B3LYP bulk relaxation exits at first SCF
cjohns... at qub.ac.uk
Wed Nov 30 12:03:11 CET 2016
I suspect that this is an issue of memory.
In my experience, when the output stops at this point, it is because the
scheduler on the cluster has killed the process for exceeding the available
Perhaps you could test a smaller system?
Also, could you describe the hardware you are running on?
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