[CP2K-user] [CP2K:16324] Convergence problems on a B3LYP geometry optimisation of an heme group

[salome.ll...@gmail.com]

Dear all, 

I am running a geometry optimisation of a heme group bound to different 
ligands and the calculation runs just fine but it fails to converge. I get 
as close as 2 convergence check accomplished, but I have restarted the 
calculation 4 times already and it doesn't seem to improve anything. 

Could you help me sort this out? 

Thank you very much in advance, 


Salomé

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