[Wien] Few questions about band and Fermi Surface with SOC

万博 arrinas at gmail.com
Fri Apr 26 05:15:40 CEST 2013


Dear Prof. Blaha and wien2k users,
          I am doing a calculation with Wien2k_11.1  on BaIrO3 including
SOC.
          The structure of BaIrO3(C2/m, changed to B2/m according to the UG
& mailinglist) is in the attachment, and I have a few questions about band
and 2D Fermi Surface plotting:
          1. When I am trying to generate the case.klist_band using
XCrysDen, it can't find the correct spacegroup and gives a pretty peculiar
BZ, which is nothing like the BZ of No. 12 spacegroup(
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=12&fig=f2omc&from=b).
So is it still plausible to see the 3D Fermi surface with XCrysDen?
          2. During the band plotting, I run the following commands:
               x lapw1 -band -p (using the .klist_band file generated by
hand and also attached)        this works OK
               x lapwso -band -p
               It gives the errors like :
               forrtl: severe (67): input statement requires too much data,
unit 9, file /home/bwan/DATA/BaIrO3/9R/LDA+SO/./LDA+SO.vector_1
               Anyone knows how to fix the problem?
          3. The structure is very large containing 30 atoms in the unit
cell, so to plot 2D-Fermi surface, I generate a klist(along {001} plane in
the BZ) only containing 121 points.So I am wondering if this could work
with k-points like this?
           Any suggestions will be appreciated.

           Best regards.
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