[Wien] How to calculate orbital moment and HFF?

[Bin Shao]

Dear all,

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 quantity orbital moment, HFF of
spin contribution and orbital contribution. For testing, I use a simple case
bcc Fe.

I have read the ref. Notes about spin-orbit and New notes, Hyperfinefield
calculations by P. Novak, Prague and userguider. And I note that in
usergudier

:ORBxx Orbital magnetic moment of atom xx (needs SO calculations and
LAPWDM).
:HFFxx Hyperfine field of atom xx (in kGauss).

So I did a calculation without SO, then did a calculation with SO (by using
initso_lapw) and LAPWDM (manually). Here is the content of my input files:

Fe.inso
--------------------------------------------------------------------------------------------------------------
WFFIL
 4  1  0                      llmax,ipr,kpot
 -10.0000   1.50000           emin,emax (output energy window)
   0.  0.  1.                 direction of magnetization (lattice vectors)
 0                           number of atoms for which RLO is added
 1   -4.97      0.0005      atom number,e-lo,de (case.in1), repeat NX times
 0 0 0 0 0                    number of atoms for which SO is switch off;
atoms
--------------------------------------------------------------------------------------------------------------

Fe.indm & Fe.indmc
--------------------------------------------------------------------------------------------------------------
-9.
1
1 1 2
3 3
--------------------------------------------------------------------------------------------------------------

When the calculation finished, I checked the file of Fe.scf, but did not
find the :ORBxx. And I did not understand that whether the quantity of HFF
from the spin (orbit) contribution can be get by setting RINDEX=3 LSINDEX=3
(RINDEX=3 LSINDEX=5).

Any suggestions will be appriciate. 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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