee Edit question
Solved by:
Nick Papior
Solved:
Last query:
Last reply:
Revision history for this message
Best Nick Papior (nickpapior) said : 		#1

TS.Contours.Eq.Pole is the imaginary energy at which the line contour crosses the chemical potential of the different contours. The default value is good for >90% of the cases I would think, and probably good for all cases.

The TS.Contour.* block is somewhat difficult to explain. I would suggest you to closely read the manual if you have a desire to master these things. But generally you shouldn't need to change any of the values since the defaults are pretty good!

Revision history for this message
maluneelambari (maluneelambari) said : 		#2

Thanks Nick Papior, that solved my question.

Revision history for this message
Laura Caputo (lcaputo) said (last edit ): 		#3

Hello! I have noticed that in the new version Siesta this value is set to 1.5 eV while in the previous ones the default value was 2.5 eV. Could I ask why? Should one always stick to the default value of the siesta version used?

Moreover, when using tselecs.sh it gives as default 2.5eV even in Siesta 4.5 where the default is 1.5eV...