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

Anup Shakya npshakya31 at gmail.com
Sun Oct 20 17:00:06 CEST 2019


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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