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江湖之远

银虫 (小有名气)

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注册: 2009-10-07
专业: 原子和分子物理

[求助] CATEP算拉曼谱时，找不到稀土离子的Norm-conserving赝势

各位同志，
我这几天想用CASTEP计算晶体材料的拉曼光谱，晶体里边含有稀土离子Yb，但是在提交任务时报错，显示：
Cannot run CASTEP for the given scope (disordered crystal).
The following features are not supported:
Polarisability
CASTEP does not yet support the current settings for linear response calculations.
In order to use linear response method required for calculation of polarizability:
Please choose a norm-conserving, not ultrasoft, pseudopotential for the following elements:
Yb.
我在势能选择中Yb离子下边只有三种赝势：Yb_00.usp, Yb_00PBE.usp, Yb_otfg.三种赝势，没有模守恒的啊，该怎么办？

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