[Pw_forum] Fwd: NaN in plotbands.x
Paolo Giannozzi
paolo.giannozzi at uniud.it
Mon May 19 22:09:41 CEST 2014
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 & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
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