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

Pavel Ondračka pavel.ondracka at email.cz
Fri Jul 12 09:44:37 CEST 2019 

If I remember correctly I had some some similar problems in the past if
the deep lying states width was too thin (with respect to the energy
step). Try to reduce the energy step in tetra, or maybe increase the
broadening...

Best regards
Pavel

On Fri, 2019-07-12 at 15:30 +0800, 杨柯 wrote:
> 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
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> > > > > SEARCH the MAILING-LIST at:  
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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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