| Re: Mismatch DOS with conductance profile ( No.1 )|
- Date: 2019/08/23 14:20
- Name: Devanand
- Dear Naoya Yamaguchi,
As I have recently installed OpenMX and running some examples to get an idea. Meanwhile, I face the above problem. Could you please help me in this regard?
| Re: Mismatch DOS with conductance profile ( No.2 )|
- Date: 2019/08/24 14:40
- Name: Naoya Yamaguchi
- Dear Dev,
I don't have enough experiences and knowledges about NEGF calculations, and according to the manual:
, where there is a tip of "The numbers of k-points to discretize the reciprocal vectors b and c are specified by the keyword 'NEGF.Dos.Kgrid'. The set of numbers given by 'NEGF.Dos.Kgrid' tends to be larger than that by 'NEGF.scf.Kgrid' because of computational efficiency."
I think that a dense k-grid is required for "computational accuracy" instead of "computational efficiency", and in fact the Japanese version of the manual says so.
So, please try to increase the number of k-points for accurate DOS calculations through a keyword "NEGF.Dos.Kgrid".