Nicholas E. Singh-Miller and Lorenzo Paulatto sir,<br><br> I am confused in 1 in the BaTiO3.pdos_atm#2(Ti)_wfc#1(s),<br>if this 1 in the wfc#1(s), is not the shell quantum number and it is an index that runs over the number of
atomic wave functions , that means what i understood is that<br>since i have <br> 3S 3 0 2.00<br>
> 3P 3 1 6.00<br>
> 3D 3 2 2.00<br>
> 4S 4 0 2.00<br>
> 4P 4 1 0.00<br> in my pseudo potential of Ti <br>the <br>BaTiO3.pdos_atm#2(Ti)_wfc#1(s)--> giving 3s states contribuition<br>
> BaTiO3.pdos_atm#2(Ti)_wfc#2(p)--> giving 3p states contribution,<br>
> BaTiO3.pdos_atm#2(Ti)_wfc#3(s)--> giving 4s states contribution<br>
> BaTiO3.pdos_atm#2(Ti)_wfc#4(d)--> giving 3d states contribution<br><br>and my 4p states contribution has been not calculted beacuse my energies( may be excited depending upon the structure) are not upto those level.<br>
<br>Am i correct???? <br><br>Please help <br>Thanks.<br><br><br><br><div class="gmail_quote">On Mon, Sep 14, 2009 at 6:10 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">In data 14 settembre 2009 alle ore 14:11:34, Neel Singh<br>
<<a href="mailto:neelphysics@yahoo.in">neelphysics@yahoo.in</a>> ha scritto:<br>
<br>
Dear Neel,<br>
<div class="im"><br>
<br>
> in which the valance states are<br>
> 3S 3 0 2.00<br>
> 3P 3 1 6.00<br>
> 3D 3 2 2.00<br>
> 4S 4 0 2.00<br>
> 4P 4 1 0.00<br>
<br>
> i have a question that how we are getting 1s and 2p states as we have<br>
> used the pseudo potentials.<br>
<br>
</div>You cannot, but you don't need to either. The pseudopotential<br>
approximation uses the froze-core approximation: the occupation of core<br>
states is exactly the same as in the isolated atoms.<br>
<div class="im"><br>
> And the second one that Ti has 22 electrons,<br>
<br>
</div>It has only 12 electrons in valence, and only if you consider 3s and 3p to<br>
be valence. Pseudopotential calculations only use valence electrons.<br>
<div class="im"><br>
> how we can get Ti4d as the<br>
> configuration is 4s2 3d2.<br>
<br>
</div>You cannot, because there is no 4d wavefunction in the pseudopotential<br>
file the code has no way to project the crystal wavefunctions on it. You<br>
can add a projector for the 4d wavefunction while generating the pseudo,<br>
but you would get a much slower pseudopotential. You could also modify the<br>
code to read additional projectors from somewhere and use them in projwfc,<br>
but you would have to do it yourself. The GIPAW may do something like this<br>
internally, but I don't know the details.<br>
<br>
But are you sure you do want it? The 4d electron in Titanium, in the DFT<br>
framework, has an energy higher than 5s 5p 6s and 6p; actually it is not<br>
even a bound state!<br>
<br>
best regards<br>
<br>
--<br>
Lorenzo Paulatto<br>
SISSA & DEMOCRITOS (Trieste)<br>
phone: +39 040 3787 511<br>
skype: paulatz<br>
www: <a href="http://people.sissa.it/%7Epaulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<br>
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