[CP2K-user] [CP2K:18111] Poisson solver issue for spin-unrestricted calculation of heme

['Lukas Krieger' via cp2k]

Hi all, 
my name is Lukas and I get severe problems while simulating a heme molecule 
without a ligand and with Fe^2+ in a quintet state. I always get the 
warning that the charge density does not vanish at the edges of the box. 
Increasing the box to 35 Angström has no effect what is surprising as the 
spin-restricted calculation for the singlet Fe^2+-heme runs even with a 20 
A box! I'll also submit my inp and out files. I stopped the energy 
calculation after a couple of steps as the values are completly out of 
range. I'll also submit a spin-restricted calculation (Bound_state_3) to 
compare.

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