[Wien] Problem with defining a k-path for evaluating .mmn file

ark6570 at gmail.com ark6570 at gmail.com
Sat Jul 2 15:17:06 CEST 2016


Hello Dear users.
I'm using wien2k 14.2 along with w2w and wannier90.
I have 2 materials: RbI and CsI with fcc and bcc structures. I have converged them with 7000 and 8000 kpoints.
Now I need the M matrices along some special path's in 1BZ. I want to include 10 bands under fermi energy. But I just don't know how to define these path's of my interest and use multi band parallel transport along the path's. Which file and in which step do I have to modify?

It should be noticed that I only want overlap matrices along the path of interest I.e they are one dimentional hybrid wannier functions.

Any point will be highly appreciated.


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