[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
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