Variable point width in TS.Contours block?

Asked by Adam Bruce on 2017-10-12

Is there a way to specify different energy deltas in the TS.Contour blocks within certain energy ranges? For instance, can I use 100 points from 0.0 to 0.5 eV and 20 points from 0.5 to 1.0 eV? I couldn't find such an option in the manual.

Thank you!

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Nick Papior (nickpapior) said : #1

I assume you mean in the bias window? I.e. for the non-equilibrium part.

Simply divide the non-equilibrium contour into two segments instead of 1.

%block TS.Contours.nEq
%endblock TS.Contours.nEq
%block TS.Contour.nEq.neq-1
part line
from - 5 kT to 0.5 eV
points 100
method mid-rule
%endblock TS.Contour.nEq.neq-1
%block TS.Contour.nEq.neq-2
part line
from prev to 1. eV + 5 kT
points 20
method mid-rule
%endblock TS.Contour.nEq.neq-2

The same applies to the other contours. Simply divide it up as you please.

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