[Pw_forum] Fwd: NaN in plotbands.x

[Lorenzo Paulatto]

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 
> <mailto: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 <mailto: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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140519/4cf331ae/attachment.html>