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Where to find LDA and hybrid pseudopotentials
Posted: Thu Mar 26, 2020 4:26 am
by erichmond
Somewhere in the ABINIT web-pages I read that one should not use Psps_for_tests pseudopotentials for production runs. With this in mind, I have been using the GGA pseuidopotentials in the ONCVPSP file set for my production runs to calculate the high precision work function of transition metals; but I would like to try a LDA or hybrid pseudopotential in my calculations. Where can I find these LDA and hybrid pseudopotentials?
Re: Where to find LDA and hybrid pseudopotentials
Posted: Mon Mar 30, 2020 8:51 am
by ebousquet
Dear Eric,
You can use the pseudos from pseudodojo projetc:
http://www.pseudo-dojo.org/
Or from the JTH table if using PAW:
https://www.abinit.org/downloads/PAW2
There is no Hybrid pseudopotentials at this stage, others can correct me if there are some alpha/beta available.
Best wishes,
Eric
Re: Where to find LDA and hybrid pseudopotentials
Posted: Fri Apr 10, 2020 9:40 pm
by erichmond
Eric,
Thank you for your reply, but I have another question about the JTH-1.1 pseudopotential files. There are 3 folders within this folder - ATOMIUCDATA, ATOMICDATA-SP, and InputFiles. Would you please explain the difference between the pseudopotential files in these 3 folders.
About hybrid pseudopotentials, ixc = -402, -406, -427, -428 are listed as different hybrid XC. Are these still under development or are they usable now.
Eliezer
Re: Where to find LDA and hybrid pseudopotentials
Posted: Wed Apr 15, 2020 6:29 pm
by ebousquet
Dear Eric,
The folder ATOMIUCDATA contains all the pseudo files you can use. The folder ATOMICDATA-SP contains some elements with more semi-core states included in the valence, it is up to you test if you need them or not. The input folder contains all the input file for the generator, in case you want to change the pseudos yourself.
Regarding the Hybrid functional, I don't know, in the release note of the recent beta v9.0 there is no updtate on that:
https://docs.abinit.org/about/release-notes/
Lets see if somebody else can say something?
Best wishes,
Eric
Re: Where to find LDA and hybrid pseudopotentials
Posted: Sun Apr 19, 2020 11:00 am
by erichmond
Thank you Eric.
Re: Where to find LDA and hybrid pseudopotentials
Posted: Mon Apr 20, 2020 7:55 am
by ebousquet
Dear Eric,
Sounds like the options -406, -456, -427 et -428 are working but not yet very optimized...
Best wishes,
Eric
Re: Where to find LDA and hybrid pseudopotentials
Posted: Wed May 20, 2020 6:02 am
by erichmond
Eric,
What do you mean by "not very optimized".
Eliezer
Re: Where to find LDA and hybrid pseudopotentials
Posted: Sun May 24, 2020 7:04 pm
by ebousquet
erichmond wrote: ↑Wed May 20, 2020 6:02 am
What do you mean by "not very optimized".
Might be more SCF or memory demanding...
Eric
Re: Where to find LDA and hybrid pseudopotentials
Posted: Wed May 27, 2020 6:15 am
by erichmond
Eric,
Thanks for the information and explanations.
Eliezer