[Wien] orbital moment and LDA+U

[Bin Shao]

Dear wien2k users,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations in to get the magnetic property of Fe doped
Zn. I generate the structure of FeZn35 by using the lattice parameter of
pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe
atom. I use the exchange correlation of PBE-GGA and klist 11x11x11. The DOS
of d-electron of Zn atom shows that the peak is 7.5 eV below the fermi
energy, but the experimental result is about 10 eV below fermi energy. So I
use LDA+U and U = 0.5 Ry and the peak of d-electon move to -10 eV.

Now I want to calculate the orbital moment of Fe atom and I have some
problems:

1 Should I do the calculation with SOC if I want to calculate the orbital
moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in
the runsp command.
2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a
correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get
the orbital moment?
3 In the notes about spin-orbit, I found "s-o non-scf" and how can I achieve
this?

Any suggestions will be appriciate and thank you in advance!

Best regards,

--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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