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: t...@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"
> 抄送:
> 主题: Re: [Wien] 3p or 4p
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
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] 3p or 4p PDOS for 3d transition metal
:21 (星期五)
> > 收件人: "A Mailing list for WIEN2k users" <
> > wien@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
3
> >From: 杨柯
> >Reply-To: A Mailing list for WIEN2k users
> >To: A Mailing list for WIEN2k users
> >Subject: Re: [Wien] 3p or 4p PDOS for 3d transition metal
> >
> > Dear Blaha,
> >
> > Thank you very much for your detailed reply.
> >
期四)
收件人: wien@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 -
gt; 收件人: wien@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
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
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
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