Dear Derek
In my experience, I can strongly recommend that you use norm conserving
pseudopotentials (e.g., ONCVPPs) to perform EXX calculations instead of
PAW or US, as they are much more stable and generally converge at a
lower ecutrho (ecutrho=4*ecutwfc by default in case of NC). Moreover,
you can significantly reduce computational resources by using a sensible
value of ecutfock, significantly lower than the default ecutfock=ecutrho
value, with no significant differences in results with respect to the
default value. Make tests with unit cells to find best ecutfock values;
as a rule of thumb ecutfock=1.5*ecutwfc is a safe choice for most
systems.
HTH
Giuseppe
Il 2026-07-01 19:01 Derek Heidenfelder via users ha scritto:
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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worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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