[CP2K-user] [CP2K:20031] Hybrid functional SCF convergence for metallic-molecular system

[Vladislav Sláma]

Dear CP2K users,

I would like to ask you for a help with SCF convergence for the hybrid 
functionals. I’m trying to compute molecular orbitals of quite big 
molecules adsorbed on the gold surface. As a first step I performed the PBE 
optimization of the electron density (SCF convergence without any problem). 
Then I do the subsequent PBE0 SCF optimization starting from the PBE one.

However, I have a problem with the PBE0 SCF optimization, where the 
convergence is not obtained even after many (>200) iterations. I’ve tried 
changing the mixing parameters, however without any success. I’m including 
some of the input and output files of the first part of the SCF (I’ve 
extended the calculation further but without any success). Could you please 
suggest me how to better set the SCF to obtain the converged density for my 
system? Or could be the convergence problems be caused by the metallic 
system?

The initial structure was obtained by optimizing bulk gold, then adding the 
molecule on top and optimizing the system with gold atoms fixed to get the 
optimal orientation of the molecule on the gold surface (all with PBE 
functional). I’ve tried to perform the calculation for the two separate 
systems and for the molecule PBE0 converges well. On the other hand for the 
gold only, the PBE0 convergence is not achieved, but the energy 
fluctuations are already quite small (image included).

I’ve included my input and output files for the PBE0 SCF optimization.


I’ll be grateful for any advice. Best wishes,

Vladislav
[image: Au_SCF_energy.png][image: Au_with_molecule_SCF_energy.png]

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