[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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