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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100528/ba4c8088/attachment.htm> -------------- next part -------------- A non-text attachment was scrubbed... Name: Zn_DOS.jpg Type: image/jpeg Size: 23417 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100528/ba4c8088/attachment.jpg>