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

wangxinquan wangxinquan at tju.edu.cn
Thu Jan 3 09:24:53 CET 2008

Dear users and developers,
I'm trying to calculate the DOS for Ce2O3, according to the literature “S. Fabris, S. Gironcoli, S. Baroni, G. Vicario, and G. Balducci, Phy. Rev. B 71, 041102”.(Very helpful, Thanks a lot)
The pseudopotential (PP) of Ce includes(sample1) semicore state(5p6) or not includes (sample2), respectively.
The band structures were plotted as following.
In my opinion, semicore states(5p6) should be included in the PP generation process for rare earth elements, such as Ce. Is it right?
Thanks in advance.
Best regards,
X.Q. Wang

X.Q. Wang 
wangxinquan at tju.edu.cn
School of Chemical Engineering and Technology
Tianjin University
92 Weijin Road, Tianjin, P. R. China
tel:86-22-27890268, fax: 86-22-27892301
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