ABINIT Discussion Forums

Dear abiniters,
I am using abinit 7.2.2. So, Can I mix the different PAW atomic data from GPAW code together?
For example, for Si and O atoms there are O.PBE (O.RPBE, O.revPBE, O.GLLBSC, and O.dzp.basis) and Si.PBE (Si.RPBE, Si.revPBE, Si.GLLBSC, and Si.dzp.basis) data. By the way, O.dzp.basis and Si.dzp.basis does not work in 7.2.2.
So, Can I use Si.PBE and O.RPBE (or O.revPBE, O.GLLBSC, and O.dzp.basis) together, etc. in different variations?

Hi,
In the sense that abinit won't crash, you can mix atomic data sets with different XC functionals. However, this isn't regarded as a very good idea in general because you won't have a consistent calculation that uses the same XC for all parts of the calculation. I personally would recommend against doing it. Among other things, when you write up the work for publication the referees will probably take a very dim view of doing this, as it gives the appearance that you are choosing parts of the calculation to match an expected outcome rather than for a well-motivated physical reason.

Hi Josef,
Thanks very much for you reply...

Andrey.

Hi, I want to know the GLLBSC can be used in abinit successfully? How to do for that? Thanks a lot!


Best regards,

Jinling

The richest source for XC's in abinit is libxc, which can be compiled in when abinit is built. You need to see if the xc you want exists (yet) in libxc, compile in the proper version to abinit, and also build your pseudopotentials or PAW data sets with libxc and the xc functional you want.

Just to clear up some issues that I had. I believe I found some of the answers I was looking for.

บาคาร่า