[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations
Jian-Xin Zhu
jxzhu at lanl.gov
Fri Jan 15 00:10:17 CET 2010
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
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