[Wien] how to get the charge density at a certain point

Fred Nastos nastos at physics.utoronto.ca
Fri Sep 10 18:44:07 CEST 2004


On Friday 10 September 2004 11:04, Yushan Wang wrote:
> Dear users,
> I wanna to calculate the charge density at GAMMA point, how to set the
> case.in* file?

I'm not at my desk, so I can't be very precise, but simply change your klist 
to only have the Gamma point.  Run lapw1, and then lapw5.

If furthermore, you only want a certain energy than you have to modify your 
energy window.

Check the archives.  This has been discussed quite a few times.  I asked a few 
questions about this once, and it was clerly answered.




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