Hi,everyone!
I am trying to calculate the transmission function and get a strange result, the curve has many 90-degree turns.
I think it is evident that there are some issues in my calculation.I suspect it might be due to the K-point settings in TBtrans calculations.
However, when I try to change it using “TBT.k” set
“%block TBT.k
diag 3 3 10
%endblock”
in the .fdf file.
but in tbt.log, the kpoint in the transmission direction is unchange as the follow:
"
Kpoints in: 6 . Kpoints trimmed: 5
tbt: Number of transport k-points = 5
tbt: Method = Monkhorst-Pack grid.
tbt: k-grid: Supercell and displacements
tbt: 3 0 0 0.000
tbt: 0 3 0 0.000
tbt: 0 0 1 0.000
"
Does anyone know where my calculation error might be?
Any help would be greatly appreciated.
scat.fdf (4.7 KB)