[CP2K-user] [CP2K:21021] Re: UZH vs non-UZH basis sets, SCF convergence

[Martin Konôpka]

PS Dear CP2K experts, sorry for the inappropriately addressing you. I am 
still using also the CPMD package so I did the mistake.

Dátum: streda 8. januára 2025, čas: 13:25:24 UTC+1, odosielateľ: 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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