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?
Thank you,
Regards, Dev

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: http://www.openmxsquare.org/openmx_man3.8/node116.html , where there is a tip of "The numbers of kpoints 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 kgrid 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 kpoints for accurate DOS calculations through a keyword "NEGF.Dos.Kgrid".
Regards, Naoya Yamaguchi

