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<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>To obtain better results compared to the experiment, you can use
the LDA+U or exact exchange for correlated electrons (EECE) methods. For more
information you refer to the usersguide and the related references therein as
well as excellent notes of Pavel Novak in <a
href="http://www.wien2k.at/reg_user/textbooks/">http://www.wien2k.at/reg_user/textbooks/</a><o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;color:#1F497D'>Sincerely
yours,<br>
S. Jalali<br>
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>
Saeid Jalali Asadabadi,<br>
Department of Physics, Faculty of Science,<br>
University of Isfahan (UI), Hezar Gerib Avenue,<br>
81744 Isfahan, Iran.<br>
Phones:<br>
Dep. of Phys. :+98-0311-793 2435<br>
Office
:+98-0311-793 4176<br>
Fax No. :+98-0311-793
2409<br>
E-mail
:sjalali@phys.ui.ac.ir<br>
Homepage :<a
href="http://sci.ui.ac.ir/~sjalali">http://sci.ui.ac.ir/~sjalali</a><br>
www
:<a href="http://www.ui.ac.ir">http://www.ui.ac.ir</a><br>
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/</span><span
style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p></o:p></span></p>
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<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>Bin Shao<br>
<b>Sent:</b> Friday, May 28, 2010 5:21 AM<br>
<b>To:</b> wien<br>
<b>Subject:</b> Re: [Wien] d-electron of pure Zn<o:p></o:p></span></p>
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<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal style='margin-bottom:12.0pt'>Attachment is the diagram of
the pure Zn's DOS.<o:p></o:p></p>
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<p class=MsoNormal>On Thu, May 27, 2010 at 9:06 AM, Bin Shao <<a
href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>>
wrote:<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:12.0pt'><span style='font-size:10.0pt;
font-family:"Arial","sans-serif";color:#333333'>Dear wien2k users,<o:p></o:p></span></p>
<div>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#333333'>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.<o:p></o:p></span></p>
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<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#333333'><o:p> </o:p></span></p>
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<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#333333'>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.<o:p></o:p></span></p>
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<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#333333'><o:p> </o:p></span></p>
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<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#333333'>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.<o:p></o:p></span></p>
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<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#333333'><o:p> </o:p></span></p>
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<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#333333'>Any suggestion will be appreciated, thank you in advance.<o:p></o:p></span></p>
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<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#333333'><o:p> </o:p></span></p>
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<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#333333'>Best regards,<o:p></o:p></span></p>
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<p class=MsoNormal><br>
<span style='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></span><o:p></o:p></p>
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<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><o:p></o:p></p>
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