[QE-users] Help Figuring Out Why HSE06 Calculation is Freezing

[Derek Heidenfelder]

Hello,
I have been trying to perform an HSE06 Hybrid Functional SCF calculation on
the material AlMgB14 to determine the band gap energy. I have been using
Quantum Espresso version 7.3 on a High Performance Computing Cluster.

Initially, the calculation was running into Out Of Memory problems, which
wasn't surprising since the unit cell I am using is very large containing
64 atoms and 272 bands. I increased the memory to 650 Gigabytes over 32
processors on 2 nodes. That seemed to fix the problem, at least the
calculation wasn't crashing anymore. But now the calculation simply stalls
after the initial SCF convergence (which takes about 10-30 minutes) when it
reaches the "ACE projected onto   272 (nbndproj) and applied to   272
(nbnd) bands" line. I have tried giving the calculation more time to see if
it was just taking a while but the same thing happened. The calculation has
never crashed or posted an error log, it has only been terminated by the
time limit.

I was hoping to get help if anyone has any ideas what the issue might be.
I'm not the most experienced with Quantum Espresso as I only started
learning it two months ago. I will attach my input file, output log
(terminated by the time limit), and an older OOM crash log.

Please let me know if any more information would be helpful and I
appreciate any input.
Thank you.
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