On Mon, 2014-05-19 at 23:30 +0530, Varadharajan Srinivasan wrote: > 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 :
if it appears, there is a reason. Follow what the code does (PP/src/plotband.f90 if I remember correctly), compare "bands.dat" and "bands.dat.rep" (if it exists) for the two cases. P. > > Input file > bands.dat > Reading 118 bands at 77 k-points > Range: -79.6540 17.5030eV Emin, Emax > 10.2125 14.2125 > high-symmetry point: 0.0000-0.5831 0.4063 x coordinate 0.0000 > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.7107 > high-symmetry point: 0.0000 0.0000 0.6094 x coordinate 1.3201 > high-symmetry point: 0.0266-0.0153 0.5880 x coordinate 1.3201 > high-symmetry point: 0.5050-0.2916 0.2031 x coordinate 1.9933 > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 2.6108 > output file (xmgr) > bfobands.xmgr > lines nrap 1 1 > lines nrap 2 3 > lines nrap 3 0 > lines nrap 4 1 > lines nrap 5 1 > bands in xmgr format written to file bfobands.xmgr > > > > > output file (ps) > bfobands.ps > Efermi > 12.2125 > deltaE, reference E (for tics) 1 12.2125 > n= 2 3 > 1.320062 1.320062 > 10.37700 10.37000 > NaN NaN > n= 2 3 > 1.320062 1.320062 > 10.37700 10.37100 > NaN NaN > n= 2 3 > 1.320062 1.320062 > 10.80900 10.79800 > NaN NaN > n= 2 3 > 1.320062 1.320062 > 10.80900 10.80400 > NaN NaN > n= 2 3 > 1.320062 1.320062 > 10.94000 10.92600 > NaN NaN > n= 2 3 > 1.320062 1.320062 > 10.94000 10.93100 > NaN NaN > n= 2 3 > 1.320062 1.320062 > 10.94300 10.95200 > NaN NaN > n= 2 3 > 1.320062 1.320062 > 10.94400 10.95300 > NaN NaN > n= 2 3 > 1.320062 1.320062 > 12.72700 12.73000 > NaN NaN > n= 2 3 > 1.320062 1.320062 > 12.72800 12.73300 > NaN NaN > > > > > On Mon, May 19, 2014 at 6:08 PM, Lorenzo Paulatto > <lorenzo.paulatto at impmc.upmc.fr> wrote: > Did you try to run plotbands interactively? > > i.e., just run plotbands.x and then answer the questions it > prints on screen? > > 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). > > Please let us know as it gos for more accurate help. > > > > > On 05/19/2014 02:19 PM, Varadharajan Srinivasan wrote: > > > > > > > ---------- Forwarded message ---------- > > From: Varadharajan Srinivasan > > <varadharajan.srinivasan at gmail.com> > > Date: Mon, May 19, 2014 at 2:28 PM > > Subject: NaN in plotbands.x > > To: PWSCF Forum <pw_forum at pwscf.org> > > > > > > Dear all, > > > > > > 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 : > > > > > > Just DFT : > > > > > > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate > > 0.7107 > > high-symmetry point: 0.0000 0.0000 0.6094 x coordinate > > 1.3201 > > high-symmetry point: 0.5050-0.2916 0.2031 x coordinate > > 2.0307 > > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate > > 2.6482 > > > > > > DFT+U(+J) : > > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate > > 0.7107 > > high-symmetry point: 0.0000 0.0000 0.6094 x coordinate > > 1.3201 > > high-symmetry point: 0.0266-0.0153 0.5880 x coordinate > > 1.3201 > > high-symmetry point: 0.5050-0.2916 0.2031 x coordinate > > 1.9933 > > > > > > I am attaching below my nscf, postprocessing and plotbands > > input files. Hope you can help. > > > > > > Thanks, > > Vardha. > > > > > > > > > > > > > > Dept. of Chemistry > > IISER Bhopal, > > India. > > > > > > > > > > > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www-int.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
