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

[Peter Blaha]

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
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