[Wien] something about density

[姜若诗]

Dear Peter,

Thanks for your reply, which helps me solved the problem.

But I still have one question related.  Is the energy window in bandstructure right directly?  or I need to add the Ef in case.in1 to the energy window in bandstructure to be the final correct answer?

Best,
Jasmine


From: Peter Blaha
Sent: Monday, January 13, 2020 12:01 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] something about density

Plot the DOS (and partial DOS) in Ry scale.

Then select the energy range for which you want to calculate the density.

x lapw2 -emin -2.0      would probably cut away the Li-1s states.

x lapw2 -all x.x  y.y      calculates the density for states in the 
window x.x to y.y.  (put proper numbers for x and y).

With this case.clmval  you run   x 3ddens  and plot the usual way.

PS: You cannot plot the density of a specific orbital if it is 
overlapping with other orbitals.

Am 10.01.2020 um 14:29 schrieb 姜若诗:
> Dear experts,
> 
> I want to calculate the density distribution of valence orbital. For 
> example, For LiF, I just want to calculate the 2s orbital and omit core 
> state. How I can achieve this?
> 
> I use case.inxsf to calculate total density, is there any better choice 
> to draw the 3d density picture using xcrysden ?
> 
> Thank you very much. Looking for your reply.
> 
> Best,
> 
> Jasmine
> 
> 
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