[Wien] x spaghetti problem for spin-orbit calculation on rhombohedral structure

[iaki island]

Dear All,
I am calculating the bandstructure of TlBiTe2 with spin-orbit coupling
(struct file below). I am trying to calculate the irreducible
representation that each band belongs to and find its character.

The "x spaghetti" calculation has a problem along specific parts of the
Brillouin zone in that it is not able to calculate them. When I try to
calculate the band structure along the reciprocal co-ordinates:

 0.0 0.0 0.0 (Gamma point)
 0.5 0.0 0.0
 0.5 0.0 0.5
 0.0 0.0 0.0 (back to Gamma)

I get the following output from "x spaghetti"  :
-----------------------------------------------------------------
number of k-points read in case.vector=         201
 here          67 C2h
SPAGH END
0.222u 0.149s 0:00.37 97.2% 0+0k 0+0io 0pf+0w
-----------------------------------------------------------------

After this, the spaghetti cannot be calculated.
So there appears to be a problem a k point 67, belonging to the irreducible
representation C2h.
Any ideas why I am having this problem? Any ideas how to solve this? Can I
provide more information? I have searched the archives of this forum with
vanishing success.

Many thanks
II





blebleble

R   LATTICE,NONEQUIV.ATOMS:  3166_R-3m

MODE OF CALC=RELA unit=bohr

  8.554151  8.554151 43.685994 90.000000 90.000000120.000000

ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Tl1+       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 81.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Bi3+       NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.75000000 Y=0.75000000 Z=0.75000000
          MULT= 2          ISPLIT= 4
      -3: X=0.25000000 Y=0.25000000 Z=0.25000000
Te2-       NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 52.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
       2
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       3
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       4
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
       5
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
       6
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
       7
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       8
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       9
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      10
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      11
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      12
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