[Pw_forum] Dear All, question about the wannier90 use

[Nicola Marzari]

?? wrote:
> Dear All,
> Currently I am trying to use Wannier 90 code under Quantum espresso 
> folder to calculate the overlaps between different orbitals  for 
> different atoms.
> What I find in the W90 tutorial is that it produce a .mmn file to give 
> the overlap matrix in k space. But what I need is the overlaps for 
> different orbitals rather than the total overlaps.
> Anybody has  the experience to use Wannier 90 code to calculate the 
> overlaps for different orbitals in real space? Please help


Dear Wen,


can you detail better with orbitals are you referring to ?

Mmn are <u_mk|u_nk'>, where u_mk is the periodic part of the Bloch 
eigenstate for band m, k-point k. Localized orbitals such as Wannier 
functions are orthogonal - zero overlap.

				nicola

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