[Wannier] Generating .mmn matrix for all pais of k-points

[Dominik Gresch]

Dear Vahid,

You can use the 'nnkpts' parameter (new in version 2.1) to explicitly 
specify for which k-point pairs the overlap should be calculated. This 
just side-steps the way that Wannier90 tries to calculate the nearest 
neighbours, and prints the neighbours you supply directly to the .nnkp 
file. To get the .mmn output for all pairs of k-points, you could 
generate the nnkpts block such that it includes all the overlaps you need.

For the interface to QE, you need to use the 'regular_mesh = .false.' 
when using pw2wannier90 to allow for non-regular k-grids to be used (new 
in QE v.6).

Best regards,

Dominik Gresch


On 17.03.2017 00:13, Vahid Askarpour wrote:
> Dear Wannier Community,
>
> I am attempting to include impurity scattering rate calculation in the 
> EPW calculation. At present, EPW determines the scattering rates only 
> due to electron-phonon scattering.
>
> To include impurity scattering, one needs the overlap intergal for the 
> lattice-periodic part of the wave function |u_nk> between any two 
> k-points. The .mmn files creates such a file but it is only for the 
> nearest neighbor k-points. Before attempting to redo a separate code, 
> I have two questions:
>
> 1. Is it possible to output the .mmn file for all pairs of k-points?
>
> 2. Is it possible to do 1 not for a k-grid but for a list of random 
> k-points? I suspect this can be done using
>
> begin kpoints
> # of k points
> …
> …
> end kpoints
>
> and the same k-points must be used in the preliminary self-consistent 
> and non self-consistent calculations with QE.
>
> I ask question 2 because for thermoelectric properties, one needs to 
> select k-points with energies  ~0.5 eV above the CBM. So it is 
> possible to generate a very dense k-grid (100^3) and only include the 
> selected k-points in the impurity scattering rate calculation.
>
> I would appreciate your help with the above questions.
>
> Vahid
>
> Vahid Askarpour
> Department of Physics and Atmospheric Science
> Dalhousie University,
> Halifax, NS, Canada
>
>
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