[Wien] Electron Density

[Stefaan Cottenier]

> I am going to plot "Electron Density" for my compound Gd2PdSi3; but i 
> don't know how to select a proper value for "Emin" in Xlapw2 stage 
> (wien2K 2008).
> it is suggested(Wien usersguide)that in order to eliminate *Ti3s* and* 
> 3p* semicore states for TiC sample,*Emin* be equal to 1; while energy of 
> these states(Within "Tic.outputst" file) is -4 , -2 Ry respectively.
> therefore what is Emin  and how must be chosen? 
> How can one determine it by using "case.scf 1,2"files?

You don't want to have the nearly localized semi-core states in your 
density plot: they lead to high peaks that hide everything else. 
Therefore, put Emin to a value that is higher than the energy of these 
semi-core states, but lower than the energy of the valence states which 
you do want to plot. Look into the eigenvalues in case.scf, and assign 
them to an orbital (information from case.in1 will help you here). From 
this, you see what is the energy of the highest semi-core state. Put 
Emin slightly above that one.

Stefaan