<div dir="ltr">The error I got was during the interactive run. And I had checked the "bands.dat" file and found no NaNs in there. This is why I was confused. I attach below the output of the interactive run. The line in bold is the one that doesn't appear in the regular DFT run :<div>
<br></div><div><div>Input file > bands.dat</div><div>Reading 118 bands at 77 k-points</div><div>Range: -79.6540 17.5030eV Emin, Emax > 10.2125 14.2125</div><div>high-symmetry point: 0.0000-0.5831 0.4063 x coordinate 0.0000</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><b>high-symmetry point: 0.0266-0.0153 0.5880 x coordinate 1.3201</b></div>
<div>high-symmetry point: 0.5050-0.2916 0.2031 x coordinate 1.9933</div><div>high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 2.6108</div><div>output file (xmgr) > bfobands.xmgr</div><div> lines nrap 1 1</div>
<div> lines nrap 2 3</div><div> lines nrap 3 0</div><div> lines nrap 4 1</div><div> lines nrap 5 1</div><div>bands in xmgr format written to file bfobands.xmgr </div>
<div>output file (ps) > <a href="http://bfobands.ps">bfobands.ps</a></div><div>Efermi > 12.2125</div><div>deltaE, reference E (for tics) 1 12.2125</div><div> n= 2 3</div><div> 1.320062 1.320062 </div>
<div> 10.37700 10.37000 </div><div> NaN NaN</div><div> n= 2 3</div><div> 1.320062 1.320062 </div><div> 10.37700 10.37100 </div><div> NaN NaN</div>
<div> n= 2 3</div><div> 1.320062 1.320062 </div><div> 10.80900 10.79800 </div><div> NaN NaN</div><div> n= 2 3</div><div> 1.320062 1.320062 </div>
<div> 10.80900 10.80400 </div><div> NaN NaN</div><div> n= 2 3</div><div> 1.320062 1.320062 </div><div> 10.94000 10.92600 </div><div> NaN NaN</div>
<div> n= 2 3</div><div> 1.320062 1.320062 </div><div> 10.94000 10.93100 </div><div> NaN NaN</div><div> n= 2 3</div><div> 1.320062 1.320062 </div>
<div> 10.94300 10.95200 </div><div> NaN NaN</div><div> n= 2 3</div><div> 1.320062 1.320062 </div><div> 10.94400 10.95300 </div><div> NaN NaN</div>
<div> n= 2 3</div><div> 1.320062 1.320062 </div><div> 12.72700 12.73000 </div><div> NaN NaN</div><div> n= 2 3</div><div> 1.320062 1.320062 </div>
<div> 12.72800 12.73300 </div><div> NaN NaN</div></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, May 19, 2014 at 6:08 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
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.<div><div class="h5"><br>
<br>
<br>
<br>
<div>On 05/19/2014 02:19 PM, Varadharajan
Srinivasan wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<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 href="mailto:varadharajan.srinivasan@gmail.com" target="_blank">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 href="mailto:pw_forum@pwscf.org" target="_blank">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>
<fieldset></fieldset>
<br>
</div></div><pre>_______________________________________________
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<pre cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
<a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a>
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