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

Fri Jul 12 10:04:12 CEST 2019

thanks all of you.
I made it. It is very sharpen at about -60 eV  below the Fermi level.

Bests!
ke

> -----原始邮件-----
> 发件人: tran at theochem.tuwien.ac.at
> 发送时间: 2019-07-12 15:51:02 (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
> 
> If you grep for :EIG in case.scf, you can see where the 3p states are.
> 
> On Friday 2019-07-12 09:30, 杨柯 wrote:
> 
> >Date: Fri, 12 Jul 2019 09:30:51
> >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
> >
> > 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
> >>>>>
> >>>>>
> >>>>>
> >>>>>
> >>>>>
> >>>>>
> >>>>>
> >>>>>
> >>>>> _______________________________________________
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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
> >>>> 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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> >
> >
> >
> >
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