[CP2K-user] [CP2K:21304] The calculation of trigonal Al2O3 with PBE0 functional can't converge

[Jürg Hutter]

Hi

the only point I see is the EPS_SCHWARZ value. Try with a smaller value like 10^-8.
You should also run test with only a few iterations. If SCF behaves like in your case
it is clear there will be no convergence after 2-3 steps.

You should delete the EPS_PGF_ORB line.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rocker Lloyd <rockerlloyd436 at gmail.com>
Sent: Monday, March 24, 2025 11:12 AM
To: cp2k
Subject: [CP2K:21302] The calculation of trigonal Al2O3 with PBE0 functional can't converge

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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