Dear Prof. Blaha and Wien2k users, I searched through the archive again and found Prof. Blaha has suggested using cat case.output1_1 case.output1_2 ... > case.output1 after the procedure > x lapw1 -p > x lapwso -p > x lapw2 -so -fermi -p
and render the Fermi surface in xcrysden. I will give it a try. An issue not related to "-p" option --- Even if I can display the Fermi surface in the Xcrysden for my PM case with spin-orbit coupling, the displayed Fermi surface does not make any sense, when I check it with the band spaghetti plot. Is this the issue of XCrySDen? Also I noticed in the case folder, the case.in1c is empty but the case.in2c is not empty. It was just because of the file case.in1c being empty that I failed to run x kgen -so. Of course, I also failed to run x lapw1 -c and x lapwso -c. Thanks, Jianxin On Jan 14, 2010, at 4:10 PM, 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 -- ################################ 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 ################################