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<div class="moz-cite-prefix">Dear Raul,<br>
in order to understand if the problem is in the dos routine, or in
the routine that generated the IBZ points, could you run the same
thing (i.e. DOS, with and without wanint_kpoint_file), but using
dos_adpt_smr=False, and instead a fixed-width smearing? (e.g. a
gaussian smearing)<br>
And then compare the results, and report them here?<br>
<br>
As a further detail, could you also check if the units for the
kpoints that you are passing in the wanint file are the one
expected by the code?<br>
<br>
Thanks,<br>
Giovanni<br>
<br>
<br>
On 12/12/2014 11:09 AM, Raul Laasner wrote:<br>
</div>
<blockquote
cite="mid:CADOJ32AtUzNss1eSOCSXBZN9ypdZxxUsRENxJyrYyUEX1TJUbA@mail.gmail.com"
type="cite">
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<div dir="ltr">Dear all,
<div><br>
</div>
<div>When I calculate the density of the lowest conduction
states of NaI (see attachment), I get different results for
using k-points from the full and irreducible Brillouin zones.
The difference is smaller when the k-mesh is allowed to use
less symmetries, e.g. only the time reversal symmetry. There
is no difference if the 'kpoint.dat' file contains the full
BZ. This suggests the code I use for generating IBZ points
might be in error, but I get the same results with both abinit
and elk (they deliver different, but equivalent IBZ points).
Could it be that the DOS calculation is very sensitive to
small numerical inaccuracies and this leads to slightly
different results for full and irreducible BZs? The DOS
related part of my input file is the following:</div>
<div><br>
</div>
<div>
<div>dos true</div>
<div>dos_kmesh 20</div>
<div>dos_adpt_smr true<br>
</div>
<div>wanint_kpoint_file false # true for the second run<br>
</div>
</div>
<div><br>
</div>
<div>The difference is also present with dos_kmesh 50. Please
ask for other details I'm not showing. Any suggestions are
welcome.</div>
<div><br>
</div>
<div>Thanks,</div>
<div>Raul Laasner</div>
<div><br clear="all">
<div><br>
</div>
-- <br>
<div>
<div dir="ltr">Raul Laasner<br>
Institute of Physics<br>
University of Tartu<br>
Ravila 14c, 50411, Estonia<br>
e-mail: <a moz-do-not-send="true"
href="mailto:raullaasner@gmail.com" target="_blank">raullaasner@gmail.com</a><br>
cell: <a moz-do-not-send="true"
href="tel:%28%2B372%295182268" value="+3725182268"
target="_blank">(+372)5182268</a></div>
</div>
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<br>
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</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bātiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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