[Wien] Difference density of TiN

[Florent Boucher]

Dear Konstantin,
If I well understand you would like to draw the difference electron 
density for the Ti d level for TiN.
The Ti is +3 (d1 configuration), so you expect 1 electron into the d 
level (you have one Titanium per primitive unit cell).
You should first find the energy separation between the N-P states and 
Ti-d level (in Ry) and you can use the DOS for this (in Ry) or look into 
the scf1 what is the energy of the 9th level.
I assume that you do non spin polarized calculation, so you will find 
into the scf1
1 level for the Ti 3s (2 electrons)
3 levels for the Ti 3p (6electrons)
1 level for the Ni 2s (2 electrons)
3 levels for the Ni 3p (6 electrons)
and then the 5 Ti d levels
The Emin should be just below this last level.
If you keep the same integration scheme (tetra), then the number of 
electron is OK : 17.  The number of electron is used to calculate the 
Fermi level and you should check that the Fermi level is still the same 
as in the SCF calculation.
Emin is just use to decide from what level to what level you generate 
the clmval file (be careful, your clmval file will not be correct to 
restart an scf cycle).

You can effectively do an only one k-point calculation. You do first the 
scf with the dense k-mesh. Then you save the calculation and generate a 
new k-list file (or klist_band).
You do the calculation of the vector file with lapw1 for only this 
k-point and then generate the clmval file from this vector using ROOT 
option for efmod in th in2, keeping Emin and ne at the same values.

regards
Florent






Konstantin Nefedev a écrit :
> 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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| Florent BOUCHER                    |                                    |
| Institut des Matériaux Jean Rouxel | Mailto:Florent.Boucher at cnrs-imn.fr |
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