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<p>Dear Vahid,</p>
<p>It seems to me the mp_grid is not actually used when running with
-pp, but I'm not sure about that. You can try just setting mp_grid
to 'num_kpoints 1 1', and see what happens, but for now I'd be
careful with the results. As a quick check maybe you can set
mp_grid to some ridiculous value and check if the results are
still the same.<br>
</p>
<p>If it's actually the case that the mp_grid variable is not used
in postproc_setup mode, then we should change the code such that
it doesn't raise an error in this case.</p>
<p>Best,</p>
<p>Dominik<br>
</p>
<br>
<div class="moz-cite-prefix">On 17.03.2017 15:29, Vahid Askarpour
wrote:<br>
</div>
<blockquote cite="mid:3D773D14-C76C-4EBE-B8F0-EFE500EF726D@dal.ca"
type="cite">
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charset=windows-1252">
<div class="">Dear Dominik,</div>
<div class=""><br class="">
</div>
<div class="">I installed qe-6.1, which uses wannier90 version
2.1. I ran a self-consistent run followed by a non
self-consistent run on the following k-points:</div>
<div class=""><br class="">
</div>
<div class=""> 0.0000000 0.0000000 0.0000000 0.0312500<br
class="">
0.0000000 0.0000000 0.2500000 0.2500000<br class="">
0.0000000 0.0000000 -0.5000000 0.1250000<br class="">
0.0000000 0.2500000 0.2500000 0.1875000<br class="">
0.0000000 0.2500000 -0.5000000 0.7500000<br class="">
0.0000000 0.2500000 -0.2500000 0.3750000<br class="">
0.0000000 -0.5000000 -0.5000000 0.0937500<br class="">
0.2500000 -0.5000000 -0.2500000 0.1875000</div>
<div class=""><br class="">
</div>
<div class="">Then I used the following si.sa.win file:</div>
<div class=""><br class="">
</div>
<div class="">begin projections<br class="">
Si:sp3<br class="">
end projections<br class="">
num_bands 12<br class="">
num_wann 8<br class="">
iprint 2<br class="">
dis_win_min -1000.000<br class="">
dis_win_max 17.000<br class="">
dis_froz_min -1000.000<br class="">
dis_froz_max 6.500<br class="">
num_iter 500<br class="">
dis_num_iter 1000<br class="">
<br class="">
</div>
<div class="">nnkpts 8<br class="">
begin nnkpts<br class="">
1 1 0 0 0<br class="">
1 2 0 0 0<br class="">
1 3 0 0 0<br class="">
1 4 0 0 0<br class="">
1 5 0 0 0<br class="">
1 6 0 0 0<br class="">
1 7 0 0 0<br class="">
1 8 0 0 0<br class="">
end nnkpts</div>
<div class=""><br class="">
</div>
<div class="">begin unit_cell_cart<br class="">
bohr<br class="">
-5.084373 0 5.084373<br class="">
0 5.084373 5.084373<br class="">
-5.084373 5.084373 0 <br class="">
end_unit_cell_cart<br class="">
<br class="">
begin atoms_frac<br class="">
Si 0.000000000 0.000000000 0.000000000<br class="">
Si 0.250000000 0.250000000 0.250000000<br class="">
end atoms_frac<br class="">
<br class="">
begin kpoints<br class="">
0.0000000 0.0000000 0.0000000 <br class="">
0.0000000 0.0000000 0.2500000 <br class="">
0.0000000 0.0000000 -0.5000000 <br class="">
0.0000000 0.2500000 0.2500000 <br class="">
0.0000000 0.2500000 -0.5000000 <br class="">
0.0000000 0.2500000 -0.2500000 <br class="">
0.0000000 -0.5000000 -0.5000000 <br class="">
0.2500000 -0.5000000 -0.2500000<br class="">
end kpoints<br class="">
<br class="">
</div>
<div class="">Here I used the same k-points as before and asked
for nearest neighbors for k-point=1</div>
<div class=""><br class="">
</div>
<div class="">I ran wannier90.x -pp si.sa in parallel and get the
following error:</div>
<div class=""><br class="">
</div>
<div class="">Error: You must specify dimensions of the
Monkhorst-Pack grid by setting mp_grid</div>
<div class=""><br class="">
</div>
<div class="">How do you specify an mp_grid if the k-points are
chosen randomly? Or am I missing something in the input?</div>
<div class=""><br class="">
</div>
<div class="">Thanks,</div>
<div class=""><br class="">
</div>
<div class="">Vahid</div>
<div class=""><br class="">
</div>
<br class="">
<div>
<blockquote type="cite" class="">
<div class="">On Mar 16, 2017, at 8:46 PM, Vahid Askarpour
<<a moz-do-not-send="true" href="mailto:vh261281@dal.ca"
class="">vh261281@dal.ca</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space;
-webkit-line-break: after-white-space;" class="">
<div class="">Dear Dominik,</div>
<div class=""><br class="">
</div>
<div class="">Thank you so much for your quick response. I
will follow your suggestions.</div>
<div class=""><br class="">
</div>
<div class="">Best wishes,</div>
<div class=""><br class="">
</div>
<div class="">Vahid</div>
<br class="">
<div class="">
<blockquote type="cite" class="">
<div class="">On Mar 16, 2017, at 8:35 PM, Dominik
Gresch <<a moz-do-not-send="true"
href="mailto:greschd@phys.ethz.ch" class="">greschd@phys.ethz.ch</a>>
wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div bgcolor="#FFFFFF" text="#000000" class="">
<p class="">Dear Vahid,</p>
<p class="">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 class="">
</p>
<p class="">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 class="">Best regards,</p>
<p class="">Dominik Gresch</p>
<br class="">
<div class="moz-cite-prefix">On 17.03.2017 00:13,
Vahid Askarpour wrote:<br class="">
</div>
<blockquote
cite="mid:49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca"
type="cite" class="">
<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 class="">
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