[Wannier] WIEN2k & Wannier90

[Nicola Marzari]

Dear Fatemeh.


this is a fairly complex undertaking. Everything about b-vectors
is the easy part, and explained in great detail both in the 1997
PRB and in the 2008 CPC papers, cited on the website.

Calculating the M_mn and the A_mn matrix elements is fairly more
complex - Michel Posternak did it for (F)LAPW a few years ago
(the 2002 MnO PRB) and you might want to get in touch directly with him.

All the best,

			nicola



fatemeh.mirjani wrote:
> 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.
> 


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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
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