[CP2K-user] [CP2K:21302] The calculation of trigonal Al2O3 with PBE0 functional can't converge

[Rocker Lloyd]

Hello,

I am trying to calculate the excited state of trigonal Al2O3 with 
PBE0 functional, while using a PBE converged wavefunction as the initial 
guess for the PBE0 calculation. Unfortunately, the calculation never 
converges. But when similar operations are applied to cubic Al2O3, the 
calculations converge easily.

Why does this happen? What should I do to make the trigonal Al2O3 
calculation converge with PBE0 functional?

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