No, neither the bandstructure nor the DOS has the discontinuity
correction included.
At the moment there is no automatic way to correct these plots. But you
can add in the figure caption of your paper that in these plots the
discontinuity correction of x.yy eV has not been added. It is only a
rigid shift of the conduction bands vs. the valence bands.
On 1/13/20 10:34 AM, 姜若诗 wrote:
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 <mailto:pbl...@theochem.tuwien.ac.at>
*Sent: *Monday, January 13, 2020 12:01 AM
*To: *wien@zeus.theochem.tuwien.ac.at
<mailto:wien@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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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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