[CP2K-user] [CP2K:18292] Severe convergence issues with heme

['Lukas Krieger' via cp2k]

Dear CP2K users,
I am running CP2K calculations for the heme group and I am completely 
destroyed as calculations that worked months ago now give the error " KS 
energy is an abnormal value (NaN/Inf).". I have used EXACTLY the same input 
file as before so I don't have any clue how to debug! I'll submit input, 
structure and output. 
For other structures I get an error for the Poisson solver that leads to 
diverging energy.

Thanks in advance,

Lukas

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