[Pw_forum] Why uspp Hf has the p state weights in pdos analysis?

[Lorenzo Paulatto]

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/