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/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
