[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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