[Pw_forum] problem with projwfc.x

[dev sharma]

Nicholas E. Singh-Miller and  Lorenzo Paulatto sir,

 I am confused in 1 in the BaTiO3.pdos_atm#2(Ti)_wfc#1(s),
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
since i have
 3S  3  0  2.00
> 3P  3  1  6.00
> 3D  3  2  2.00
> 4S  4  0  2.00
> 4P  4  1  0.00
 in my pseudo potential of Ti
the
BaTiO3.pdos_atm#2(Ti)_wfc#1(s)--> giving 3s states contribuition
> BaTiO3.pdos_atm#2(Ti)_wfc#2(p)-->  giving 3p states contribution,
> BaTiO3.pdos_atm#2(Ti)_wfc#3(s)--> giving 4s states contribution
> BaTiO3.pdos_atm#2(Ti)_wfc#4(d)--> giving 3d states contribution

and my 4p states contribution has been not calculted beacuse my energies(
may be excited depending upon the structure)  are not upto those level.

Am i correct????

Please help
Thanks.



On Mon, Sep 14, 2009 at 6:10 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

> In data 14 settembre 2009 alle ore 14:11:34, Neel Singh
> <neelphysics at yahoo.in> ha scritto:
>
> Dear Neel,
>
>
> > in which the  valance states are
> > 3S  3  0  2.00
> > 3P  3  1  6.00
> > 3D  3  2  2.00
> > 4S  4  0  2.00
> > 4P  4  1  0.00
>
> >  i have a question that how we are getting 1s and 2p states as we have
> > used the pseudo potentials.
>
> You cannot, but you don't need to either. The pseudopotential
> approximation uses the froze-core approximation: the occupation of core
> states is exactly the same as in the isolated atoms.
>
> > And the second one that Ti has 22 electrons,
>
> It has only 12 electrons in valence, and only if you consider 3s and 3p to
> be valence. Pseudopotential calculations only use valence electrons.
>
> > how we can get Ti4d as the
> > configuration is 4s2 3d2.
>
> You cannot, because there is no 4d wavefunction in the pseudopotential
> file the code has no way to project the crystal wavefunctions on it. You
> can add a projector for the 4d wavefunction while generating the pseudo,
> but you would get a much slower pseudopotential. You could also modify the
> code to read additional projectors from somewhere and use them in projwfc,
> but you would have to do it yourself. The GIPAW may do something like this
> internally, but I don't know the details.
>
> But are you sure you do want it? The 4d electron in Titanium, in the DFT
> framework, has an energy higher than 5s 5p 6s and 6p; actually it is not
> even a bound state!
>
> best regards
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
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