[Wien] about the so and orb for magnetic case

[M.Y.Wu]

Dear Wien user,

I am studying on PrMnO3 system with wien2k. With  spin polarized 
runsp_lapw, I got reasonable result. "reasonable" here means the spin 
moment of Mn is reasonable. But with runsp_lapw -so or runsp_lapw -orb, it 
is difficult to converge and even if it converges, the spin moment of Mn is 
very low. Can someone tell me where i am wrong? Is it because the k-points 
is not enough (I used only 18 k-ponits, Pnma space group, 
NONEQUIV.ATOMS:  4 ) and how much should I use in the case like this?


runsp_lapw result

--- ENE -----------
:ENE  : ********** TOTAL ENERGY IN Ry =       -84938.254554
:ENE  : ********** TOTAL ENERGY IN Ry =       -84938.254445
:ENE  : ********** TOTAL ENERGY IN Ry =       -84938.254510
:ENE  : ********** TOTAL ENERGY IN Ry =       -84938.254482
:ENE  : ********** TOTAL ENERGY IN Ry =       -84938.254585
--- DIS -----------
:DIS  :  CHARGE DISTANCE       0.0039470
:DIS  :  CHARGE DISTANCE       0.0016599
:DIS  :  CHARGE DISTANCE       0.0014089
:DIS  :  CHARGE DISTANCE       0.0012397
:DIS  :  CHARGE DISTANCE       0.0008409
--- MMTOT -----------
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   22.54999
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   22.54963
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   22.54685
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   22.54487
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   22.54370
--- MMI002 -----------
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.13088
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.13085
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.13022
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.12959
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.12914

--------------------------------------------------runsp_lapw -orb result


:ENE  : ********** TOTAL ENERGY IN Ry =       -84786.519165
:ENE  : ********** TOTAL ENERGY IN Ry =       -84786.519169
:ENE  : ********** TOTAL ENERGY IN Ry =       -84786.519271

:DIS  :  CHARGE DISTANCE       0.0039345
:DIS  :  CHARGE DISTANCE       0.0036926
:DIS  :  CHARGE DISTANCE       0.0017191

:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   11.42843
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   11.50079
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   11.50922

:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.01539
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.01762
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.01789
----------------------------------------------------------------inorb file

   1  1  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
   2 1 2                          iatom nlorb, lorb
   0                              nsic 0..AFM, 1..SIC, 2..HFM
    0.59 0.07                      U J (Ry)
---------------------------------------------------------------
indm file

-9.                      Emin cutoff energy
  1                       number of atoms for which density matrix is 
calculated
  2  1  2      dtto for 2nd atom, repeat NATOM times
  0 0           r-index, (l,s)index
------------------------------------------------------------------




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