[QE-users] wfc from IBZ to full BZ

[Lorenzo Paulatto]

>
> I would like to calculate the wave function of the k point in the full 
> BZ from the wave function in irreducible BZ. So, some symmetry 
> operations are needed. I'm wondering if there are already some 
> subroutines doing such jobs. Or any hint on how to do that?

Hello, it is already done it at least two places: the exact exchange 
code and the pw2wannier90 code when you are using symmetry-adapted 
functions. The little post-processing code open_grid.x will do this 
exact same operation, reusing the exx code. It is straightforward in 
serial, but a pain to do in parallel.

kind regards


>
> Best,
>
>
>
> --------------------------------------------
> Xiaoming Wang
> Postdoctoral Research Associate
> Department of Physics and Astronomy
> University of Toledo
>
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