<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Dear Wien2K users,</div><div><br></div><div><br></div><div>I am calculating the band structure of a Bi2Te3 slab. The structure is inversion symmetric and I have spin-orbit coupling on. I would like to calculate the parity of each of the band up to Fermi level for a collection of eight different K-points (the Time Reversal Invariant Momentum or TRIM points). While I have successfully set and run a calculation for the TRIM points, I am confused by the output.</div><div><br></div><div>The overall symmetry of the lattice as determined by Wien2K is</div><div><br></div><div><div></div></div><blockquote type="cite"><div><font face="Andale Mono">Supercell </font></div><div><font face="Andale Mono"> H lattice</font></div><div><font face="Andale Mono"> Symmorphic crystal with inversion symmetry</font></div><div><font face="Andale Mono"> Complex eigenfunctions</font></div><div><font face="Andale Mono"> Spin-orbit eigenfunctions (->time inversion)</font></div><div><font face="Andale Mono"> No spin-polarization</font></div><div><font face="Andale Mono"><br></font></div><div><font face="Andale Mono"><br></font></div><div><font face="Andale Mono"> Transformations:</font></div><div><font face="Andale Mono"> From k-list in lapw1 to Cartesian coord. system (BR1)</font></div><div><font face="Andale Mono"> 1.1547 0.5774 0.0000</font></div><div><font face="Andale Mono"> 0.0000 1.0000 0.0000</font></div><div><font face="Andale Mono"> 0.0000 0.0000 1.0000</font></div><div><font face="Andale Mono"><br></font></div><div><font face="Andale Mono"> From k-list in lapw1 to prim. reciprocal space (DB1)</font></div><div><font face="Andale Mono"> 1.0000 0.0000 0.0000</font></div><div><font face="Andale Mono"> 0.0000 1.0000 0.0000</font></div><div><font face="Andale Mono"> 0.0000 0.0000 1.0000</font></div></blockquote><div><font face="Andale Mono"><br></font></div><div><br></div><div>The irrep program produces the following output for the gamma point . I have a few questions.</div><div><br></div><div>1. First I would like to know the parity of the band. I see that for example, the first band is a combination of two irreps G5+ and G6+ from which I assume the parity is 1 (correct) based upon the product of the characters of the "I" class. Is this correct?</div><div><br></div><div>2. For band 3, the irreps are given as "??" . What happened? Is there something I can do to find the correct character?</div><div><br></div><div>3. For band 5, I can see an apparently error message STOP: X= ..... I am going out on a limb here, but I suspect that something went wrong. Any ideas of what -- and even better how to fix it.</div><div><br></div><div>4. I have spin-orbit coupling on so I thought the bands would become non-degenerate, but the degeneracy is still listed (ndg) as two. Why is this?</div><div><br></div><div><br></div><div><br></div><div>I have included a struct file for those interested. Thanks for any help in advance.</div><div><br></div><div><div></div></div><blockquote type="cite"><div>knum = 1 kname= GAMMA </div><div>k = 0.000000 0.000000 0.000000</div><div><br></div><div> The point group is D3d</div><div> 12 symmetry operations in 6 classes</div><div> Table 55 on page 58 in Koster et al [7]</div><div> Table 42.4 on page 371 in Altmann et al [8]</div><div><br></div><div><font face="Andale Mono"> E 2C3 3C2 I 2IC3 3IC2 </font></div><div><font face="Andale Mono"> G1+ A1g 1 1 1 1 1 1 </font></div><div><font face="Andale Mono"> G2+ A2g 1 1 -1 1 1 -1 </font></div><div><font face="Andale Mono"> G3+ Eg 2 -1 0 2 -1 0 </font></div><div><font face="Andale Mono"> G1- A1u 1 1 1 -1 -1 -1 </font></div><div><font face="Andale Mono"> G2- A2u 1 1 -1 -1 -1 1 </font></div><div><font face="Andale Mono"> G3- Eu 2 -1 0 -2 1 0 </font></div><div><font face="Andale Mono"> --------------------------------------------</font></div><div><font face="Andale Mono"> G4+ E1/2g 2 1 0 2 1 0 </font></div><div><font face="Andale Mono"> G5+ 1E3/2g 1 -1 i 1 -1 i </font></div><div><font face="Andale Mono"> G6+ 2E3/2g 1 -1 -i 1 -1 -i </font></div><div><font face="Andale Mono"> G4- E1/2u 2 1 0 -2 -1 0 </font></div><div><font face="Andale Mono"> G5- 1E3/2u 1 -1 i -1 1 -i </font></div><div><font face="Andale Mono"> G6- 2E3/2u 1 -1 -i -1 1 i </font></div><div><br></div><div><font face="Andale Mono"><br></font></div><div><div><font face="Andale Mono">bnd ndg eigval E 2C3 3C2 I 2IC3 3IC2 </font></div><div><font face="Andale Mono"> 1 2 -2.435193 2.00+0.00i -2.00+0.00i 0.00+0.00i 2.00+0.00i -2.00+0.00i 0.00+0.00i =G5+ + G6+ </font></div><div><font face="Andale Mono"> 3 2 -2.434907 1.99+0.00i -1.99+0.00i 0.00+0.00i -1.99+0.00i 1.99+0.00i 0.00+0.00i ??</font></div><div><font face="Andale Mono"> 5 2 -2.431910 1.98+0.00i 0.99+0.00i -0.01+0.00i STOP: X=( 0.01176 0.00000) Xold=(-0.00515 0.00000)</font></div></div></blockquote><div><div><div><font face="Andale Mono"><br></font></div></div></div><br></body></html>