[CP2K-user] [CP2K:21075] The calculation of Al2O3 with PBE0 functional can't converge.
'Junyu' via cp2k
cp2k at googlegroups.com
Sun Jan 26 06:42:17 UTC 2025
Hello,
I am trying to calculate the orbit information of Al2O3 with
PBE0 functional. Unfortunately, the calculation never converges. But when
similar operations are applied to MgO and SiO2, the calculations converge
easily.
What should I do to make the Al2O3 calculation converge with
PBE0 functional?
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