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/ > ---------------------------------------------------------------------- > ---- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > ====================================================== 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/ ======================================================