<div dir="ltr">Dear Paolo,<div><br></div><div>Thanks for the advice. I compared the bands.dat.rap files from both runs and also looked into plotbands.f90. The plain DFT run recognizes only one high-symmetry point (first one) in the .rap file but detects the rest in plotband.f90 through, I suppose, through the code lines below.</div>
<div>But the DFT+U file sets more points in the .rap to high-symmetry (in particular the point 0.026578 -0.015345 0.588005 (in ibrav=5) which is next in the list to 0.000000 0.000000 0.609387 which should be Z point). This causes two high-symmetry (HS) points to be next to each other and not differing by a G vector. This might be causing the NaN.</div>
<div><br></div><div>An easy fix was to by hand set to F the entry for the point 0.026578 -0.015345 0.588005 in the corresponding .rap file. This seemed to make the plotband.x work without giving NaN. The resulting plot looks quite reasonable too. </div>
<div><br></div><div>I didn't quite get what the codelet below is supposed to do. It seems to turn a point into a HS point if the directions on either side are not parallel. </div><div><br></div><div>The .rap files are attached.</div>
<div><br></div><div>Thanks,<br>Vardha.</div><div><br></div><div><div> DO n=1,nks</div><div> IF (n==1 .OR. n==nks) THEN</div><div> high_symmetry(n) = .true.</div><div> ELSE</div><div> k1(:) = k(:,n) - k(:,n-1)</div>
<div> k2(:) = k(:,n+1) - k(:,n)</div><div> ps = ( k1(1)*k2(1) + k1(2)*k2(2) + k1(3)*k2(3) ) / &</div><div> sqrt( k1(1)*k1(1) + k1(2)*k1(2) + k1(3)*k1(3) ) / &</div><div> sqrt( k2(1)*k2(1) + k2(2)*k2(2) + k2(3)*k2(3) )</div>
<div> high_symmetry(n) = (ABS(ps-1.d0) >1.0d-4).OR.high_symmetry(n)</div><div>!</div><div>! The gamma point is a high symmetry point</div><div>!</div><div> IF (k(1,n)**2+k(2,n)**2+k(3,n)**2 < 1.0d-9) high_symmetry(n)=.true.</div>
<div> ENDIF</div><div> ENDDO</div></div><div><br></div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, May 20, 2014 at 1:39 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="">On Mon, 2014-05-19 at 23:30 +0530, Varadharajan Srinivasan wrote:<br>
<br>
> The error I got was during the interactive run. And I had checked the<br>
> "bands.dat" file and found no NaNs in there. This is why I was<br>
> confused. I attach below the output of the interactive run. The line<br>
> in bold is the one that doesn't appear in the regular DFT run :<br>
<br>
</div>if it appears, there is a reason. Follow what the code does<br>
(PP/src/plotband.f90 if I remember correctly), compare<br>
"bands.dat" and "bands.dat.rep" (if it exists) for the<br>
two cases.<br>
<span class="HOEnZb"><font color="#888888"><br>
P.<br>
</font></span><div class="HOEnZb"><div class="h5"><br>
><br>
> Input file > bands.dat<br>
> Reading 118 bands at 77 k-points<br>
> Range: -79.6540 17.5030eV Emin, Emax > 10.2125 14.2125<br>
> high-symmetry point: 0.0000-0.5831 0.4063 x coordinate 0.0000<br>
> high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.7107<br>
> high-symmetry point: 0.0000 0.0000 0.6094 x coordinate 1.3201<br>
> high-symmetry point: 0.0266-0.0153 0.5880 x coordinate 1.3201<br>
> high-symmetry point: 0.5050-0.2916 0.2031 x coordinate 1.9933<br>
> high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 2.6108<br>
> output file (xmgr) > bfobands.xmgr<br>
> lines nrap 1 1<br>
> lines nrap 2 3<br>
> lines nrap 3 0<br>
> lines nrap 4 1<br>
> lines nrap 5 1<br>
> bands in xmgr format written to file bfobands.xmgr<br>
><br>
><br>
><br>
><br>
> output file (ps) > <a href="http://bfobands.ps" target="_blank">bfobands.ps</a><br>
> Efermi > 12.2125<br>
> deltaE, reference E (for tics) 1 12.2125<br>
> n= 2 3<br>
> 1.320062 1.320062<br>
> 10.37700 10.37000<br>
> NaN NaN<br>
> n= 2 3<br>
> 1.320062 1.320062<br>
> 10.37700 10.37100<br>
> NaN NaN<br>
> n= 2 3<br>
> 1.320062 1.320062<br>
> 10.80900 10.79800<br>
> NaN NaN<br>
> n= 2 3<br>
> 1.320062 1.320062<br>
> 10.80900 10.80400<br>
> NaN NaN<br>
> n= 2 3<br>
> 1.320062 1.320062<br>
> 10.94000 10.92600<br>
> NaN NaN<br>
> n= 2 3<br>
> 1.320062 1.320062<br>
> 10.94000 10.93100<br>
> NaN NaN<br>
> n= 2 3<br>
> 1.320062 1.320062<br>
> 10.94300 10.95200<br>
> NaN NaN<br>
> n= 2 3<br>
> 1.320062 1.320062<br>
> 10.94400 10.95300<br>
> NaN NaN<br>
> n= 2 3<br>
> 1.320062 1.320062<br>
> 12.72700 12.73000<br>
> NaN NaN<br>
> n= 2 3<br>
> 1.320062 1.320062<br>
> 12.72800 12.73300<br>
> NaN NaN<br>
><br>
><br>
><br>
><br>
> On Mon, May 19, 2014 at 6:08 PM, Lorenzo Paulatto<br>
> <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>> wrote:<br>
> Did you try to run plotbands interactively?<br>
><br>
> i.e., just run plotbands.x and then answer the questions it<br>
> prints on screen?<br>
><br>
> You can also try to open the output file of bands.x<br>
> (bands.dat) with a text editor and check if the NaN are there<br>
> already (it is a very simple file).<br>
><br>
> Please let us know as it gos for more accurate help.<br>
><br>
><br>
><br>
><br>
> On 05/19/2014 02:19 PM, Varadharajan Srinivasan wrote:<br>
><br>
> ><br>
> ><br>
> > ---------- Forwarded message ----------<br>
> > From: Varadharajan Srinivasan<br>
> > <<a href="mailto:varadharajan.srinivasan@gmail.com">varadharajan.srinivasan@gmail.com</a>><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">pw_forum@pwscf.org</a>><br>
> ><br>
> ><br>
> > Dear all,<br>
> ><br>
> ><br>
> > I am trying to calculate bands for an oxide using<br>
> > plotbands.x after scf and bands calculation. I am doing this<br>
> > for regular DFT, DFT+U and a non-collinear calculation with<br>
> > regular DFT and with U and J. For the regular DFT cases the<br>
> > plotbands.x works just fine giving me a ps file. But for the<br>
> > DFT+U and DFT+U+J cases I keep getting NaNs in the output<br>
> > for the same k-paths. I've read that repeating k values<br>
> > twice can cause this but I've checked my input and this<br>
> > doesn't seem to be the case. However, plotbands for some<br>
> > reason adds an extra high-symmetry point at the same<br>
> > x-coordinate :<br>
> ><br>
> ><br>
> > Just DFT :<br>
> ><br>
> ><br>
> > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate<br>
> > 0.7107<br>
> > high-symmetry point: 0.0000 0.0000 0.6094 x coordinate<br>
> > 1.3201<br>
> > high-symmetry point: 0.5050-0.2916 0.2031 x coordinate<br>
> > 2.0307<br>
> > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate<br>
> > 2.6482<br>
> ><br>
> ><br>
> > DFT+U(+J) :<br>
> > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate<br>
> > 0.7107<br>
> > high-symmetry point: 0.0000 0.0000 0.6094 x coordinate<br>
> > 1.3201<br>
> > high-symmetry point: 0.0266-0.0153 0.5880 x coordinate<br>
> > 1.3201<br>
> > high-symmetry point: 0.5050-0.2916 0.2031 x coordinate<br>
> > 1.9933<br>
> ><br>
> ><br>
> > I am attaching below my nscf, postprocessing and plotbands<br>
> > input files. Hope you can help.<br>
> ><br>
> ><br>
> > Thanks,<br>
> > Vardha.<br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> > Dept. of Chemistry<br>
> > IISER Bhopal,<br>
> > India.<br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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><br>
> --<br>
> Dr. Lorenzo Paulatto<br>
> IdR @ IMPMC -- CNRS & Université Paris 6<br>
> +33 (0)1 44 275 084 / skype: paulatz<br>
> <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
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><br>
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