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<p>Dear Vahid,</p>
<p>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.<br>
</p>
<p>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).</p>
<p>Best regards,</p>
<p>Dominik Gresch</p>
<br>
<div class="moz-cite-prefix">On 17.03.2017 00:13, Vahid Askarpour
wrote:<br>
</div>
<blockquote cite="mid:49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca"
type="cite">
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<font class="" size="4">Dear Wannier Community,</font>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">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>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">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>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">1. Is it possible to output
the .mmn file for all pairs of k-points?</font></div>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">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>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">
<div class="">begin kpoints</div>
<div class=""># of k points</div>
<div class="">…</div>
<div class="">…</div>
<div class="">end kpoints</div>
<div class=""><br class="">
</div>
<div class="">and the same k-points must be used in the
preliminary self-consistent and non self-consistent
calculations with QE. </div>
</font></div>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">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>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">I would appreciate your help
with the above questions.</font></div>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">Vahid</font></div>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">Vahid Askarpour<br class="">
Department of Physics and Atmospheric Science<br class="">
Dalhousie University,<br class="">
Halifax, NS, Canada</font></div>
<br>
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<br>
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