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Dear Admin and Vasp users,

I found the following line in the latest vasp manual (pg.no. 142).

The default values for damping function parameters are available for the following functionals: PBE (GGA=PE), RPBE(GGA=RE), revPBE (GGA=RP), and PBEsol (GGA=PS).

However, I digged into the source code and found in 'xclib_grad.F' (line 604) that
'GGA=RP' (LEXCH = 9) refers to RPBE by Hammer et al. and not revPBE by Zhang and Yang.

Where can i find the table that connects these GGA tags with LEXCH numbers. Is there a fool proof scheme to set this correctly in VASP?
Is there a typing mistake in VASP manual?

A suggestion: Maybe adding a citation reference of the functional to the OUTCAR file will solve a lot of these confusions.

Any help is very much appreciated.

Hi suresh0807,



I think the following thread has answers to your questions:

http://cms.mpi.univie.ac.at/vasp-forum/ ... +PBE#p3232


In particular, GGA=RP is the implementation of the revision of Hammer et al.


Mostafa

Hi Mostafa,

Thanks for your reply.
I have already been through the link you have posted.
I have also cross checked that GGA=RP is indeed pointing to the RPBE functional by Hammer et al.

However, that line in the manual is a bit misleading to newbies.

Thanks again,
Suresh