[Wien] d-electron of pure Zn

[Bin Shao]

Attachment is the diagram of the pure Zn's DOS.

On Thu, May 27, 2010 at 9:06 AM, Bin Shao <binshao1118 at gmail.com> wrote:

> Dear wien2k users,
>
> I am running wien version 9.2 on a machine of type cluster with operating
> system Centos 5.4, fortran compiler ifort and math libraries intel mkl.
>
> The purpose of my calculations in to get the DOS of pure Zn. I generate the
> structure of  pure Zn with the lattice parameter from experiment. I use the
> exchange correlation of PBE-GGA and klist 11x11x11.
>
> The result shows that the main peak of d-electron in the DOS diagram is
> about 7.5eV below Fermi energy (attach is the diagram), but result from XPS
> is 10 eV below Fermi energy. The difference puzzled me and how can I move
> the peak to -10 eV.
>
> Any suggestion will be appreciated, thank you in advance.
>
> Best regards,
>
> --
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com
>



-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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