[CP2K-user] [CP2K:19733] Ground state convergance issues

[Ava Rajh]

Hi all,

I am trying to compare some ground state XAS and TDDFT XAS for a few 
systems and it was going great on other systems until I started on a 
relatively simple graphite cell. 
I performed cell optimization and used the resulting structure of 64 C 
atoms for XAS calculation but i am having issues with ground state 
calculation of a system which would be compatible with further TDDFT,. SCF 
does not seem to converge and either diverges wildly or oscillates around 
0. 

I have included a sample input file, I have tried also with the DIIS OT, 
denationalization, and with a PBE functional but the issue persist. I am 
hoping someone might have an idea if I missed something obvious. It seems 
that the problem might be in the HF part, as the convergence is slightly 
better if I change the HF fraction, but it ultimately always diverges. 

I would be grateful f anyone has any comments on the issue I am facing and 
I apologize if I missed something obvious. 
kind regards, Ava

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