[Pw_forum] Titanium Pseudopotential

[Paolo Giannozzi]

On Jan 2, 2013, at 8:06 , Iwan Darmadi wrote:

> 1) Why occupation of 3d in the UPF is 1, not 2 instead (according  
> to Ti electron conf.) ?

because the ground-state electronic configuration is not the only one  
that can
be used to generate a pseudopotential. One can use excited or ionic  
configurations
as well.

> 2) In case I want to insert ion Ti4+ into my crystal system, how  
> could I assure
> that the Ti pseudopotential is in 4+ ion state, not 3+ state ?

you cannot. The Ti pseudoatom will have the electronic configuration  
it likes,
which may or may not be the one you like

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222