On Mar, Agosto 26, 2008 13:17, Hongsheng Zhao wrote: > I use the Hf 5d2 6s2 in the uspp scheme for my research, in the pdos > analysis of my results, I can also find the Hf's p state weights in pdos > analysis. Why does this happen?
Dear Hongsheng Zhao, in order to make a good pseudopotential it is normally necessary to include at least one projector (semi-local potential) per angular momentum. Even if the 6p state is empty in isolated Hf you cannot exclude a priori that it will not play any role in a chemical environment. We should have more detail on the pseudopotential itself to give you more insight; but whomever have generated the pseudo has probably inserted a projector for the 6p state, or used it to generate the local potential. regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
