[Wien] open core calculation of bcc Yb

[vahid ghanbarian]

Dear Wien2k users

I want to do open core calculation for 4f electrons of fcc-Yb. For
This purpose I must change case.in1 , case.in2 and case.inc files.
This procedure is discussed  in FAQ of wien2k website. I have Tow
question about this.

1. What is the physical meaning of this sentence "in case.in1: put the
energy parameter for the f-electrons at a low (or high) value (e.g.
-1.0 Ry, fixed, no search), such that the 4f states will not be found
by lapw1:
WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    6  0    (GLOBAL E-PARAMETER WITH n OTHER CHOICES)
 0    0.30      0.000 CONT 1
 0   -4.06      0.005 STOP 1
 1   -1.85      0.010 CONT 1
 1    0.30      0.000 CONT 1
 3   -1.00      0.000 CONT 1  <----------------------------
 2    0.30      0.010 CONT 1
K-VECTORS FROM UNIT:4    -7.0      1.5      emin/emax window "?

In other word ,is it true that I put the energy parameter in line
<----- of case.in1 -100 Ry?

2.Is it true that I add The downward shift in case.inc more than 0.70
(for example 2) ?
16 0.70     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT ,<--------------
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 1,2               ( N,KAPPA,OCCUP)
3,-2,4               ( N,KAPPA,OCCUP)
3, 2,4               ( N,KAPPA,OCCUP)
3,-3,6               ( N,KAPPA,OCCUP)
4,-1,2               ( N,KAPPA,OCCUP)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
4, 3,6               ( N,KAPPA,OCCUP)
4,-4,7               ( N,KAPPA,OCCUP)

Thanks
Vahid ghanbarian,
M.s student of condensed matter physics
University of Tehran
Iran