[Pw_forum] Fwd: NaN in plotbands.x

[Varadharajan Srinivasan]

---------- 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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