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Did you try to run plotbands interactively?<br>
<br>
i.e., just run plotbands.x and then answer the questions it prints
on screen?<br>
<br>
You can also try to open the output file of bands.x (bands.dat) with
a text editor and check if the NaN are there already (it is a very
simple file). <br>
<br>
Please let us know as it gos for more accurate help.<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 05/19/2014 02:19 PM, Varadharajan
Srinivasan wrote:<br>
</div>
<blockquote
cite="mid:CAGgq-N=gKhXZMkfcjO3UqDOG=RVo_oHOwAWMqdFviR3ONqbPWw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div class="gmail_quote"><br>
</div>
<div class="gmail_quote">---------- Forwarded message ----------<br>
From: <b class="gmail_sendername">Varadharajan Srinivasan</b>
<span dir="ltr"><<a moz-do-not-send="true"
href="mailto:varadharajan.srinivasan@gmail.com">varadharajan.srinivasan@gmail.com</a>></span><br>
Date: Mon, May 19, 2014 at 2:28 PM<br>
Subject: NaN in plotbands.x<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
<br>
<br>
<div dir="ltr">Dear all,
<div><br>
</div>
<div>I am trying to calculate bands for an oxide using
plotbands.x after scf and bands calculation. I am doing
this for regular DFT, DFT+U and a non-collinear
calculation with regular DFT and with U and J. For the
regular DFT cases the plotbands.x works just fine giving
me a ps file. But for the DFT+U and DFT+U+J cases I keep
getting NaNs in the output for the same k-paths. I've read
that repeating k values twice can cause this but I've
checked my input and this doesn't seem to be the case.
However, plotbands for some reason adds an extra
high-symmetry point at the same x-coordinate :</div>
<div><br>
</div>
<div>Just DFT :</div>
<div><br>
</div>
<div>
<div>high-symmetry point: 0.0000 0.0000 0.0000 x
coordinate 0.7107</div>
<div>high-symmetry point: 0.0000 0.0000 0.6094 x
coordinate 1.3201</div>
<div>high-symmetry point: 0.5050-0.2916 0.2031 x
coordinate 2.0307</div>
<div>high-symmetry point: 0.0000 0.0000 0.0000 x
coordinate 2.6482</div>
</div>
<div><br>
</div>
<div>DFT+U(+J) :</div>
<div>
<div>high-symmetry point: 0.0000 0.0000 0.0000 x
coordinate 0.7107</div>
<div>high-symmetry point: 0.0000 0.0000 0.6094 x
coordinate 1.3201</div>
<div>high-symmetry point: 0.0266-0.0153 0.5880 x
coordinate 1.3201</div>
<div>high-symmetry point: 0.5050-0.2916 0.2031 x
coordinate 1.9933</div>
</div>
<div><br>
</div>
<div>I am attaching below my nscf, postprocessing and
plotbands input files. Hope you can help.</div>
<div><br>
</div>
<div>Thanks,</div>
<div>Vardha.</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Dept. of Chemistry</div>
<div>IISER Bhopal,</div>
<div>India.</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
<br>
</div>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
<a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
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