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芊芊草^-^银虫 (小有名气)
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[求助]
文献理解问题
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文献中看到这样的描述 1、“For the f-elements La, f-orbital was treated as valence orbital in the parameterized pseudopotentials and the standard version was selected, whereas the semi-core p-states and s-states were treated as valence states, and hence the La 5s25p65d16s2 states were treated as fully relaxed valence state. 2、“The standard PAW pseudo-potential of O was used and the O 2s22p4 states were treated as fully relaxed valence state. 对于1的问题，La的f轨道不是没有电子吗，怎么还被成为“f-elements La”？文献中这样的描述算是对La考虑自选极化了吗?这样的描述在castep中应当怎么设置呢？ 对于问题2应该在castep中怎么设置呢？ 小女才疏学浅，还望各位前辈多多指教，谢谢了！ |
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