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

[杨柯]

Thanks for the reply.

The problem is that the energy level of 3p and 3p* orbial as valence state of Co atom were not show in my case.dos1eVup file.
I already change the Emin in the case.inst file. Still the 3p and 3p* about -4.5 Ry were not show.
I checked the case.qtlup file, the energy start in -4 Ry. It looks like the energy about -4.5 Ry lost. 
I have no idea what happened.
Any suggestions are welcome.





> -----原始邮件-----
> 发件人: tran at theochem.tuwien.ac.at
> 发送时间: 2019-07-12 15:06:21 (星期五)
> 收件人: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> 抄送: 
> 主题: Re: [Wien] 3p or 4p PDOS for 3d transition metal
> 
> Hi,
> 
> In WIEN2k, the plotting of the DOS is only for the valence states
> (the core states are not shown). If they were plotted, each core
> state would just correspond to a vertical line.
> 
> In the case where two sets of states with same angular momentum,
> but different quantum number were both treated as valence,
> then  case.outputst would tell you approximately were they should
> appear on the DOS.
> 
> FT
> 
> On Friday 2019-07-12 03:13, 杨柯 wrote:
> 
> >Date: Fri, 12 Jul 2019 03:13:13
> >From: 杨柯 <kyang15 at fudan.edu.cn>
> >Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >Subject: Re: [Wien] 3p or 4p PDOS for 3d transition metal
> >
> > 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
> >>>
> >>>
> >>>
> >>>
> >>>
> >>>
> >>>
> >>>
> >>> _______________________________________________
> >>> Wien mailing list
> >>> Wien at zeus.theochem.tuwien.ac.at
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> >>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >>>
> >>
> >> --
> >> --------------------------------------------------------------------------
> >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> >> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> >> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> >> WWW:
> >> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
> >>
> >> _______________________________________________
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> >
> >
> >
> >
> >
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