[Wannier] WIEN2k & Wannier90

fatemeh.mirjani f_mirjani at ph.iut.ac.ir
Sun Apr 27 09:49:53 CEST 2008


Dear Wannier90 users;

I want to convert the wave functions from (L)APW (in WIEN2k code) to MLWFs. These days I have succeeded to extract the wave functions from WIEN2k. WIEN2k does not have any interface to Wannier90 (such as Espresso).Firstly I should calculate M(k,b)=<u_k|u_k+b> but For calculating this overlap matrix I don't know what should I do about b-vectors? 
Respect to the group of kpoints that I choose in WIEN2k how I can construct b-vectors?

I'm anxiously looking forward your reply and guidelines.

-- 
Best Regards
Fatemeh Mirjani
Computational Condensed Matter Research Lab.
Affiliated ICTP Center,
Physics Department, Isfahan University of Technology, Iran
Email: f_mirjani at ph.iut.ac.ir 
Tel/Fax Office: +98311-3913746
Tel Lab.: +98311-3913731






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