<div dir="ltr">Dear Paolo, Andrea, Nicola,<div><br></div><div>Thank you.</div><div> It solved the problem.</div><div><br></div><div><br></div><div>German</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 14, 2015 at 11:39 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div>There is a hard-coded limit to npk=40000 k-points or so:<br><br>$ grep 'too many k points' */*/*f90<br>[...]<br>PW/src/set_kplusq.f90: if (2 * nks.gt.npk) call errore ('set_kplusq', 'too many k points', &<br>[...]<br><br>$ grep npk Modules/*f90<br></div>[...]<br>Modules/parameters.f90: npk = 40000, &! max number of k-points <br>[...]<br><br></div>You have to change the value of "npk" and recompile (may take some time). <br></div><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Tue, Jul 14, 2015 at 5:24 PM, German Samolyuk <span dir="ltr"><<a href="mailto:samolyuk@gmail.com" target="_blank">samolyuk@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Dear QE developers, users,<div><br></div><div>I'm trying to calculate phonon in Ni with ultrasoft pspot Ni.pbe-nd-rrkjus.UPF with 7x7x7 mesh.</div><div>It perfectly works for nxnxn with n <= 6 but fail with larger n starting from 7.</div><div>for q = 0.5714286 -0.2857143 0.8571429</div><div><br></div><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine set_kup_and_kdw (27648):</div><div> too many k points</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div></div><div><br></div><div>I run </div><div><br></div><div>mpirun ./ph.x -npool 64 < <a href="http://ni.ph.in" target="_blank">ni.ph.in</a> > ni.ph.out<br></div><div><br></div><div><br></div><div>with <a href="http://ni.ph.in" target="_blank">ni.ph.in</a></div><div><br></div><div><div>Electron-phonon coefficients for Ni</div><div> &inputph</div><div> tr2_ph=1.0d-12,</div><div> prefix='Ni',</div><div> amass(1)=58.70,</div><div> outdir='.',</div><div> fildyn='ni.dyn',</div><div> ldisp=.true.</div><div> nq1=7, nq2=7, nq3=7</div><div>/</div></div><div><br></div><div><br></div><div><br></div><div><br></div><div>5.1 QE version</div><div><br></div><div>intel based cluster 16 cores per node. QE espresso compiled with intel compiler.</div><div><br></div><div><br></div><div><br></div><div>What can cause this problem?</div><div><br></div><div><br></div><div>Thank you,</div><div><br></div><div>German,</div><div><br></div><div>German Samolyuk, ORNL, USA</div><div><br></div><div><br></div></div>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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