[Wien] How does the flag -all in "x lapw2" work?

[Peter Blaha]

Rather simple:
It calculates the electron density of all states with energies between Emin and Emax.
It does not care what your real E-fermi is.

This can calculate the electron density of some conduction bands, which is useful either
for "interpretation", but eg. also for STM simulations

PS: The switch -emin X calculates the density between X and E-f

Oleg Artamonov schrieb:
> Dear Wien2k users,
>  
> I try to obtain the spatial electron density distribution for a separate 
> energy region of valence electrons by "x lapw2 -all Emin Emax".
> This command changes the Fermi energy in case.scf2 on the new one equal 
> to Emax. What does it means from the physical point of view?
>  
> My second question is why the electron density is not zero for the 
> unoccupied states if Emin > the Fermi energy in "x lapw2 -all Emin Emax"?
>  
> Or, by other words, can anybody explain me how does the flag -all in "x 
> lapw2" work?
>  
> Thanks in advance,
>                                     Oleg Artamonov.
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------