[Pw_forum] Ce2O3, LDA+U, Pseudopotential, Semicore, etc.
fabris at democritos.it
Thu Jan 3 11:04:47 CET 2008
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?
absolutely yes. In my experience one should include not only the 5p
states but also the 5s.
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