[CP2K-user] [CP2K:21020] UZH vs non-UZH basis sets, SCF convergence

[Martin Konôpka]

Dear CPMD experts,

Recently I started to use the UZH-labeled basis sets and pseudopotentials 
in some of my calculations. In case of a single oxygen atom I found very 
difficult to achieve SCF convergence compared to the non-UZH basis set and 
PP. I guess that the basis set is the source of my difficulties rather then 
the PP. I was doing the singlet-state calculation (which is not the ground 
state but that should not matter). I attach my input and output files (see 
especially cp2k.out_UZH) and would be grateful for any advice or 
notification if I am doing something wrong.  Are there some general 
recommendations regarding the use of the UZH-labeled basis sets and PPs?

Best regards
Martin Konôpka.

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