[Wien] question on :CHAXXX

[whoming]

Dear WIEN2K users,
         
         In my recently calculation, :CHAXXX of one atom
in case.scf file varites between about 7.4 and 5.1 alternately as the following last four scf-cycle and at last 
convergy to 5.141914:

:CHA035: TOTAL CHARGE INSIDE SPHERE  35 =     7.468536
:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL035: 0.0695 3.0379 4.3507 0.0090 1.0166 1.0047 1.0165 0.8659 0.8518 0.8743 0.8884 0.8700

:CHA035: TOTAL CHARGE INSIDE SPHERE  35 =     5.137844
:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL035: 0.0627 3.0285 2.0364 0.0081 1.0139 1.0007 1.0139 0.2548 0.3065 0.5783 0.3024 0.5944

:CHA035: TOTAL CHARGE INSIDE SPHERE  35 =     7.467941
:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL035: 0.0695 3.0380 4.3500 0.0090 1.0166 1.0047 1.0165 0.8654 0.8518 0.8743 0.8884 0.8704

:CHA035: TOTAL CHARGE INSIDE SPHERE  35 =     5.141914
:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL035: 0.0627 3.0285 2.0404 0.0081 1.0139 1.0007 1.0139 0.2567 0.3078 0.5775 0.3019 0.5967

         The main difference originates from the d-charges, varing between 4.35 and 2.04. 
         And :ENE  and :DIS from the last four-SCF file are:
:ENE  : ********** TOTAL ENERGY IN Ry =       -32986.463168       ------------\   
:ENE  : ********** TOTAL ENERGY IN Ry =       -32986.464245       ------------/   difference is about -0.001077Ry
:ENE  : ********** TOTAL ENERGY IN Ry =       -32986.464216        ------------\  difference is about -0.000029Ry
:ENE  : ********** TOTAL ENERGY IN Ry =       -32986.464175        ------------/  difference is about -0.000041Ry
:DIS  :  CHARGE DISTANCE       0.0106337
:DIS  :  CHARGE DISTANCE       0.0037342
:DIS  :  CHARGE DISTANCE       0.0026811
:DIS  :  CHARGE DISTANCE       0.0017367

The 035th atom in case.inst is:
Co 1
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,1.0  N
          So Co has 9 electrons in the valance band, and according to the :CHAR035 value, 
the Co will have about +1.6(9-7.467941) or +3.9(9-5.141914) charges , corresponding 
to Co^+2 or Co^+4 ionic state.

          My question is whether the variation of :CHA035 means that it is still not converged?
How to get to the "real" ground state?

          Any comments will be appreciated!
          Thank you!
Yours,
Whoming