[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110719/e692bc41/attachment.htm>
More information about the Wien
mailing list