[Wien] WIEN2k workshop: July 2010

[Uichiro Mizutani]

Dear Prof.Blaha,

Since I introduced WIEN2k in my office, I have been trying to get used  
to it with the assistance of Dr.Inukai, postdoctoral fellow at Nagoya  
University.

May I have two questions in running the WIEN2k?

1) I can print out the output1 file and transfer a large amount of  
data into my Macintosh personal computer to drive Igor. In the case of  
complex alloys with a large unit cell (52 atoms per unit cell in my  
present work), it is not so easy to locate the Fourier coefficients at  
the symmetry point N across the Fermi level. So I tried to single out  
the Fourier coefficients only at the symmetry point N, using the  
XCrysDen. First, I selected the center of the bcc Brillouin zone,  
i.e., the point N. But I realized that at least another point like  
Gamma must be selected. Having done this, I still had a long list of  
FF at both symmetry points N and Gamma. Can I single out FF only at  
the symmetry point N?

2) According to the instruction, nband=1.35*ne+5. Could you tell me  
the definition of the number of electrons ne? Is this the number of  
electrons per unit cell or that per atom in the valence band or  
something else?

Two other inquiries:

1) I started to use the WIEN2k software since the middle of December  
after completing the purchasing procedure. I sent Prof.Schwarz all  
information about payment by fax. I wrote him email to urge him to  
send the invoice. However, I have not heard from him anything yet.  
Since I use the Governmental Fund to purchase the WIEN2k, I must pay  
for it by the end of January. Could you immediately send the invoice  
to me by ordinary air mail? It must be the original. Otherwise, I  
cannot use my fund.

2) I am interested in participating the 17th WIEN2k workshop this  
summer. According to the website, we simply attend the lectures  
without our own presentation. Am I right?

With my best regards,

Uichiro Mizutani

On 2009/12/29, at 21:02, Peter Blaha wrote:

> Dear WIEN2k users,
>
> The 17th WIEN2k workshop will be held for the first time in Nantes,  
> France, at the
> "Institut des Materiaux Jean Rouxel" (IMN), from Monday, July 5th to  
> Wednesday, July 7th, 2010.
>
> As usual, this will be an ideal possibility to learn more about  
> WIEN2k, featuring lectures
> about WIEN2k as well as extensive hands-on sessions, where you can  
> learn all practical details directly
> from the developers.
>
> In connection with this event, the first edition of the
>           International Conference on Advanced Materials Modelling  
> (ICAMM)
> will be held at the same place from Thursday, July 8th to Sunday,  
> July 10th, 2010.
> This might be an ideal possibility for a fresh PhD student to attend  
> his first conference....
>
> Please see the website at http://www.cnrs-imn.fr/ICAMM_2010 for more  
> details.
>
> I wish you a Merry Christmas and a happy new year 2010
> -- 
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
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>

======================================================
                                                 Dr.Uichiro Mizutani
                                Emeritus Professor of Nagoya University
      Senior Fellow of Nagoya Industrial Science Research Institute
                                    Email: mizutani at nisri.jp
                             URL: http://www.sky.sannet.ne.jp/uichiro/
======================================================

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