Dear WIEN2k community:
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: The point group is D3d 12 symmetry operations in 6 classes Table 55 on page 58 in Koster et al [7] Table 42.4 on page 371 in Altmann et al [8] E 2C3 3C2 I 2IC3 3IC2 G1+ A1g 1 1 1 1 1 1 G2+ A2g 1 1 -1 1 1 -1 G3+ Eg 2 -1 0 2 -1 0 G1- A1u 1 1 1 -1 -1 -1 G2- A2u 1 1 -1 -1 -1 1 G3- Eu 2 -1 0 -2 1 0 -------------------------------------------- G4+ E1/2g 2 1 0 2 1 0 G5+ 1E3/2g 1 -1 i 1 -1 i G6+ 2E3/2g 1 -1 -i 1 -1 -i G4- E1/2u 2 1 0 -2 -1 0 G5- 1E3/2u 1 -1 i -1 1 -i G6- 2E3/2u 1 -1 -i -1 1 i class, symmetry ops, exp(-i*k*taui) E 12 (+1.00+0.00i) 2C3 8 9 (+1.00+0.00i) 3C2 2 3 6 (+1.00+0.00i) I 1 (+1.00+0.00i) 2IC3 4 5 (+1.00+0.00i) 3IC2 7 10 11 (+1.00+0.00i) bnd ndg eigval E 2C3 3C2 I 2IC3 3IC2 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 ?? 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 ?? 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+ 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. Kefeng Wang University of Maryland
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