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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worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
