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/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/6e7e22ab/attachment.htm