[Pw_forum] Ce2O3, LDA+U, Pseudopotential, Semicore, etc.

[Stefano Fabris]

On 3 Jan 2008, at 09:24, wangxinquan wrote:
>
> In my opinion, semicore states(5p6) should be included in the PP  
> generation process for rare earth elements, such as Ce. Is it right?


Dear Wang,

absolutely yes. In my experience one should include not only the 5p  
states but also the 5s.

Stefano

---
Stefano Fabris			
Theory at Elettra Group
CNR-INFM DEMOCRITOS National Simulation Center
c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE
email: fabris at democritos.it    tel: +39 040 375-8735    fax: -8776	
---