[Wien] WIEN2k workshop: July 2010

[Uichiro Mizutani]

Dear Prof.Blaha,

Many thanks indeed for your quick reply. Regarding the invoice, I  
have not received it yet. Even I have not received email reply from  
him. To make sure, I am going to write him email now again.

With my best regards,

Uichiro


On 2010/01/13, at 20:09, Peter Blaha wrote:

>
>> 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?
>
> Defining a k-mesh in xcrysden requires to specify at least 2 k-points.
> However, you can always edit the resulting klist (case.klist or  
> case.klist_band)
> and remove all other k-points, so that just point N (and a line  
> with "END"
> remains in that file.
>
>
>> 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?
>
> ne is the number of "valence" electrons in the cell, where  
> "valence" includes
> also all "semicore" electrons according to your separation energy  
> during init_lapw.
>
>
>> 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.
>
> I've forwarded this to K.Schwarz. He said that he has sent the  
> invoice both,
> by fax and regular mail (15.Dez.2009). He is sending it again.
>
>> 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?
>
> The main point is of course to attend the WIEN2k introductory  
> lectures and
> the hands-on sessions.
> In previous years we also had a poster session with posters from  
> participants,
> however, this year we probably would not do this and I'd recommend  
> to present
> a poster at the conference, which follows immediately after the  
> workshop.
>
> -- 
>
>                                       P.Blaha
> ---------------------------------------------------------------------- 
> ----
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/ 
> theochem/
> ---------------------------------------------------------------------- 
> ----
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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/
  ======================================================