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.
9R.struct
Description: Binary data
9R.klist_band
Description: Binary data
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