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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link="#0563C1" vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Dear WIEN2k community:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I tried to use irrep to analysis the parity of bands, after a success scf and band calucation (I am using WIEN2k 13.1), the part of case.outputirso file is following:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> The point group is D3d<o:p></o:p></p><p class=MsoNormal> 12 symmetry operations in 6 classes<o:p></o:p></p><p class=MsoNormal> Table 55 on page 58 in Koster et al [7]<o:p></o:p></p><p class=MsoNormal> Table 42.4 on page 371 in Altmann et al [8]<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> E 2C3 3C2 I 2IC3 3IC2 <o:p></o:p></p><p class=MsoNormal> G1+ A1g 1 1 1 1 1 1 <o:p></o:p></p><p class=MsoNormal> G2+ A2g 1 1 -1 1 1 -1 <o:p></o:p></p><p class=MsoNormal> G3+ Eg 2 -1 0 2 -1 0 <o:p></o:p></p><p class=MsoNormal> G1- A1u 1 1 1 -1 -1 -1 <o:p></o:p></p><p class=MsoNormal> G2- A2u 1 1 -1 -1 -1 1 <o:p></o:p></p><p class=MsoNormal> G3- Eu 2 -1 0 -2 1 0 <o:p></o:p></p><p class=MsoNormal> --------------------------------------------<o:p></o:p></p><p class=MsoNormal> G4+ E1/2g 2 1 0 2 1 0 <o:p></o:p></p><p class=MsoNormal> G5+ 1E3/2g 1 -1 i 1 -1 i <o:p></o:p></p><p class=MsoNormal> G6+ 2E3/2g 1 -1 -i 1 -1 -i <o:p></o:p></p><p class=MsoNormal> G4- E1/2u 2 1 0 -2 -1 0 <o:p></o:p></p><p class=MsoNormal> G5- 1E3/2u 1 -1 i -1 1 -i <o:p></o:p></p><p class=MsoNormal> G6- 2E3/2u 1 -1 -i -1 1 i <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>class, symmetry ops, exp(-i*k*taui)<o:p></o:p></p><p class=MsoNormal> E 12 (+1.00+0.00i)<o:p></o:p></p><p class=MsoNormal> 2C3 8 9 (+1.00+0.00i)<o:p></o:p></p><p class=MsoNormal> 3C2 2 3 6 (+1.00+0.00i)<o:p></o:p></p><p class=MsoNormal> I 1 (+1.00+0.00i)<o:p></o:p></p><p class=MsoNormal>2IC3 4 5 (+1.00+0.00i)<o:p></o:p></p><p class=MsoNormal>3IC2 7 10 11 (+1.00+0.00i)<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>bnd ndg eigval E 2C3 3C2 I 2IC3 3IC2 <o:p></o:p></p><p class=MsoNormal> 1 2 -2.363875 2.00+0.00i 0.97+0.00i 0.00+0.00i 2.00+0.00i 0.97+0.00i 0.00+0.00i ??<o:p></o:p></p><p class=MsoNormal> 9 2 -2.347641 2.00+0.00i 0.97+0.00i 0.00+0.00i 2.00+0.00i 0.97+0.00i 0.00+0.00i ??<o:p></o:p></p><p class=MsoNormal>51 2 -0.580508 2.00+0.00i 1.00+0.00i 0.00+0.00i 2.00+0.00i 1.00+0.00i 0.00+0.00i =G4+<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>My problem is some band (such as 1,9 in the output file) just show ?? instead of correct representation, while some else do right (such as band 51). I realized that the possible reason is some value is “0.97+0i” instead of exact integer (such as 2+0i). I went through the archives but did not find the resolutions. Could anybody help me out of this? Thanks in advance.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Kefeng Wang<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>University of Maryland<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>