[Wien] can wien2k do this?

[Wei Zhou]

>
>  I want to calulcate the total energy using different orbits as Valence
> electron. such as sodium ,which is  1s2 2p6 3s1 3p 3d , can do do something
> like this ?
>  first  ,can I calculate the total energy through  taking the 1s2 and 2p6
> as core state , only taking 3s1 as valence eletcon.
> second, can I calculate the total energy through  taking the 1s2 and 2p6
> and 3s1 as core state , only taking 3p as valence eletcon.
>
> third , can I calculate the total energy through  taking the 1s2 and 2p6
> as core state , only taking 3s 3p as valence eletcon.
> what I want to do is to see how is different orbits contributes to the
> energy , I see a paper do something like this?
> I do this by change the encut of lstart,however ,it alwalys say the charge
> leak ,so is there anyone can help me ?
> any help will be appreciated
> thank you very mch
> best wishes
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com
>



-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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