[Wannier] importing the data from WIEN2k to wannier90

[Jonathan Yates]

On Mon, 2 Jun 2008, fatemeh.mirjani wrote:

> 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?

Fatemeh,

  You will also need a file containing the Kohn-Sham eigenvalues (*.eig), 
but this is a trivial file to generate.

  The mmn, amn and eig files are all that you will need to generate with 
wien2k. Please see page 43 of the wannier90v1.1 user guide for the precise 
specification of these files.

  Yours
    Jonathan


-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461