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<font size="4" class="">Dear Wannier Community,</font>
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<div class=""><font size="4" class="">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.</font></div>
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<div class=""><font size="4" class="">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:</font></div>
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<div class=""><font size="4" class="">1. Is it possible to output the .mmn file for all pairs of k-points?</font></div>
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<div class=""><font size="4" class="">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 </font></div>
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<div class="">begin kpoints</div>
<div class=""># of k points</div>
<div class="">…</div>
<div class="">…</div>
<div class="">end kpoints</div>
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<div class="">and the same k-points must be used in the preliminary self-consistent and non self-consistent calculations with QE. </div>
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<div class=""><font size="4" class="">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.</font></div>
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<div class=""><font size="4" class="">I would appreciate your help with the above questions.</font></div>
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<div class=""><font size="4" class="">Vahid</font></div>
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<div class=""><font size="4" class="">Vahid Askarpour<br class="">
Department of Physics and Atmospheric Science<br class="">
Dalhousie University,<br class="">
Halifax, NS, Canada</font></div>
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