[CP2K-user] Safe to use a mixture of optimized basis sets?

Caleb caleb... at gmail.com
Fri Dec 14 19:10:13 CET 2018


I'm working on a mixed system, ideally with the PBE functional.  There 
exists GTH pseudopotentials and matching basis sets for all of my elements 
except gallium in the provided data folder.  The closest I can find is the 
GTH-MOLOPT-SR basis set for Ga.  I have looked at the options for 
generating the basis set, but I don't have the time frame to do so 
properly.  My question is, keeping the same zeta size and using the PBE 
optimized PPs, are there any known issues if I combine the GTH-PBE basis 
sets with the GTH-MOLOPT-SR basis set in the same system?

Thank you.
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