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/
