[CP2K:5627] Pseudopotentials and DFT functionals

mpol polynsk... at gmail.com
Thu Sep 4 10:52:40 UTC 2014


>
>
> 1) you can. However, I would only do it for "similar" functionals. 
>    The only problem you can run into, is a reduction of accuracy. 
>
>
Does this also correspond to NLCC pseudopotentials? Can we use NLCC-PBE 
pseudopotentials for computations with e.g. TPSS or PBE0 functionals?

Best regards,
MP
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