Dear Prof. Peter Blaha, Thank you for your reply!
I will first test it without parallelization. Best regards, On Thu, Nov 18, 2010 at 11:18 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by > standard xcrysden. > > A quick test you could make is to > a) test it first without parallelization: > b) cp case.outputso case.output1 > can it now plot the FS ? > > If not, you need to download the source code and modify some > scripts/programs to > allow this. > > The relevant routines are probably Tcl/fs/wnFS.tcl and > F/wn_readbands.f > > In the tcl script you can see that it will always use case.output1(up/dn), > but not case.outputso (creation of the def file). > > Then it executes the fortran program readbands > and I'm not sure if this can read the outputso file properly. > You may need to adjust it. > > The error in wn_readbakgen is probaly a follow-up error (unless you do not > have > case.outputkgen). > > > Am 18.11.2010 03:03, schrieb Bin Shao: > >> Dear all, >> >> I intended to plot the fermi surface by using XCrySDen. First I searched >> the maillist and found some suggestions >> >> I save the data and start the following to prepare the data for Fermi >> surface plotting with XCrySDen (k points have been prepared without >> >> >> shift as >> required by XCrySDen) --- >> >> x lapw1 -p >> x lapwso -p >> x lapw2 -so -fermi -p >> >> so I ran the above command in cluster and put the files produced in >> parallel mode, such as case.klist and case.output*, into one sigle file and >> then transfer them to my PC. But >> when the XCrySDen read the data, there came a error saying >> >> ERROR: while excuting >> exec >> ~/XCrySDen/bin/wn_readbakgen bakgen.def. >> >> So if I use the XCrySDen without calling the wien2k command, which kind of >> data did the program need to plot fermi surface? >> >> Thank you in advanced! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > 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 > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101119/a79fd9ca/attachment.htm>