[Wien] parity analysis of bands

[Kefeng Wang]

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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