Pseudopotentials and DFT functionals
mpol
polynsk... at gmail.com
Thu Sep 4 06:16:55 UTC 2014
Dear CP2k developers and users,
1. Can one use GTH-PBE pseudopotentials with other functionals, e.g.
meta-GGA or hybrid functionals? Can it cause a problem, and, if so, what
kind of problem may be caused?
2. Can one use ATOMIC code to optimize NLCC pseudopotentials? As I've
noticed, NLCC pseudopotentials are optimized for PBE only. Can we use them
with other DFT functionals?
Best regards,
MP
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