[CP2K-user] [CP2K:17198] Transition metal oxide SCF Convergence

['Börries von Seggern' via cp2k]

Dear Cp2k Forum,
For a while now, I have been trying to calculate XAS Spectra of transition 
metal oxides using the LR-TDDFT method. Unfortunately, I wasn`t able to 
make the preceeding Hybrid-DFT  SCF calculation converge for open-shell 
systems (CuO, CoO, NiO), while other closed shell systems (MgO, ZnO) show 
rapid convergence quite easily. So far, I've tried using the OT methods, 
which do seem to converge until reaching a sort of plateau, where the 
energy starts increasing in miniscule amounts. Further, Iǜe been trying to 
use diaganolization, however these calculations seem to oscillate even when 
including very little amounts (1e-2) of the new density.
Concerning the OT methods, I ve tried both DIIS and CG (with 2pnt and 3pnt 
linesearch), however, all calculations show the same behaviour.
Could anyone please help me with these calculations?

Best regards,

Börries

PS: Please find an example input, output and structure files attached, I am 
using cp2k - 8.2. As even this calculation using the CG optimizer with 
linesearch 3pnt reached the plateau and was very expensive, I unfortunately 
cancelled the calculation. (But could restart it if necessary) 

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