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.)
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
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
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
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
5 matches
Mail list logo