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<DIV dir=ltr align=left><EM><SPAN class=248062622-22112013>you might want to do
a search first...</SPAN></EM></DIV>
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<DIV dir=ltr align=left><EM>Mon Jun 17 11:08:56 CEST 2013</EM> </DIV>
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<PRE>On Sun, 2013-06-16 at 13:21 +0100, Davide Tiana wrote:
><I> I've tried to calc a band structure using hybrid as suggested
</I>><I> [...] the problem is that pw complain and stop to run since:
</I>
><I> Error in routine exx_grid_init (2):
</I>><I> k + q is not an S*k
</I>
I think that the hybrid code works only with a uniform grid
of k-points, so all you can do is to calclaute a band
structure for those points only
P.</PRE><BR>
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<FONT size=2 face=Tahoma><B>De :</B> pw_forum-bounces@pwscf.org
[mailto:pw_forum-bounces@pwscf.org] <B>De la part de</B> Yundi
Quan<BR><B>Envoyé :</B> 22 novembre 2013 17:18<BR><B>À :</B> PWSCF
Forum<BR><B>Objet :</B> [Pw_forum] hybrid function<BR></FONT><BR></DIV>
<DIV></DIV>
<DIV dir=ltr>Hi,
<DIV>I'm trying to calculate a strongly correlated system using hybrid
functional method. Here are the parameters that I used.</DIV>
<DIV>
<DIV> ecutwfc = 12.0</DIV>
<DIV> input_dft = 'hse', nqx1 = 4, nqx2 = 4, nqx3 = 4,</DIV>
<DIV> x_gamma_extrapolation = .TRUE.</DIV>
<DIV> exxdiv_treatment = 'gygi-baldereschi',</DIV></DIV>
<DIV><BR></DIV>
<DIV>But I got the following error message. </DIV>
<DIV>
<DIV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV> Error in routine exx_grid_init (2):</DIV>
<DIV> k + q is not an S*k</DIV>
<DIV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV></DIV>
<DIV><BR></DIV>
<DIV>Which parameter or parameters should I change?</DIV></DIV></BODY></HTML>