[CP2K:5627] Pseudopotentials and DFT functionals

mpol polynsk... at gmail.com
Thu Sep 4 12:52:40 CEST 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140904/ddb2a18a/attachment.html>


More information about the CP2K-user mailing list