[Wien] Difference density of TiN

[Konstantin Nefedev]

Dear All, please could you help me with calculation of the difference
electron density for TiN. This is end of the
exercise 1 from wien2k workshop tasks (Singapore 6-9 july). I use old
version of wien2k and I have not Xcrysden for visualization of structure.

The content of *.in2 file is

TOT
0.350    17.0  0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    0.000
  0 0  4 0  4 4  6 0  6 4
  0 0  4 0  4 4  6 0  6 4
12.          GMAX
NOFILE



Emin I have took from *.scf1 file as a bottom



LOCAL ORBITAL
          E( 2)=    0.3500   E(BOTTOM)=    0.350   E(TOP)= -200.000
             APW+lo


The content of *.inst file


Ti
Ar 2
3, 2,2.0  P
3, 2,0.0  N
4,-1,1.0  N
4,-1,1.0  N
N
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,0.0  N
2,-2,2.0  N
2,-2,0.0  N
****
****

I have use x lstart [-sigma] and for (100) direction have chose *.in5 in
following form

-1 -1 0 4
-1  3 0 4
3 -1 0 4
3 2 3
100 100
DIFF SUB
ANG VAL NODEBUG
ORTHO

What is wrong?

But I can not to obtain the right "occupied Ti-d band" plot, in form as I
can see in
exercise. My value of density charge is 5, but I see it must be 0.08 in
maximum.

How it is possible to modify *.in2 for obtain the density in a certain
E-interval? I have search in UG for case.in2 and have not found information
about
such modification...

Which way I need use for plotting of charge density only of  d-electrons?

Other question concerns of band structure. Is it possible to leave only
interesting direction in BZ for example Gamma L and X, and cut other?

Thank you for replay.

Regards,
Konstantin
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