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I though my previous message was clearer ... (effectively N and not Ni,
it was a typo mistake)<br>
<blockquote type="cite">I assume that you do non spin polarized
calculation, so you will find
into the scf1<br>
1 level for the Ti 3s (2 electrons)<br>
3 levels for the Ti 3p (6electrons)<br>
1 level for the N 2s (2 electrons)<br>
3 levels for the N 3p (6 electrons)<br>
and then the 5 Ti d levels</blockquote>
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.<br>
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 !)<br>
However, as your compound is not a pure ionic one, Ti-d and N-p level
are mixed together : this is called covalency.<br>
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)<br>
You should put Emin in that case in between -0.3974233 and 0.7119423.<br>
If you want a difference, don't forget to put the N-p states into the
.inst file.<br>
<br>
What is the way to know which level come from what atoms ?<br>
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).<br>
The linearization energies can also help but this is not the best way.<br>
Regards<br>
<br>
<br>
Konstantin Nefedev a écrit :
<blockquote type="cite">
<div>Dear All, </div>
<div> </div>
<div>What is way of the change *.in2 file to see only charge
density of d electrons in TiN? </div>
<div> </div>
<div>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?</div>
<div> </div>
<div> </div>
<div><em>TOT<br>
</em><i> 0.8179885 17.0 0.50 0.05 EMIN, NE,
ESEPERMIN, ESEPER0<br>
</i><i> TETRA 0.000<br>
</i><i> 0 0 4 0 4 4 6 0 6 4<br>
</i><i> 0 0 4 0 4 4 6 0 6 4<br>
</i><i> 12. GMAX
<br>
</i><i> NOFILE<br>
</i></div>
<div><i>What does mean E(2)=0.35 in *.scf1? </i></div>
<div><i> </i></div>
<div><i>Regards,</i></div>
<div><i>Konstantin</i></div>
<pre wrap="">
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</blockquote>
<blockquote type="cite"> Dear Konstantin,<br>
If I well understand you would like to draw the difference electron
density for the Ti d level for TiN.<br>
The Ti is +3 (d1 configuration), so you expect 1 electron into the d
level (you have one Titanium per primitive unit cell).<br>
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.<br>
I assume that you do non spin polarized calculation, so you will find
into the scf1<br>
1 level for the Ti 3s (2 electrons)<br>
3 levels for the Ti 3p (6electrons)<br>
1 level for the Ni 2s (2 electrons)<br>
3 levels for the Ni 3p (6 electrons)<br>
and then the 5 Ti d levels<br>
The Emin should be just below this last level.<br>
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.<br>
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).<br>
<br>
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). <br>
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.<br>
<br>
regards<br>
Florent</blockquote>
<br>
<br>
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