[Wien] d-electron of pure Zn

[Saeid Jalali]

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
http://www.wien2k.at/reg_user/textbooks/

 

Sincerely yours,
S. Jalali
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.  :+98-0311-793 2435
Office              :+98-0311-793 4176
Fax No.           :+98-0311-793 2409
E-mail              :sjalali at phys.ui.ac.ir
Homepage        :http://sci.ui.ac.ir/~sjalali
www                :http://www.ui.ac.ir
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From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Bin Shao
Sent: Friday, May 28, 2010 5:21 AM
To: wien
Subject: Re: [Wien] d-electron of pure Zn

 

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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