[gpaw-users] Trouble converging simple molecule with BEEF-vdW

[Georg Kastlunger]

Dear GPAW community,

I am currently having some trouble converging a calculation of a simple 
molecule (4-mercaptobenzoic acid) applying the BEEF-vdW XC-functional.

Relaxing the same structure with RPBE did not create any problems 
before. Also, when adsorbing the molecule to a metal slab the 
calculation converges like a charm.

I have attached the structure and a minimal script. As you can see, I 
have already played around with some parameters for improving 
convergence. Unfortunately, nothing helped.

Did anyone experience the same issue before and knows about some tricks 
to converge this system?


Thank you in advance,

Georg

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