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 <img alt="Au_SCF_energy.png" width="566px" height="415px" src="cid:50ea520c-a996-4293-a5b9-ce03222b28f5" /><img alt="Au_with_molecule_SCF_energy.png" width="566px" height="414px" src="cid:1b41ba19-3807-438e-a75c-e6a3453bade6" /> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/71d87a1e-18f7-4f16-a5c8-552d483c79b3n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/71d87a1e-18f7-4f16-a5c8-552d483c79b3n%40googlegroups.com</a>.