[Wien] Lantanium Density of state

[Stefaan Cottenier]

>   In the file case.int I put La-f states, although in periodic   
> table, the valence states are  5d1/6s2 and I have plot the density   
> of states for LaCrO3. In the density, I have seen a sharp peak  for   
> Lantanium f states.Is it correct to put La-f in case.int or not?

What you put in case.inst should not affect the converged result. Just  
accept the default case.inst for La.

Most likely, that sharp f-peak will be above the Fermi energy  
(=unoccupied), and that is fine for La. Some f-character below the  
Fermi energy is normal as well (hybridisation), similarly as you will  
have some p-characther for Mg, or some d-character for Se.

Stefaan


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