[Pw_forum] Fwd: NaN in plotbands.x

[Varadharajan Srinivasan]

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 :

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.
>
>
>
>
>
> _______________________________________________
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>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatzhttp://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
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