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

[giuseppe.mattioli at mlib.ism.cnr.it]

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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