[Wien] supercell calc / impurities in V

[wiener at arcscluster.caltech.edu]

Dear Wien users,

I am trying to calculate a 16 atom 2x2x2 bcc supercell of V 
with a central transition metal impurity. When introducing a 
Pd or Pt impurity atom in the supercell, I expect an expansion of
 the lattice constant. However, my calculations give a 
contraction of about -3% by volume as a result. 
Another surprising result is a very atomic-like 4d (resp 5d) 
band for the Pd impurity (resp Pt) in the DOS, which shows up
as a very sharp peak in the middle of the DOS.
The calculations seem well converged otherwise 
(DIS in the range of 1e-3 to 1e-4) and I have no ghost 
band warnings. I use 1e3 k-points and the 
following case.in1 file (constructed by following the example 
of S. Cottenier).
If someone has insights into what is happening and how to 
go about it, help would be appreciated.
Thanks!

Olivier.

======================================================
Here is the case.in1 file. The first atom is Pd in this case,
following ones are respectively V1nn, V2nn, V3nn and V5nn. 
I am using a core level cutoff energy of -8.0 Ry.

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.45    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0    0.40      0.000 CONT 0
 0   -6.55      0.001 STOP 0
 1    0.50      0.000 CONT 0
 1   -4.30      0.001 STOP 0
 2    0.37      0.000 CONT 1
 2    1.50      0.000 CONT 1
  0.45    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0    0.45      0.000 CONT 0
 0   -4.89      0.005 STOP 0
 1    0.45      0.000 CONT 0
 1   -2.94      0.005 STOP 0
 2    0.50      0.000 CONT 1    
  0.45    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0    0.45      0.000 CONT 0
 0   -4.89      0.005 STOP 0
 1    0.45      0.000 CONT 0
 1   -2.94      0.005 STOP 0
 2    0.50      0.000 CONT 1
  0.45    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0    0.45      0.000 CONT 0
 0   -4.89      0.005 STOP 0
 1    0.45      0.000 CONT 0
 1   -2.94      0.005 STOP 0
 2    0.50      0.000 CONT 1
  0.45    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0    0.45      0.000 CONT 0
 0   -4.89      0.005 STOP 0
 1    0.45      0.000 CONT 0
 1   -2.94      0.005 STOP 0
 2    0.50      0.000 CONT 1
K-VECTORS FROM UNIT:4   -8.0       2.5      emin/emax window