Can I mix different PAW atomic data from GPAW code

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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andreichibisov
Posts: 17
Joined: Thu Jan 21, 2010 2:03 am

Can I mix different PAW atomic data from GPAW code

Post by andreichibisov » Fri Jun 07, 2013 12:20 pm

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?

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: Can I mix different PAW atomic data from GPAW code

Post by jzwanzig » Sat Jun 08, 2013 9:54 pm

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.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

andreichibisov
Posts: 17
Joined: Thu Jan 21, 2010 2:03 am

Re: Can I mix different PAW atomic data from GPAW code

Post by andreichibisov » Sun Jun 09, 2013 5:31 am

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

Andrey.

jinling
Posts: 2
Joined: Mon Jul 03, 2017 12:36 pm

Re: Can I mix different PAW atomic data from GPAW code

Post by jinling » Mon Jul 03, 2017 12:41 pm

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


Best regards,

Jinling

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: Can I mix different PAW atomic data from GPAW code

Post by jzwanzig » Tue Jul 04, 2017 3:21 pm

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.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

harada57
Posts: 4
Joined: Wed Aug 09, 2017 6:24 am

Re: Can I mix different PAW atomic data from GPAW code

Post by harada57 » Wed Aug 09, 2017 10:33 am

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

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