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