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

[Vahid Askarpour]

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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