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<p>Dear Vahid,</p>
<p>Good to hear. That's actually what I meant before, but I wasn't
very clear. I think it would be possible to change the code such
that mp_grid is not needed with postproc_setup = .true., but since
this solution also works it's probably not worth the effort.</p>
<p>Best regards,</p>
<p>Dominik<br>
</p>
<br>
<div class="moz-cite-prefix">On 17.03.2017 19:22, Vahid Askarpour
wrote:<br>
</div>
<blockquote cite="mid:0F0AAF13-C00E-46A8-96C2-8DADF886946F@dal.ca"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<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>
<div class=""><br class="">
</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 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="">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 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="">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>
<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 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>
<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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