Required for two probe system

[azamat]

Hello, everyone! Now I meet a problem.
In two probe systems many parameters exist. I don't  understand all them. In manual ATK-VNL also don't description all parameters. I how configure these parameters?Among these parameters are :
1.energy shift
2.Delta Rinn
3.V.
4.split Norm
5.Radial sample
6.circle point
7.iteration Mixing
8.electrode constrain.
.
.
.
.
How can I set these variables can?Because described in the manual are not. And change any of these parameters outputs the whole system as an unknown and no specific orientation will change.

I am confused by this situation. Could you give me some advice?
Thank you

[Anders Blom]

Please refer to the tutorials, in particular those called "What everyone should know about ATK". The parameters discussed there are important, the ones not discussed are - generally - not.

[youngjfly]

but i think that the totorial is not enough,when i want to know the equations being used .
what should i do?

[Anders Blom]

If you want to know more about how ATK performs the calculations, we refer to the standard article Physical Review B 65, 165401 (2002).

[youngjfly]

If you want to know more about how ATK performs the calculations, we refer to the standard article Physical Review B 65, 165401 (2002).

i am effusive in gratitude
Thank you for your helpful assistance
well ,that is a great job to understand all of the article,buddy

[Anders Blom]

I agree However, the idea is, that for the most part, you don't need to understand it. Just trust us that we implemented it correctly, and focus on the physics rather than the mathematics. Provided you observe some basic things (like, sufficient k-points sampling, certain limitations of DFT, absence of phonon scattering, and so on), the results and their analysis should not be strongly influenced by the particular methodology used by ATK.