[Wien] Difference density of TiN

[Florent Boucher]

I though my previous message was clearer ... (effectively N and not Ni, 
it was a typo mistake)
> 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 N 2s (2 electrons)
> 3 levels for the N 3p (6 electrons)
> and then the 5 Ti d levels
According to this counting, from the 9th to the 13th level you will have 
what is called "the d band" with a main Ti d character there.
So, if you want to draw the density corresponding to this d level, you 
should use only the last electron into the in2 file (look into the U.G. 
for the selection !)
However, as your compound is not a pure ionic one, Ti-d and N-p level 
are mixed together : this is called covalency.
I think it is better in that case to draw the density coming from the 
last 7 electron that correspond to formally the configuration N-III 
(2p6) / Ti+III (3d1)
You should put Emin in that case in between -0.3974233 and 0.7119423.
If you want a difference, don't forget to put the N-p states into the 
.inst file.

What is the way to know which level come from what atoms ?
Chemical intuition (read some reviews from Canadell, Whangbo or Burdett) 
or projected character (draw a partial DOS or look into the case.help3* 
files generated by lapw2).
The linearization energies can also help but this is not the best way.
Regards


Konstantin Nefedev a écrit :
> Dear All,
>  
> What is way of the change *.in2 file to see only charge density of d 
> electrons in TiN?
>  
> I used 9th eigenvalue from scf file, but I do not understand why this 
> energy of 3d electrons. What I need change else for defference density?
>  
>  
> /TOT
> // 0.8179885    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
> /
> /What does mean E(2)=0.35 in *.scf1?  /
> / /
> /Regards,/
> /Konstantin/
> ------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   
> 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


-- 
 -------------------------------------------------------------------------
| Florent BOUCHER                    |                                    |
| Institut des Matériaux Jean Rouxel | Mailto:Florent.Boucher at cnrs-imn.fr |
| 2, rue de la Houssinière           | Phone: (33) 2 40 37 39 24          |
| BP 32229                           | Fax:   (33) 2 40 37 39 95          |
| 44322 NANTES CEDEX 3 (FRANCE)      | http://www.cnrs-imn.fr             |
 -------------------------------------------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070718/1c6fef89/attachment.html