[Wien] WIEN2k workshop: July 2010

[Peter Blaha]

> 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
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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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