Dear Prof. Blaha and other wien2k users, I am trying to understand the output from my "x irrep" operation and "x irrepso." What I am trying to do is look for changes in how the symmetry properties of the bands changes as a function of spin-orbit coupling.
The user guide states "This program determines the irreducible representation for each eigenvalue and all your k-points. It is in particular usefull to analyse energy bands and their connectivity. " This sounds great but I am having trouble understanding the output. For example, I may see in the case.irrep file: ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- 1 0.000000 0.000000 1.000000 # k number, k-vector D4h 16 10 # pnt-grp, no symm.ops, no classes E 46 2C4 35 44 C2 32 2C2` 1 18 2C2" 7 13 I 3 2IC4 5 14 IC2 17 2IC2` 31 48 2IC2" 36 42 62 1 2 -5.121942 -6 1 0 0 0 0 0 0 2 2 -5.121942 -6 1 0 0 0 0 0 0 3 2 -3.970151 -6 1 0 0 0 0 0 0 4 2 -3.970151 -6 1 0 0 0 0 0 0 .................... The first two lines are clear. Next line (from "E onwards") the output describes the symmetry operation itself, and then lists numbers - I assume these a band numbers. What does this mean? The Band "46" is invariant under operation "E"? Note all bands are invariant under operation "E". Then going down, there is a list of 11 columns. What do each of these values correspond to? I have of course consulted the userguide and searched the mailing list. Thanks in advance for your help, II
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