[Wien] plotting conduction state densities

[Georg Madsen]

Say you want to plot the first unoocupied state at some k-point:

calculate a vector file for just this point. Then modify .in2 so that you add 
two extra electrons (for non-spinpolarized) and set the cutoff energy to just 
below the energy of the state you want to plot. run lapw2. You'll then get a 
clmval with a density corresponding to this state that you can run through 
LAPW5


 Best wishes Georg

remember to change back .in2 or you'll get a crash that you'll spend hours 
trying to understand next time you run something in this directory... 
He says bitterly :-)



Citat Fred Nastos <nastos at physics.utoronto.ca>:

> 
> Dear Wien2k-users,
> 
> I think I can plot valence densities properly, but I'd like to be able to
> plot 
> some unoccupied bands.  Can I modify the procedure to do that?  How do I
> do that?
> 
> Thanks,
> 
> Fred
> 
> 
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----------------------------
Georg Madsen
Dept. of Inorganic Chemistry
University of Aarhus
DK-8000 Århus C
Denmark
Tlf: +45 8942 3880
Fax: +45 8619 6199
----------------------------