<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">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_signature" data-smartmail="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</sp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