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<div class="">Dear Dominik,</div>
<div class=""><br class="">
</div>
<div class="">I managed to get the results I needed. For the 8 k-points, I used</div>
<div class=""><br class="">
</div>
<div class="">mp_grid 8 1 1 </div>
<div class=""><br class="">
</div>
<div class="">So for any number of k-points nkpt, one can specify </div>
<div class=""><br class="">
</div>
<div class="">mp_grid nkpt 1 1. </div>
<div class=""><br class="">
</div>
<div class="">I also had to use the following in the input:</div>
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</div>
<div class="">postproc_setup = .true.</div>
<div class=""><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="">
2 1 0 0 0<br class="">
2 2 0 0 0<br class="">
2 3 0 0 0<br class="">
2 4 0 0 0<br class="">
2 5 0 0 0<br class="">
2 6 0 0 0<br class="">
2 7 0 0 0<br class="">
2 8 0 0 0<br class="">
3 1 0 0 0<br class="">
3 2 0 0 0<br class="">
3 3 0 0 0<br class="">
3 4 0 0 0<br class="">
3 5 0 0 0<br class="">
3 6 0 0 0<br class="">
3 7 0 0 0<br class="">
3 8 0 0 0<br class="">
4 1 0 0 0<br class="">
4 2 0 0 0<br class="">
4 3 0 0 0<br class="">
4 4 0 0 0<br class="">
4 5 0 0 0<br class="">
4 6 0 0 0<br class="">
4 7 0 0 0<br class="">
4 8 0 0 0<br class="">
5 1 0 0 0<br class="">
5 2 0 0 0<br class="">
5 3 0 0 0<br class="">
5 4 0 0 0<br class="">
5 5 0 0 0<br class="">
5 6 0 0 0<br class="">
5 7 0 0 0<br class="">
5 8 0 0 0<br class="">
6 1 0 0 0<br class="">
6 2 0 0 0<br class="">
6 3 0 0 0<br class="">
6 4 0 0 0<br class="">
6 5 0 0 0<br class="">
6 6 0 0 0<br class="">
6 7 0 0 0<br class="">
6 8 0 0 0<br class="">
7 1 0 0 0<br class="">
7 2 0 0 0<br class="">
7 3 0 0 0<br class="">
7 4 0 0 0<br class="">
7 5 0 0 0<br class="">
7 6 0 0 0<br class="">
7 7 0 0 0<br class="">
7 8 0 0 0<br class="">
8 1 0 0 0<br class="">
8 2 0 0 0<br class="">
8 3 0 0 0<br class="">
8 4 0 0 0<br class="">
8 5 0 0 0<br class="">
8 6 0 0 0<br class="">
8 7 0 0 0<br class="">
8 8 0 0 0<br class="">
end nnkpts</div>
<div class=""><br class="">
</div>
<div class="">Best wishes,</div>
<div class=""><br class="">
</div>
<div class="">Vahid</div>
<br class="">
<div>
<blockquote type="cite" class="">
<div class="">On Mar 17, 2017, at 2:31 PM, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>> wrote:</div>
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<div class="">Dear Dominik,</div>
<div class=""><br class="">
</div>
<div class="">When I use 'num_kpoints 1 1’ for mp_grid, I get the following error:</div>
<div class=""><br class="">
</div>
<div class="">Error: Problem reading keyword mp_grid in param_get_keyword_vector</div>
<div class=""><br class="">
</div>
<div class="">When I use 10 10 10 for mp_grid, I get </div>
<div class=""><br class="">
</div>
<div class="">Error: Wrong number of lines in block kpoints</div>
<div class=""><br class="">
</div>
<div class="">Best wishes,</div>
<div class=""><br class="">
</div>
<div class="">Vahid</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">
<blockquote type="cite" class="">
<div class="">On Mar 17, 2017, at 12:13 PM, Dominik Gresch <<a 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="">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 class="">
</p>
<p class="">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 class="">Best,</p>
<p class="">Dominik<br class="">
</p>
<br class="">
<div class="moz-cite-prefix">On 17.03.2017 15:29, Vahid Askarpour wrote:<br class="">
</div>
<blockquote cite="mid:3D773D14-C76C-4EBE-B8F0-EFE500EF726D@dal.ca" type="cite" class="">
<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>
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</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>
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</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 class="">
<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>
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<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">
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<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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