<div dir="ltr"><div>Please see this: <a href="https://gitlab.com/QEF/q-e/issues/124">https://gitlab.com/QEF/q-e/issues/124</a></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jun 28, 2019 at 4:58 PM IORI, Federico <<a href="mailto:federico.iori@airliquide.com">federico.iori@airliquide.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">Good morning.<br><br>After some weeks of "problem-free calculations" I register the occurrence of the already mentioned <br><br> <font face="courier new, monospace">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cdiaghg (421):<br> problems computing cholesky<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> stopping ...</font><br><br>for different kind of systems and pseudopotential used.<br><br>For a test case of bulk silicon with 64 atoms supercell runned with <br><br>Si.pbesol-nl-kjpaw_psl.1.0.0.UPF -- PS library pseudo from QE website<br>Si.upf -- ONCVPSP SR 0.4 downloaded from Pseudo dojo<br>(I tried also the USPP from the PS library and I got the same problem)<br><br>I get the cdiaghg error when running a NSCF calculation on top of a well done SCF run in order to produce the density of states.<br>The code crashes randomly or at the beginning or during the diagonalization for the different kpts.<br><br>I am using QE 6.4.1 compiled with MKL and Elpa_2016_11_001_pre compiled with intel 2018.3.222<br>I am quite puzzled because I didn't get it until now. Btw nothing has changed on my local cluster nor in the library and code installations.<br><br>After checking in the QE forum I cannot see anything so weird in my input file.<br>Does someone have a clue about? <br><br>Thanks in advance<div>federico iori<br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail-m_-8683285637340402688gmail_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><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 Innovation Campus</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></div></div>
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<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"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>