Text representation of transmission pathway

[LocalSpin]

Dear ATK experts,


I am calculating the transmission pathway and want to do some quantitative analysis. So I went to the text representation of it and got confused. It looks like this:

Pathways for Spin =    Up    Down
  0 ->  2 (-2,-2, 0) :  2.146100e-09  2.357693e-08
  0 ->  1 (-2,-1, 0) : -7.961827e-09 -1.506820e-07
  0 ->  2 (-2,-1, 0) : -7.146730e-04  5.429791e-04
  ......

I am confused that, for example, there are several  "0->2", what is the difference between them? And what is the meaning of "(-2,-2,0)" after "0 -> 2" above? I looked at the manual and could not find the explanations..

I am using QATK-2022. Thank you very much!

[Anders Blom]

I agree this should have been in the manual. It refers to which repeated image of the system the second atom is in. The pathways can extend beyond the periodic boundary conditions so this information is quite crucial. You see this in the 3D plot of the pathways, where arrows stick outside the unit cell in the A/B directions.

So 0->2 (-2,-2,0) would mean atom #2 in the second repeated image to the negative size in both A and B.

Note however that the pathways you are looking at here are very small and as such probably irrelevant. The "real" pathways have values of ~0.1-1. It's a good idea to set a limit below which the pathways are suppressed, both in the 3D plot (this is turned on by default) but also when generating the text output.

[LocalSpin]

Thank you very much for your explanation!