[Wien] Error while treating Sm 4f states as core

[Laurence Marks]

I will ask why you consider it critical to put 4f electrons in the core.
While there are some cases when they are isolated, there are others when
this is not the case. By forcing them into the core you are deciding what
the results should be which is very, very bad science.

On Sun, Oct 20, 2019 at 9:47 AM Anup Shakya <npshakya31 at gmail.com> wrote:

> Dear Xavier,
>
> Thank you for the suggestion. I have actually performed GGA+U calculations
> using various values of U.  But even with U = 6eV, Sm 4f states lies at an
> energy of -0.6 eV which shifts a bit to -0.7 eV when I increase the U to 10
> eV.  There are some papers in the literature where people have performed
> the calculations by keeping the rare earth 4f states in the core region
> using VASP.  A recent example for Pr is shown here in this paper (Phys.
> Rev. B *99*, 245131). I had previously performed calculations by treating
> rare earth 4f states in the core region using VASP which is pretty easy as
> there is already a defined pseudo potential for this specific purpose only.
> But since I don't have access to VASP right now I want to know whether this
> can be done with Wien2k also or not? Any suggestions would be much
> appreciated.
>
> Sincerely,
> Anup Pradhan Sakhya
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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