[Wien] How to resolve the large charge fluctuation problem inheterojunction calculation

[Lyudmila Dobysheva]

I see that the program cannot find the d-band position of the Ga whereas they 
should be a bit lower than the begining of the valence band:

>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ga1
>           E( 2)=    0.6750   E(BOTTOM)=    0.540   E(TOP)=    0.810
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ga2
>           E( 2)=    2.0500   E(BOTTOM)=    2.050   E(TOP)= -200.000
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ga3
>           E( 2)=    2.5700   E(BOTTOM)=    2.570   E(TOP)= -200.000
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ga4
>           E( 2)=    2.3100   E(BOTTOM)=    2.310   E(TOP)= -200.000
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ga5
>           E( 2)=    1.5700   E(BOTTOM)=    1.570   E(TOP)= -200.000
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ga6
>           E( 2)=    0.3150   E(BOTTOM)=    0.180   E(TOP)=    0.450

I'd suggest to have for Ga atoms in case.in1 something like:
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2   -0.29      0.000 CONT 1  <--- do not allow to search energy
 2    1.00      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1

Maybe to play a little with these two energies for d-band. 

Best regards
  Lyudmila Dobysheva 
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