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

Muhammad Alay-e-Abbas alayabbas at googlemail.com
Tue Jul 19 07:51:28 CEST 2011


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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