Good day, I trust you are doing well.

I am trying to calculate transport properties for a 3D structure stacked between two gold electrodes along the c-axis. The 3D structure and the electrodes should be periodic along the ab plane. I have successfully obtained the .TSHS files for my electrodes, and set up my structure as follows (all.fdf file excluded).

In particular I have a semi-inf-direction = ab plane, which produced an error telling me to fix a plane when using this tag and I have opted for TS.Hartree.Fix = C, but replacing C with +AC, -AB, etc. for example then also produces the error:

Electrode: Left uses real-space SE, but the GF file is not present!

In-core self-energy calculations is currently not implemented

Please use sisl to create the TBTGF file.

So SIESTA is looking for a TBTGF file for the electrodes, but I have no idea how to generate them with SIESTA or sisl. Both documentations are lacking imo. Could you please provide assistance?

TS.Voltage 0 eV

%block TS.ChemPots

Left

Right

%endblock TS.ChemPots

%block TS.ChemPot.Left

mu V/2

contour.eq

begin

C-Left

T-Left

end

%endblock TS.ChemPot.Left

%block TS.ChemPot.Right

mu -V/2

contour.eq

begin

C-Right

T-Right

end

%endblock TS.ChemPot.Right

TS.Contours.Eq.Pole 2.5 eV

%block TS.Contour.C-Left

part circle

from -40. eV + V/2 to -10 kT + V/2

points 25

method g-legendre

opt right

%endblock TS.Contour.C-Left

%block TS.Contour.T-Left

part tail

from prev to inf

points 10

method g-fermi

%endblock TS.Contour.T-Left

%block TS.Contour.C-Right

part circle

from -40. eV -V/2 to -10 kT -V/2

points 25

method g-legendre

opt right

%endblock TS.Contour.C-Right

%block TS.Contour.T-Right

part tail

from prev to inf

points 10

method g-fermi

%endblock TS.Contour.T-Right

%block TS.Contours.nEq

neq-1

%endblock TS.Contours.nEq

%block TS.Contour.nEq.neq-1

part line

from -|V|/2 - 5 kT to |V|/2 + 5 kT

delta 0.01 eV

method mid-rule

%endblock TS.Contour.nEq.neq-1

TS.Hartree.Fix C

%block TS.Elecs

Left

Right

%endblock TS.Elecs

%block TS.Elec.Left

HS elecleft.TSHS

chemical-potential Left

semi-inf-direction ab

electrode-position 1

used-atoms 36

%endblock TS.Elec.Left

%block TS.Elec.Right

HS elecright.TSHS

chemical-potential Right

semi-inf-direction ab

electrode-position begin 37

used-atoms 36

%endblock TS.Elec.Right

%include all.fdf