B3LYP functional

Message

kambiz · #1 Post by **kambiz** » Fri Jun 17, 2011 9:04 am

Hi dear all,

Is there a manual for B3LYP functional in VASP 5.2?

Should we use any special pseudopotentials for hybrid functional calculations? Or can I use PBE POTCAR files?

Thanks

Kambiz

Mahlaga · #2 Post by **Mahlaga** » Fri Jun 17, 2011 6:09 pm

There is no clear procedure for B3LYP calculation in the manual. The has been some discussion in this forum at this link http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.6205
Hope it helps a bit.

Mahlaga · #3 Post by **Mahlaga** » Fri Jun 17, 2011 6:13 pm

Check this topic as well http://cms.mpi.univie.ac.at/vasp-forum/ ... ?4.6633.10

kambiz · #4 Post by **kambiz** » Sat Jun 18, 2011 1:39 pm

Thanks for your answer.

Even doing single point energy calculation (NSW = 0) is time consuming.

Cheers