?Since your system is quite big, maybe the calculation crashed because of not enough RAM (hybrid calculations require more RAM than GGA).
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)? 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. ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Yifan Ding <yfding0...@foxmail.com> Sent: Saturday, May 15, 2021 8:00 AM To: wien Subject: [Wien] How to select the appropriate nband in hybrid functionals calculations Dear Prof. Fabien, Thank you very much for reading and helping to solve my question. I opened the file output.log, and there was only one line in it: > stop error I found the output.log file for a previous successful example of hybrid functional computation, which shows the following: ec cc and fc_conv 0 1 1 in cycle 2 ETEST: .9176672200000000 CTEST: .0349624 ec cc and fc_conv 0 1 1 in cycle 3 ETEST: .5190131650000000 CTEST: .0400105 ec cc and fc_conv 1 1 1 > stop
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