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<p>Since your system is quite big, maybe the calculation crashed because of not enough RAM (<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">hybrid calculations </span><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">require</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);"> more
RAM than GGA).</span><br>
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<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>
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<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>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><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>
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<div>Dear Prof. Fabien，</div>
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<div>Thank you very much for reading and helping to solve my question.</div>
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<div>I opened the file output.log, and there was only one line in it:</div>
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<div><i>> stop error</i></div>
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<div>I found the output.log file for a previous successful example of hybrid functional computation, which shows the following:</div>
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<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>
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<div><i>> stop</i></div>
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