Dear David and Prof. Blaha, I used cat command to glue all files case.output1_* into a single file case.output1 and it worked fine.
I didn't use the awk program yet. If David have such a program, I would like to have it. You may send it directly to jxzhu at lanl.gov. Thanks a lot for the help. Jianxin On Jan 15, 2010, at 5:05 AM, David Tompsett wrote: > Dear Jian-Xin, > > The Fermi surface can not be plotted from a parallel calculation > because XCrysden needs the eigenvalues from a single case.output1* > file. From a parallel calculation a separate case.output1* file is > produced for each cpu. > > So to solve the problem you need to write a small script (eg. using > awk) that combines the separate case.output1* files into one file. > Let me know if you have problems with it. > > Best, > David. > > Jian-Xin Zhu wrote: >> Dear Prof. Blaha and Wien2k users, >> >> I am trying to plot the Fermi surface in XCrySDen for a system with >> spin-orbit coupling. >> After I finish the self-consistency calculations by >> run_lapw -so -cc 0.0001 -i 40 -p >> >> 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 >> >> I then start the XCrySDEN and select >> File ---> Open WIEN2k ---> Fermi Surface (hit OK) ---> Render >> Fermi Surface >> I then got error in reading the data. >> Note the panel of XCrySDen: Fermi Surface Preparation does not >> provide the case to run the calculations with spin-orbit coupling, >> that is, >> "x lapw2 -so -fermi" >> >> If I take off the -p option above, and I can plot the Fermi surface >> successfully. >> It makes me wonder whether I have missed some steps when -p option >> is used. >> I do notice that the file case.energy is empty when x lapw1 -p is >> executed. >> So I try running "x sumpara -d" after finishing "x lapw2 -so - >> fermi -p", to no avail. >> >> I searched through the Wien2k archive and could not find a >> discussion on this issue. >> >> Your help/advice is appreciated. >> >> Jianxin >> >> >> >> >> >> >> >> >> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > David A. Tompsett > Quantum Matter Group > Cavendish Laboratory > J. J. Thomson Avenue > Cambridge CB3 0HE > U.K. > Tel: +44 7907 566351 (mobile) > Fax: +44 1223 768140 > http://www-qm.phy.cam.ac.uk/ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ################################ Jian-Xin Zhu, Ph.D Theorertical Division, MS B262 Los Alamos National Laboratory Los Alamos, NM 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Emai: jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ################################
