<div dir="ltr"><div><div><div><div><div><div><div><div>Dear Prof. Blaha and other wien2k users,<br></div>I am trying to understand the output from my "x irrep" operation and "x irrepso."<br></div>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.<br>
<br></div>The user guide states "<span style="font-size:10pt;font-family:'URWPalladioL'">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.
</span>
"<br><br></div>This sounds great but I am having trouble understanding the output. For example, I may see in the case.irrep file:<br><br>-----------------------------------------------------------------------------<br>
-----------------------------------------------------------------------------<br> 1 0.000000 0.000000 1.000000 # k number, k-vector<br> D4h 16 10 # pnt-grp, no symm.ops, no classes<br><br>
E <br> 46<br> 2C4 <br> 35 44<br> C2 <br> 32<br> 2C2` <br> 1 18<br> 2C2" <br> 7 13<br> I <br> 3<br> 2IC4 <br> 5 14<br> IC2 <br> 17<br> 2IC2` <br> 31 48<br> 2IC2" <br> 36 42 <br> 62<br>
1 2 -5.121942 -6 1 0 0 0 0 0 0 <br> 2 2 -5.121942 -6 1 0 0 0 0 0 0 <br> 3 2 -3.970151 -6 1 0 0 0 0 0 0 <br> 4 2 -3.970151 -6 1 0 0 0 0 0 0 <br>
....................<br></div>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".<br>
<br></div>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.<br><br></div>Thanks in advance for your help,<br>
</div>II<br></div>