[Wien] Bandstructure with band character

[yulihua-wuhan]

Dear Kara and other users,

   First, thank Kara very much.
   Follow Kara's comments, I have plotted the band character, But I try to use ROOT , ALL, and keep using TETRA in the case.in2c, and also change the line switch to 2 in the case.insp, in three situation, obtain the same bandstructure with band character, so the problem is in the case.insp.
   May anyone give some explanation? Whether the ROOT, TETRA and ROOT lead to the same calculation process?

Thank you 
Lihua Yu   

> Hi Lihua,
> TETRA should be changed to ALL in case.in2c
> and also, you should change line switch to 2 (6th line in case.insp) in orther to see
> the contribution of the s electrons of atom 2.
> From my experience, I had to try several values of jsize to see the right effect.
> once lapw1 and lapw2 (with qtl are done), you need just to re-run x spaghetti
> when you change things in case.insp
> 
> Good luck
> 
> A. Kara
> 
> > 
> > Dear Wien users:
> > 
> >          When I plot the Bandstructure with band character, I have a trouble: gnuplot only generate the general band plot (only some lines), without the l-decomposed project. I use the Wien2k_02 downloaded in 2002, December. 
> >          My process is :
> >          1.  Insert k-points in case.in1c,  change 4-->5
> >          2.  x lapw1 -band -c
> >          3.  x lapw2 -qtl -band -c
> >          4.  Edit case.insp
> >              jatom=2, jtype=2 and jsize=0.2 ( for atom2, s electrons)
> >          5.  x spaghetti
> > 
> >          I remember, in the Wien2k_01, must edit case.in2c: change FERMI method from TETRA to ROOT, then run lapw2,
> >          I do this, but the result is same.
> >          What is wrong in this case?   
> > 
> >          Thanks a lot
> >          Lihua Yu
> > 
> >     
> >  
> > 
> >       
> > 
> > 
> >           
> >          
> > 
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