[Wien] 3p or 4p PDOS for 3d transition metal

[杨柯]

Dear Blaha,

Thank you very much for your detailed reply.

I have another question that I hope you could help me.

The case.outputst have the information about which oribal is treated as Core-state and which orbital is treated as Valence-state.
The case I was doing for example Co atom. The 1s,2s,2p,3s were treated as Core-state.
The 3p,3d,4s were treated as Valence-state.
When the initial input was like this.
Dose thit mean when I using "x lapw2 -orb -up/-dn -qtl" to plot the PDOS, 
and the "configrue_int" to choose the tot,s,p,and the projected orbit of d orbit,
"x tetra -up/-dn" to show the dos.
It is obvious that the d orbit is the 3d orbit for Co atom.
But I'm not very sure the s,p orbit corresponding to which orbit 3s, 3p or 3p, 4s?
Is this principal quantum number (n) for ns,np PDOS related to the orbital you choose as Core-state and  Valence-state?


I hope you can help me clear up my doubts.



--
Yours sincerely,
Ke Yang 
Email: kyang15 at fudan.edu.cn
Address: Department of Physics, Fudan University, Handan Road 220, Shanghai 200433, China






> -----原始邮件-----
> 发件人: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
> 发送时间: 2019-07-11 23:20:37 (星期四)
> 收件人: wien at zeus.theochem.tuwien.ac.at
> 抄送: 
> 主题: Re: [Wien] 3p or 4p PDOS for 3d transition metal
> 
> Obviously, 3s,3p and 4s,4p states differ in their energy. The principal 
> QNs are not "labelled" explicitly.
> 
> Depending on which TM atom you have, the 3s,3p states may range at -2.0 
> (Sc) to -7 Ry (Cu). Eventually, their bandwidth can be very small and 
> usually we do not "plot" the corresponding DOS.
> 
> The 4s,4p states are in the valance region around EF. However, their 
> wave function are very delocalized, thus have very little contribution 
> inside the atomic sphere, One 4s electron may eventiually have only 0.1 
> electrons within the sphere, thus the corresponding PDOS will be very small.
> For these reasons, I'd recommend to use the recent   xps package  (see 
> UG). If you provide all possible PDOS (of all atoms and all l values) 
> this package can renormalize the PDOS, such that the interstital DOS is 
> "removed" and distributed into the corresponding atomic PDOS.
> 
> 
> 
> Am 11.07.2019 um 16:54 schrieb 杨柯:
> > Dear Blaha and others,
> > 
> >    Now, I'm trying to plot the 3s,3p or 4s,4p PDOS for 3d transition metal.
> > 
> > I'm not sure the standard output s,p orbital for transition metal is 3s,3p or 4s,4p.
> > 
> > If not, how can I obtain the 3s,3p,4s,4p PDOS for the transition metal.
> > 
> > Any suggestion are welcome.
> > 
> > Thank you very much for your reply.
> > 
> > 
> > 
> > 
> > --
> > 
> > Yours sincerely,
> > 
> > Ke Yang
> > 
> > Email: kyang15 at fudan.edu.cn
> > 
> > Address: Department of Physics, Fudan University, Handan Road 220, 
> > Shanghai 200433, China
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> > 
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> 
> -- 
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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