<html><body><div style="font-family: arial,helvetica,sans-serif; font-size: 12pt; color: #000000"><div>are you sure about a ecutwfc =140 Ry?<br></div><div><br></div><div>Since you didn't put neither the atomic species neither the pseudopotentials you use it is difficult to say.<br></div><div><br></div><div>What about if you do the non magnetic configuration without doubling the cell thou and with the same parameters? does it work or not?<br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><span name="x"></span><table class="mceItemTable" xmlns="urn:zimbraAccount"><tbody><tr><td><img alt="Université Paris-Sud" src="https://zimbra.u-psud.fr/public/z_logo_signature.png" style="border: 0pt none;width:120px;height:107px;background:url(data:image/png;base64,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" data-mce-src="https://zimbra.u-psud.fr/public/z_logo_signature.png" data-mce-style="border: 0pt none; width: 120px; height: 107px; background: url(data:image/png;"></td><td valign="top"><div><span style="font-size: 10pt" data-mce-style="font-size: 10pt;"><b>Federico IORI</b></span></div><div><span style="font-size: 10pt" data-mce-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="zwchr"><div style="color:#000;font-weight:normal;font-style:normal;text-decoration:none;font-family:Helvetica,Arial,sans-serif;font-size:12pt;" data-mce-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" <paresh.rout88@gmail.com><br><b>Para: </b>"PWSCF Forum" <pw_forum@pwscf.org><br><b>Enviados: </b>Viernes, 21 de Octubre 2016 9:37:42<br><b>Asunto: </b>Re: [Pw_forum] HSE functional problem<br><div><br></div><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"><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" data-mce-href="mailto:federico.iori@u-psud.fr">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" data-mce-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" data-mce-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" data-mce-href="https://www.mail-archive.com/pw_forum@pwscf.org/msg26118.html">https://www.mail-archive.com/pw_forum@pwscf.org/msg26118.html</a><br data-mce-bogus="1"></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" data-mce-href="http://qe-forge.org/pipermail/pw_forum/2014-April/103824.html">http://qe-forge.org/pipermail/pw_forum/2014-April/103824.html</a><br data-mce-bogus="1"></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><div><br></div>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></span><table class="m_-8617842321689837311mceItemTable mceItemTable"><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" data-mce-style="font-size: 10pt;"><b>Federico IORI</b></span></div><div><span style="font-size:10pt" data-mce-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></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" data-mce-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" data-mce-href="mailto:paresh.rout88@gmail.com">paresh.rout88@gmail.com</a>><br><b>Para: </b>"PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank" data-mce-href="mailto:pw_forum@pwscf.org">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>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank" data-mce-href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank" data-mce-href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a><br data-mce-bogus="1"></div><div><br></div></div></div><br>_______________________________________________<br> Pw_forum mailing list<br> <a href="mailto:Pw_forum@pwscf.org" target="_blank" data-mce-href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank" data-mce-href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br></div><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum</div><div><br></div></div></body></html>