<div dir="ltr"><div dir="ltr"></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Mar 2, 2019 at 11:33 PM Ye Luo <<a href="mailto:xw111luoye@gmail.com">xw111luoye@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Did you really want to use the same PP for both Fe and Cr?<br></div><div dir="ltr">ATOMIC_SPECIES<br><span style="color:rgb(255,0,0)"><span style="background-color:rgb(255,255,255)">Fe 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF<br>Cr 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF</span></span></div></div></blockquote><div><br></div><div>It is a trick when you want to simulate an spin polarized system. I have two Iron species with different spin. I just change the label with Cr in order to visualise different colors. :D</div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><br>Cu 63.546 Cu.pbe-spn-kjpaw_psl.1.0.0.UPF<br>O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF</div><div dir="ltr"></div><div><br></div><div>Ye<br clear="all"></div><div dir="ltr"><div><div dir="ltr" class="gmail-m_-9163972826050513182gmail_signature"><div dir="ltr"><div><div dir="ltr">===================<br>
Ye Luo, Ph.D.<br>Computational Science Division & Leadership Computing Facility<br>
Argonne National Laboratory</div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">IORI, Federico <<a href="mailto:federico.iori@airliquide.com" target="_blank">federico.iori@airliquide.com</a>> 于2019年3月2日周六 上午1:44写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi everybody.<div>I am working with QE 6.3 and from today also testing QE 6.4 on a CuFeO2 supercell (4x4x1, large system)</div><div>Recently (since some weeks) I found randomly but very often this error poping up after the 1st - 2nd scf iterations after the initialization of the wfc.</div><div><br></div><div><font face="monospace, monospace">forrtl: severe (71): integer divide by zero<br>Image PC Routine Line Source<br>pw.x 0000000000CFE59E Unknown Unknown Unknown<br>libpthread-2.22.s 00007FFFEFCA5C10 Unknown Unknown Unknown<br>libmkl_scalapack_ 00007FFFF790512D pzhbrdb_ Unknown Unknown<br>libmkl_scalapack_ 00007FFFF781765C pzherdb_ Unknown Unknown<br>libmkl_scalapack_ 00007FFFF77842B9 mkl_pzheevd0_ Unknown Unknown<br>libmkl_scalapack_ 00007FFFF7782984 mkl_pzheevdm_ Unknown Unknown<br>libmkl_scalapack_ 00007FFFF778191C pzheevd_ Unknown Unknown<br>pw.x 0000000000B8E667 zhpev_module_mp_p 1566 zhpev_drv.f90<br>pw.x 0000000000B59CD3 pcdiaghg_ 339 cdiaghg.f90<br>pw.x 0000000000A8B37A pcegterg_ 957 cegterg.f90<br>pw.x 0000000000659331 diag_bands_ 497 c_bands.f90<br>pw.x 00000000006569FB c_bands_ 101 c_bands.f90<br>pw.x 000000000040CAF1 electrons_scf_ 566 electrons.f90<br>pw.x 0000000000409C04 electrons_ 152 electrons.f90<br>pw.x 00000000005765BA run_pwscf_ 133 run_pwscf.f90<br>pw.x 00000000004077B5 MAIN__ 98 pwscf.f90<br>pw.x 000000000040761E Unknown Unknown Unknown<br><a href="http://libc-2.22.so/" target="_blank">libc-2.22.so</a> 00007FFFEF613725 __libc_start_main Unknown Unknown<br>pw.x 0000000000407529 Unknown Unknown Unknown </font><br></div><div><br></div><div>Both QE versions are compiled with INTEL 2018 on a Xeon Gold 6128 based cluster linking MKL libraries</div><div>The error is reproduced on all the different nodes of the cluster.</div><div><br></div><div>I check that the zhpev_drv.f90 routine, where the error seems to come from, is in the<font face="monospace, monospace"> LAXlib</font> part, but I don't have still any idea about the why and the how.</div><div>I am not convinced it is related to memory problem.</div><div><br></div><div>Is there anyone who can give me some hints?</div><div><br></div><div>In attachment the <a href="http://pw.in" target="_blank">pw.in</a> and pw.out for sake of completeness.</div><div><br></div><div>Thanks so much.</div><div>Federico</div><div><div><br></div>-- <br><div dir="ltr" class="gmail-m_-9163972826050513182gmail-m_3139326334458985290gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="background-color:transparent;font-family:Arial;font-size:10pt;font-weight:700;white-space:pre-wrap">Federico IORI</span><br></div><div><span><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:10pt;font-family:Arial;background-color:transparent;font-style:italic;vertical-align:baseline;white-space:pre-wrap">Computational material scientist</span></p><p style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="background-color:transparent;color:rgb(61,133,198);font-family:Arial;font-size:11pt;font-style:italic;font-weight:700;white-space:pre-wrap">Paris-Saclay Research Center</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap"><a href="https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:12.8px;white-space:normal" target="_blank">1 chemin de la Porte des Loges</a><br style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal"><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">Les Loges en Josas – 78354 Jouy en Josas cedex</span><br style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal"><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">Mail</span><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">: <a href="mailto:federico.iori@airliquide.com" target="_blank">federico.iori@airliquide.com</a></span><br></span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap">Phone: +33 7 621 605 15</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap"><img src="https://lh5.googleusercontent.com/jWge08q7BtEKOlxuBF_cj804ywzhJmkjw9rEb5dBZLKyUL_HQkVwhcwNi9vtzVTj-EiY-wQhE18VPSACNFaAFCAWvxp6bEwkTDR6-IjGBqp-Y3Afzx-OxN8OHxXYPLS0Dz9tP8fr" style="border: medium none;" width="165" height="40"></span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><br></p></span></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="background-color:transparent;font-family:Arial;font-size:10pt;font-weight:700;white-space:pre-wrap">Federico IORI</span><br></div><div><span><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:10pt;font-family:Arial;background-color:transparent;font-style:italic;vertical-align:baseline;white-space:pre-wrap">Computational material scientist</span></p><p style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="background-color:transparent;color:rgb(61,133,198);font-family:Arial;font-size:11pt;font-style:italic;font-weight:700;white-space:pre-wrap">Paris-Saclay Research Center</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap"><a href="https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:12.8px;white-space:normal" target="_blank">1 chemin de la Porte des Loges</a><br style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal"><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">Les Loges en Josas – 78354 Jouy en Josas cedex</span><br style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal"><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">Mail</span><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">: <a href="mailto:federico.iori@airliquide.com" target="_blank">federico.iori@airliquide.com</a></span><br></span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap">Phone: +33 7 621 605 15</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap"><img src="https://lh5.googleusercontent.com/jWge08q7BtEKOlxuBF_cj804ywzhJmkjw9rEb5dBZLKyUL_HQkVwhcwNi9vtzVTj-EiY-wQhE18VPSACNFaAFCAWvxp6bEwkTDR6-IjGBqp-Y3Afzx-OxN8OHxXYPLS0Dz9tP8fr" width="165" height="40" style="border: none;"></span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><br></p></span></div></div></div></div></div></div></div></div></div></div></div></div></div></div>