As most people know, rare earths are quite difficult case for DFT calculations. And correct treatment of d- and -f bands is very important for fair agreement with experiments. Thus CORRECT pseudopotentials together with U-J values for d- and f- bands are of great importance. Hybrid XC-functionals are often not an option, as they require 1000-10000 times longer calculations.
New library generated by using ab-initio calculations for rare-earths nitrides by Wien2k (YS-PBE0 XC hybrid functional) for generation of pseudopotentials and further tuning U-J values.
(See article http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf).
As I tried to test these pseudopotentials, jdftx rev1200 exited with error
"PAW datasets are not yet supported". Seems that these pseudopotentials are planar augmented wave, which means they include some "orbitals" with spherical harmonics:(
But can these pseudopotentials still be useful for JDFTx? Is it possible to convert them into "planar" ones?
Cheers, Igor.
Last edit: Ximik 2015-11-23
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Thanks for bringing this to our attention. At the moment, they only have PAW datasetes that JDFTx does not yet support.
In principle, you could use the pseudization parameters they generated to create ultrasoft pseudopotentials that are quite close in accuracy, but this would require some effort and familiarity with the pseudopotential generator.
Best,
Shankar
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear Shankar,
thank you very much for the explanation. Despite some experience with JDFTx, I don't have enough qualification for generating pseudopotentials:( There are too much things I need to learn.
Cheers, Igor.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hello, dear Shankar and all the other developers and users of JDFTx.
Recently I have found new pseudopotential library for rare earths
http://www.vlab.msi.umn.edu/resources/repaw/index.shtml
As most people know, rare earths are quite difficult case for DFT calculations. And correct treatment of d- and -f bands is very important for fair agreement with experiments. Thus CORRECT pseudopotentials together with U-J values for d- and f- bands are of great importance. Hybrid XC-functionals are often not an option, as they require 1000-10000 times longer calculations.
New library generated by using ab-initio calculations for rare-earths nitrides by Wien2k (YS-PBE0 XC hybrid functional) for generation of pseudopotentials and further tuning U-J values.
(See article http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf).
As I tried to test these pseudopotentials, jdftx rev1200 exited with error
"PAW datasets are not yet supported". Seems that these pseudopotentials are planar augmented wave, which means they include some "orbitals" with spherical harmonics:(
But can these pseudopotentials still be useful for JDFTx? Is it possible to convert them into "planar" ones?
Cheers, Igor.
Last edit: Ximik 2015-11-23
HI Igor,
Thanks for bringing this to our attention. At the moment, they only have PAW datasetes that JDFTx does not yet support.
In principle, you could use the pseudization parameters they generated to create ultrasoft pseudopotentials that are quite close in accuracy, but this would require some effort and familiarity with the pseudopotential generator.
Best,
Shankar
Dear Shankar,
thank you very much for the explanation. Despite some experience with JDFTx, I don't have enough qualification for generating pseudopotentials:( There are too much things I need to learn.
Cheers, Igor.