[Wien] irrep error for symmorphic space group

[Kefeng Wang]

Dear wien2k users and developers,

 

I tried to use irrep to analysis the parity of bands. But I got error saying
"trsym:cannot find class" and the outputirso file is following:

 

****************************************************************************
****

 

 

knum =  1    kname= GAMMA         

k = 0.000000 0.000000 0.000000

 

       The point group is Th 

       24 symmetry operations in  8 classes

       Table 79   on page  86 in Koster  et al [7]

       Table 72.4 on page 633 in Altmann et al [8]

 

                   E   3C2   4C3   4C3-    I  3IC2  4IC3  4IC3-


       G1+   Ag    1     1     1     1     1     1     1     1  

       G2+  1Eg    1     1     e     e*    1     1     e     e* 

       G3+  2Eg    1     1     e*    e     1     1     e*    e  

       G4+   Tg    3    -1     0     0     3    -1     0     0  

       G1-   Au    1     1     1     1    -1    -1    -1    -1  

       G2-  1Eu    1     1     e     e*   -1    -1    -e    -e* 

       G3-  2Eu    1     1     e*    e    -1    -1    -e*   -e  

       G4-   Tu    3    -1     0     0    -3     1     0     0  

       --------------------------------------------------------

       G5+   E1/2g 2     0     1     1     2     0     1     1  

       G6+  1F3/2g 2     0     e     e*    2     0     e     e* 

       G7+  2F3/2g 2     0     e*    e     2     0     e*    e  

       G5-   E1/2u 2     0     1     1    -2     0    -1    -1  

       G6-  1F3/2u 2     0     e     e*   -2     0    -e    -e* 

       G7-  2F3/2u 2     0     e*    e    -2     0    -e*   -e  

       e=exp(2pi*i/3)

 

       labeling of IRs can change due to choice of 

       symmetry axes: G2 <;->; G3 and G6 <;->; G7       

 

 

class, symmetry ops, exp(-i*k*taui)

   E   21                       (+1.00+0.00i)

3C2    1 13 18                 (+1.00+0.00i)

4C3    2  3 14 15 16 17 19 20  (+1.00+0.00i)
(+1.00+0.00i)

   I    4                       (+1.00+0.00i)

3IC2    7 12 24                 (+1.00+0.00i)

4IC3    5  6  8  9 10 11 22 23  (+1.00+0.00i)
(+1.00+0.00i)

 

bnd ndg  eigval     E         3C2         4C3   trsym:cannot find class

 

 

I went through the archive, and found this usually happens in the case of
the k point in the BZ surface of nonsymmorphic space group. But my structure
have 204 Im-3 space group and is symmorphic as indicated by x symmetry. Also
I was trying to analysis the GAMMA point which is the center of BZ. But I do
found that the k point which is not special point works well with irrep.
Another point is there are several exponential in the table above instead of
simple value. Could anyone tell me what's the reason of this error?

 

Thanks a lot for your effort in advance.

 

Best

Kefeng Wang

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