[Wien] can wien2k do this?

[Peter Blaha]

No, WIEN2k cannot do such things.

Wei Zhou schrieb:
>      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 <mailto:zdw2000 at gmail.com> 
> 
> 
> 
> 
> -- 
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
> 
> 
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