[Wien] something about density

[Peter Blaha]

Sorry, my answer was to another thread and I gave a wrong one here.

When you plot DOS or bandstructure in Ry it gives the "correct" E-scale. 
No shift required.

Only when plotted in eV, all energies are with respect to EF=0.0 eV.

On 1/13/20 10:49 AM, Peter Blaha wrote:
> 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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>> -- 
>>
>> -------------------------------------------------------------------------- 
>>
>>
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>
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>>
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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
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