[Wannier] number of bands for a special atom and special kpoint

[Jonathan Yates]

On Sun, 8 Jun 2008, fatemeh.mirjani wrote:

> For exporting the required data from Wien2k to Wannier90 I have a problem.
>
> The number of bands for Ga is different from the number of bands for As.
> for each atom and each kpoint I have a number of bands.

Fatemeh,

  I know very little about LAPW - maybe someone here does; although I 
suspect that this question is about technical details of Wien2k and might 
be better answered elsewhere (eg wien2k mailing list?)

  Firstly, you must agree that GaAs has 4 valence bands (a lower isolated 
's' band, and three entangled 'p' bands). This is physics and doesn't care 
about which code you use.

  So you need to identify these bands within Wien2k. The Mmn matrix is 
computed between these bands.

  You say that Ga and As have different numbers of "bands". My guess is 
that the code is including semi-core states (eg the Ga 3d) but only within 
the relavant atomic sphere. MLWF for semi-core states would not be very 
interesting (after-all they are already localised), so you could simply 
exclude them from the Mmn and the wannier procedure.

  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