<div dir="ltr">Thaks for the reply. I was also thinking it might be a memory issue so I ran with 16 nodes but 8 cores each sothat more memory is available per core but that did not help me . If this is a memory problem any idea to avert this. I have attached my input file for the hse calculation. <div><br></div><div>Kind Regards,</div><div>Paresh</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Paresh Chandra Rout<div>Research Scholar</div><div>Indian Institute of Science Education and Research Bhopal</div><div>India </div></div></div></div>
<br><div class="gmail_quote">On Fri, Oct 21, 2016 at 12:53 PM, Federico Iori <span dir="ltr"><<a href="mailto:federico.iori@u-psud.fr" target="_blank">federico.iori@u-psud.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-family:arial,helvetica,sans-serif;font-size:12pt;color:#000000"><div>Hi and good morning<br></div><div><br></div><div>I've found this...<br></div><div><a href="https://www.mail-archive.com/pw_forum@pwscf.org/msg26118.html" target="_blank">https://www.mail-archive.com/<wbr>pw_forum@pwscf.org/msg26118.<wbr>html</a></div><div><br></div><div>it seems a memory problem<br></div><div><br></div><div>or<br></div><div><br></div><div><a href="http://qe-forge.org/pipermail/pw_forum/2014-April/103824.html" target="_blank">http://qe-forge.org/pipermail/<wbr>pw_forum/2014-April/103824.<wbr>html</a></div><div><br></div><div>it depends by the settings in your input file.<br></div><div><br></div><div><br></div><div>Maybe you should check the nq1, nq2, nq3 values and maybe the amount of G-vectors you put in the Fock exchange ecutfock and even the number of k-point in your k-point mesh.<br><br>Even because you should carefullly converged w.r.t these parameters to be sure your calculation is accurate enough.<br></div><div><br></div><div>I hope this can help.<br></div><div><br></div><div>Cheers<br></div><div>Federico<br></div><div><br></div><div><br></div><div><span name="x"></span><table class="m_-8617842321689837311mceItemTable"><tbody><tr><td><img alt="Université Paris-Sud" src="https://zimbra.u-psud.fr/public/z_logo_signature.png"></td><td valign="top"><div><span style="font-size:10pt"><b>Federico IORI</b></span></div><div><span style="font-size:10pt">Marie Curie Fellow<br>Laboratoire de Physique des Solides<br>Bâtiment 510 - Rue André Rivière<br>91400 Orsay</span></div></td></tr></tbody></table><div><br></div><span name="x"></span><br></div><hr id="m_-8617842321689837311zwchr"><div style="color:#000;font-weight:normal;font-style:normal;text-decoration:none;font-family:Helvetica,Arial,sans-serif;font-size:12pt"><b>De: </b>"paresh rout" <<a href="mailto:paresh.rout88@gmail.com" target="_blank">paresh.rout88@gmail.com</a>><br><b>Para: </b>"PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br><b>Enviados: </b>Viernes, 21 de Octubre 2016 8:04:04<br><b>Asunto: </b>[Pw_forum] HSE functional problem<div><div class="h5"><br><div><br></div><div dir="ltr"><div>Dear QE users and developers,</div><div><br></div><div>I was doing a scf calculations for a metal-organic frame work system by using hybrid HSE functional. The calculation get stopped and exit after doing the first scf step. I used norm-conserving PBE pseudopotential for the calculation. I tried with qe-5.4.0 and qe-6.0 version but encounter the same problem. I use 16 nodes and each node has 16 proc . I also tried with GAU-PBE but faced the same problem as HSE again. I do not understand what could be the issue with the hybrid functional. I could not able to send my case.out file below as it exceeded the size limit. I have put some part of out put file below where the job stops. Any suggestions regarding the above issue would be highly appreciated. </div><div><br></div><div><div><br></div><div> the Fermi energy is 2.8699 ev</div><div><br></div><div>! total energy = -1465.57554964 Ry</div><div> Harris-Foulkes estimate = -1465.57571118 Ry</div><div> estimated scf accuracy < 0.00040618 Ry</div><div><br></div><div> total magnetization = -8.00 Bohr mag/cell</div><div> absolute magnetization = 12.10 Bohr mag/cell</div><div><br></div><div> convergence has been achieved in 12 iterations</div><div>APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)</div></div><div><br></div><div><div class="m_-8617842321689837311gmail_signature"><div dir="ltr">Paresh Chandra Rout<div>Research Scholar</div><div>Indian Institute of Science Education and Research Bhopal</div><div>India </div></div></div></div></div><br></div></div>______________________________<wbr>_________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a></div><div><br></div></div></div><br>______________________________<wbr>_________________<br>
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