[Wien] Energy-resolved atomic density from LSTART

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Feb 18 08:04:35 CET 2008


This is a somewhat strange request, thus you have to do it the "hard" 
way. Run lstart first and find all states in the desired E-window.
Then put "P" in all corresponding lines.

Thomas Claesson schrieb:
> Dear Wien users and developers!
> 
> I would like to know if there is some way to extract the atomic density 
> from LSTART in an energy-resolved way? As far as I can see from the 
> documentation, LSTART only offers the possibility to select one (or 
> several) orbital state(s), like 3d or 4s, independent of the energy. 
> Instead, I would like to extract the atomic density from LSTART for a 
> certain energy range, say 0.2 … 0.3 Ry, independent of the orbital 
> character. Is that possible to do? If so, how?
> 
> Thanks for your replies in advance!
> 
> Best regards, Thomas Claesson
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