[Wien] something about density

[Peter Blaha]

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:pblaha at theochem.tuwien.ac.at>
> *Sent: *Monday, January 13, 2020 12:01 AM
> *To: *wien at zeus.theochem.tuwien.ac.at 
> <mailto: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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> -- 
> 
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> 
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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