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

[Paolo Giannozzi]

Your calculation will take approximately forever, because

1. calculations with hybrid functionals are much more expensive than
plain DFT ones, and
2. ultrasoft/PAW with hybrid functionals are very inefficient

You should start with norm-conserving pseudopotentials and a smaller 
k-point grid in order to figure out how much time you will need

Paolo

On 7/1/2026 7:01 PM, Derek Heidenfelder via users wrote:
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216