<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<div class="moz-cite-prefix">If the crash is due to not enough RAM, maybe it will show up similar to the exhaustion of RAM crash with nlvdw [1] if that is the case by checking for example with: grep hf /var/log/syslog<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">[1] <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-February/030339.html" id="LPlnk282384">
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-February/030339.html</a><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 5/15/2021 12:56 AM, Tran, Fabien wrote:<br>
</div>
<blockquote type="cite" cite="mid:1621061780952.17771@tuwien.ac.at">
<p>Since your system is quite big, maybe the calculation crashed because of not enough RAM (<span style="background-color:rgb(255, 255, 255)">hybrid calculations </span><span style="background-color:rgb(255, 255, 255)">require</span><span style="background-color:rgb(255, 255, 255)"> more
RAM than GGA).</span><br>
</p>
<p>Questions: Have you tried to run you calculations several times? How many cores/nodes are you using? Which kind of parallelization did you use (MPI or k-point)?<br>
</p>
<p><br>
</p>
<p>Not related to the crash: for the convergence criteria, use something like at least "-ec 0.001 -cc 0.001" to have reasonably converged SCF iterations.<br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr tabindex="-1" style="display:inline-block;width:98%">
<div dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Yifan Ding <yfding0375@foxmail.com><br>
<b>Sent:</b> Saturday, May 15, 2021 8:00 AM<br>
<b>To:</b> wien<br>
<b>Subject:</b> [Wien] How to select the appropriate nband in hybrid functionals calculations</font>
<div> </div>
</div>
<div>
<div>Dear Prof. Fabien，</div>
<div><br>
</div>
<div>Thank you very much for reading and helping to solve my question.</div>
<div><br>
</div>
<div>
<div>I opened the file output.log, and there was only one line in it:</div>
<div><br>
</div>
<div><i>> stop error</i></div>
<div><br>
</div>
<div>
<div>I found the output.log file for a previous successful example of hybrid functional computation, which shows the following:</div>
<div><br>
</div>
<div><i>ec cc and fc_conv 0 1 1</i></div>
<div><i>in cycle 2 ETEST: .9176672200000000 CTEST: .0349624</i></div>
<div><i>ec cc and fc_conv 0 1 1</i></div>
<div><i>in cycle 3 ETEST: .5190131650000000 CTEST: .0400105</i></div>
<div><i>ec cc and fc_conv 1 1 1</i></div>
<div><i><br>
</i></div>
<div><i>> stop</i></div>
</div>
</div>
</div>
</div>
</blockquote>
<br>
</div>
</body>
</html>