Attachment is the diagram of the pure Zn's DOS.<br><br><div class="gmail_quote">On Thu, May 27, 2010 at 9:06 AM, Bin Shao <span dir="ltr"><<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204, 204, 204);padding-left:1ex"><span style="font-family:arial,sans-serif;font-size:13px;border-collapse:collapse;color:rgb(51, 51, 51)">Dear wien2k users,<br>
<br><div>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.</div>
<div><br></div><div>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.</div>
<div><br></div><div>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.</div>
<div><br></div><div>Any suggestion will be appreciated, thank you in advance.</div><div><br></div><div>Best regards,</div></span><br><font color="#888888">-- <br>Bin Shao<br>College of Information Technical Science, Nankai University<br>
94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>
Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a><br>
</font></blockquote></div><br><br clear="all"><br>-- <br>Bin Shao<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a><br>