[Wien] Fixing the magnetic moment of atoms in Wien2k

[Madhav Ghimire]

Dear wien2k developers and users,
     I am running a system which has magnetic phase in spin-polarized mode
with GGA or LSDA and paramagnetic phase in non-spin polarized. With
implementation of LDA+U, this material is supposed to be a magnetic
insulator. In this regard, I want to fix the magnetic moment of few atoms
(e.g. Pt=3.0 Bohr magneton) that I used in my calculation. This is possible
by using the VASP package but I could not locate how to fix the magnetic
moment in WIEN2k. Because of the difference in magnetic structure, I belief
that the DOS and band structure result using VASP and WIEN2k are not
consistent. Please guide me how I can fix the magnetic moment and in which
file.
In the meantime, while performing calculation with LDA+U, I turned on the
case.inorb file as shown below
 1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  4 1 2                          iatom nlorb, lorb
  5 1 2                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.221 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and
J=0
   0.221 0.00        U J
where atom number 4 and 5 are Pt.
In this case.orb, I have a confusion whether ipr=0, nlorb=1 and lorb=2
terms I used are correct or not. I have chosen the default value. Pls check
I will be very thankful to you for your kind help.
Best wishes
-- 
M. P. Ghimire
NIMS
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