[Wien] final states and case.inc

[Michael Gurnett]

I have removed half an electron in case.inc, so that for atom 7 I have

 4 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,1.5             ( N,KAPPA,OCCUP) <== changed from 2 to 1.5
2,-2,4               ( N,KAPPA,OCCUP)

I have also changed case.inm

BROYD  -0.5   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.10            mixing FACTOR for BROYD/PRATT scheme
0.50  1.50      PW and CLM-scaling factors


However, once the scf cycle has been performed a look at the 2p energies 
show that atom 7 has gone from -6.5 ryd ( unaltered) to -7.22 ryd (when half 
an electron is removed). This change seems rather large.

Is it possible that I have forgotten to do something. I would really 
appreciate if someone could help me with this

Thanks

Michael