[Wien] d-electron of pure Zn

[Bin Shao]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100527/7d7f6bde/attachment.htm>