[Pw_forum] Titanium Pseudopotential

[Iwan Darmadi]

Dear All,

I am confused about occupations in Ti pseudopotential (no matter it is pbe, blyp, or anything else). In the UPF file, it is written like this :
nl pn  l   occ              
3S  3  0  2.00      
3P  3  1  6.00      
4S  4  0  2.00      
3D  3  2  1.00  


Everyone knows that electron configuration of Ti is [Ar] 4s(2) 3d(2), so my questions are :

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

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 ?

Best regards,

Iwan D.

 
***

Iwan Darmadi
 Undergrad.Student - Department of Physics

 Universitas Indonesia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130102/94ef7e5f/attachment.html>