[Wien] Treating d and f states of Eu using SIC

[David Tompsett]

Dear Alay,

DFT+U is more than just a SIC correction method. It corrects some
self-interaction, but also incorporates Hartree-Fock effects via a Coulomb
matrix. See PHYSICAL REVIEW B 79, 035103 (2009).

To tread both d and f electrons try:
EuTe.inorb
1 1 0                nmod, natorb, ipr
PRATT,1.0      mixmod, amix
1 2 2  3              iatom nlorb, lorb   # treating d electrons with Ueff =
0.5000, How to treat f electrons as well?
1                      nsic (LDA+U(SIC) used)
0.500 0.0 U J
0.500 0.0 U J

Cheers,
David.

2011/7/19 Muhammad Alay-e-Abbas <alayabbas at googlemail.com>

> Dear All,
>
> I am running wien version 11.1 on a Core 2 duo Laptop with
> Fedora 8 operating system, ifort compiler and mkl math libraries. The
> purpose of my calculations is to get band structures of Eu chalcogenides. I
> want to treat both d and f electrons of Eu atom with the additional U
> potential using the SIC approach.
> How shall i modify the case.inorb file if Eu is atom number 1 in the
> following?
>
> EuTe.inorb
> 1 1 0                nmod, natorb, ipr
> PRATT,1.0      mixmod, amix
> 1 1 2                iatom nlorb, lorb   # treating d electrons with Ueff =
> 0.5000, How to treat f electrons as well?
> 1                      nsic (LDA+U(SIC) used)
> 0.500 0.0 U J
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>
>
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