[Wien] High lying d-bands

[Asta-Storebo.Villanger at ffi.no]

Dear users:

 Does anyone know if there is a way in Wien2k to selectively move down (Zakharov, Cohen, Louie: P.R.B 50,10780 (1994)) high-lying semiconductor d-levels, or put them into the core? The effect of high lying d-levels is caused by the well-known LDA underbinding of d-levels (Aryasetiawan: P.R.B 54,17564 (1996), Cervantes, Cohen: P.R.B 54,17585 (1996), Delin: P.R.B 65,153205-1 (2002)).

 As far as I can see, the use of the core-valence separating energy does not allow me to pick out the d-levels individually. 

 I have attached the case.struct file for an example with HgTe, where I used
 
GGA-96 with cut-off energy -6.0 Ry

run_lapw -so -ec 0.0001 -NI

and Tasks>>Bandstructure with 
x spaghetti -so

Best regards
Asta Villanger


case.struct file:
HgTe                                                                           
F   LATTICE,NONEQUIV.ATOMS:  2                                                 
MODE OF CALC=RELA unit=bohr                                                    
 12.264330 12.264330 12.264330 90.000000 90.000000 90.000000                   
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Hg1        NPT=  781  R0=0.00010000 RMT=    2.5700   Z: 80.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 1          ISPLIT= 2
Te1        NPT=  781  R0=0.00010000 RMT=    2.5700   Z: 52.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1
 1 0 0 0.0000000
 0 0-1 0.0000000
 0-1 0 0.0000000
       2
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
       3
 0 0 1 0.0000000
-1 0 0 0.0000000
 0-1 0 0.0000000
       4
 0 1 0 0.0000000
 0 0-1 0.0000000
-1 0 0 0.0000000
       5
 0 0 1 0.0000000
 0-1 0 0.0000000
-1 0 0 0.0000000
       6
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       7
 0 0-1 0.0000000
 1 0 0 0.0000000
 0-1 0 0.0000000
       8
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
       9
-1 0 0 0.0000000
 0 0 1 0.0000000
 0-1 0 0.0000000
      10
 0-1 0 0.0000000
 0 0-1 0.0000000
 1 0 0 0.0000000
      11
 0 0-1 0.0000000
 0-1 0 0.0000000
 1 0 0 0.0000000
      12
 0 0 1 0.0000000
 0 1 0 0.0000000
 1 0 0 0.0000000
      13
 0 1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.0000000
      14
-1 0 0 0.0000000
 0 0-1 0.0000000
 0 1 0 0.0000000
      15
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
      16
 0 0 1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.0000000
      17
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
      18
 0 0-1 0.0000000
 0 1 0 0.0000000
-1 0 0 0.0000000
      19
 0-1 0 0.0000000
 0 0 1 0.0000000
-1 0 0 0.0000000
      20
 0 0-1 0.0000000
-1 0 0 0.0000000
 0 1 0 0.0000000
      21
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
      22
 1 0 0 0.0000000
 0 0 1 0.0000000
 0 1 0 0.0000000
      23
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
      24




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