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> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien