[Pw_forum] problem with projwfc.x

[dev sharma]

Dear Sir,
hi
BaTiO3.pdos_atm#2(Ti)_wfc#1(s)--> giving 3s states contribuition
BaTiO3.pdos_atm#2(Ti)_wfc#2(p)-->  giving 3p states contribution,
/
/
and is this understanding right ???

Dev


On Mon, Sep 14, 2009 at 8:14 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

> In data 14 settembre 2009 alle ore 16:19:53, dev sharma
> <decboy9 at gmail.com> ha scritto:
> > and my 4p states contribution has been not calculted beacuse my energies(
> > may be excited depending upon the structure)  are not upto those level.
>
> Not really, the 4P wavefunction has been used to generate the local
> potential, hence it does not have an associated projector.
>
> You can find more details on what the local potential is and why it does
> not have projectors in the pseudo-gen guide from Paolo Giannozzi, which
> you can find (the guide, not Paolo) in the atomic_doc directory of the QE
> distribution.
>
> 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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