[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
          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(
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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130426/963a6316/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 9R.struct
Type: application/octet-stream
Size: 5591 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130426/963a6316/attachment.dll>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 9R.klist_band
Type: application/octet-stream
Size: 2870 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130426/963a6316/attachment-0001.dll>

More information about the Wien mailing list