**k point sampling in negf calculation** |
- Date: 2024/04/29 10:33
- Name:
**Kieran**
<skn_neu@hotmail.co.uk>
- Dear All,
I read the manual about the NEGF calculation part for OPENMX code.
In step 1, the manual says that one needs to 'set the a-axis for the direction of electronic transport in the band structure calculation'. If the c axis is the transport direction in my system, I just need to switch the positions for a and c axis vectors in step 1 calculation. Am I correct?
If so, do I need to change the atom coordinates as well? If I do not change the atom coordinates, I do not understand how OPENMX recoginizes the whole structure?
Another question is that, the k point sampling is along the transport direction in step 1; something like '200 1 1'. The k point sampling along y or z axis should be 1. Is it correct?
Would anyone please give me some explanations?
Thank you in advance.
Kieran
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