[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

2010-01-15 Thread Peter Blaha
As far as I remember, xcrysden does not support -so It wants to read the eigenvalues from a filecase.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.)

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

2010-01-15 Thread David Tompsett
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

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

2010-01-15 Thread Jian-Xin Zhu
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

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

2010-01-15 Thread Jian-Xin Zhu
Dear Prof. Blaha, It works! Do you have a comment on my following observation? 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

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

2010-01-14 Thread Jian-Xin Zhu
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