<div dir="ltr"><div>Hi, <br></div>Thanks for prompt replies. The following solved my problem<br><br> HOW CAN I CHOSE NQS IN INPUT ?<br> In the system namelist there are three variables nqx1,nqx2,nqx3 that <br> define the regular q-grid in the BZ in a way similar to the automatic <br>
k-points generation. Their value must be compatible with the k-points <br> used (that is k+q must be equivalent to some other k in the k-points list)<br> Their default value are nqx1=1,nqx2=1,nqx3=1 (BZ integration is<br>
approximated by gamma point value only).<br><br><br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Nov 22, 2013 at 2:27 PM, <span dir="ltr"><<a href="mailto:feng.zimin@ireq.ca" target="_blank">feng.zimin@ireq.ca</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
<div>
<div dir="ltr" align="left"><em><span>you might want to do
a search first...</span></em></div>
<div dir="ltr" align="left"><em></em> </div>
<div dir="ltr" align="left"><em>Mon Jun 17 11:08:56 CEST 2013</em> </div>
<p dir="ltr" align="left"></p>
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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><div class="im">
><i> Error in routine exx_grid_init (2):
</i>><i> k + q is not an S*k
</i></div>
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>
<div dir="ltr" align="left" lang="fr">
<hr>
<font face="Tahoma"><b>De :</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>
[mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] <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 class="h5">
<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></div></div></div>
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