[Wien] Irrep output file

[Md. Fhokrul Islam]

Dear users,

I am trying to extract irreducible representation of eigenvalues. I have obtained the case.outputirso and case.irrepso files. But I am not sure if I understood these files correctly. The Ci point group has two irreducible representations as listed in the file but many of the eigenstates are labelled by "??". Am I doing anything wrong? The bands 105 -108 are four-fold degenerate with irrep of the double group G2+, G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what are the complex numbers under operators E and I?


Case. outputirso:

       The point group is Ci
       2 symmetry operations in  2 classes
       Table  6   on page  32 in Koster  et al [7]
       Table 11.4 on page 138 in Altmann et al [8]

                           E     I
       G1+   A1g    1     1
       G1-    A1u    1    -1
       --------------------
       G2+  A1/2g  1     1
       G2-   A1/2u  1    -1


class, symmetry ops, exp(-i*k*taui)
   E    2             (+1.00 0.00i)
    I    1             (+1.00 0.00i)

bnd ndg  eigval     E                   I
  1  2 -4.675588 1.99+0.00i -1.99-0.00i  ??
  3  2 -4.675572 1.99-0.00i   1.99-0.00i  ??
  5  2 -4.674606 1.98-0.00i  -1.98+0.00i ??
...
...
 97  4 -4.261267 3.97+0.00i -0.00-0.00i  ??
101  4 -4.261167 3.99-0.00i  0.01+0.00i  ??
105  4 -4.260795 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
109  4 -4.259344 3.99-0.00i  0.00+0.00i ??
113  4 -4.258747 4.00+0.00i  0.00-0.00i =G2+ + G2+ + G2- + G2-
117  4 -4.258715 4.00-0.00i  0.00+0.00i =G2+ + G2+ + G2- + G2-
121  4 -2.333313 3.90-0.00i -0.01-0.00i ??
125  4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
129  4 -2.332321 3.93+0.00i -0.02+0.00i ??

The corresponding bands in the case.irrepso file:
....
       104         4  -4.261165    0  0    0  0    0  0    0  0
       105         4  -4.260795    2  1    2  1   -2  1   -2  1
       106         4  -4.260795    2  1    2  1   -2  1   -2  1
       107         4  -4.260791    2  1    2  1   -2  1   -2  1
       108         4  -4.260791    2  1    2  1   -2  1   -2  1
       109         4  -4.259344    0  0    0  0    0  0    0  0
       110         4  -4.259344    0  0    0  0    0  0    0  0
....

What are the numbers in column 4-7?

Thanks,
Fhokrul

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