As far as I remember, xcrysden does not support -so It wants to read the eigenvalues from a file case.output1
However, with spin-orbit the program lapwso creates case.outputso. Thus, try to fool xcrysden by cp case.outputso case.output1 (and use a similar trick for parallel calc.) Jian-Xin Zhu schrieb: > 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 > ################################ > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
