[Wannier] importing the data from WIEN2k to wannier90

[Nicola Marzari]

fatemeh.mirjani wrote:
> Dear users;
> 
> I'm writing an interface code for importing the data from WIEN2k(a full-potential code) to wannier90. 
> Please let me know that for importing the data from WIEN2k to wannier90, calculating the Mmn & Amn matrix is enough? Or do I need any another file in the appropriate format for importing to wannier90?
> 
> 
> I'm anxiously looking forward your reply and guidelines.
> 



Dear Fatemeh,


Jonathan is (of course) correct. Let me also strss, though, that this
is a fairly complex undertaking - calculating the Mmn and Amn matrix
elements in the FLAPW basis is not an easy tak, unless you have 
extensive experience with the details of the code.

Prof Posternak (CC'd here - one of the pioneers of F/LAPW techniques)
has some notes on the subject that could be useful - you might want
to get in touch with him.

Last - you might also want to output the periodic part of the Bloch
orbitals on a real space mesh - this is done for visualization
purposes along, but the M and A matrices shouldn't be calculated in
such approximate representation.

Last (again) - I vaguely remember that someone in the Wien2k community 
was planning to interface the code with Wannier - that might have indeed
been you, but you might want also to make sure that there are no 
concurrent efforts going on.

All the best, and best luck ! Esfahan Nesf-e Jahan.


				nicola

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