[xcrysden] rhombohedral bi and xcrysden

[xcrysden@democritos.it]

Hi,

I used the bi.struct file, provided with wien2k source in
example_struct_files directory, in xcrysden(loaded on linux machine) to
generate
k-list file for band structure calculation. It gives the error:

The guessed Bravais lattice type: not-supported ((the XSF's group number is =
7)

The struct file used was:
_________________
Bismut
R   LATTICE,NONEQUIV. ATOMS  1
MODE OF CALC=3DRELA
   8.590000  8.590000 22.415000 90.000000 90.000000 90.000000
ATOM  -1: X=3D0.23400000 Y=3D0.23400000 Z=3D0.23400000
           MULT=3D 2          ISPLIT=3D 4
ATOM  -1: X=3D0.76600000 Y=3D0.76600000 Z=3D0.76600000
Bi         NPT=3D  781  R0=3D0.00001000 RMT=3D    2.8000   Z: 83.0
                     1.000000000.000000000.00000000
                     0.000000001.000000000.00000000
                     0.000000000.000000001.00000000
   12 SYMMETRY OPERATIONS:
  1 0 0 0.0000000
  0 1 0 0.0000000
  0 0 1 0.0000000
        1
-1 0 0 0.0000000
  0-1 0 0.0000000
  0 0-1 0.0000000
        2
  0 0 1 0.0000000
  1 0 0 0.0000000
  0 1 0 0.0000000
        3
  0 0-1 0.0000000
  0-1 0 0.0000000
-1 0 0 0.0000000
        4
-1 0 0 0.0000000
  0 0-1 0.0000000
  0-1 0 0.0000000
        5
  0 1 0 0.0000000
  0 0 1 0.0000000
  1 0 0 0.0000000
        6
  0-1 0 0.0000000
  0 0-1 0.0000000
-1 0 0 0.0000000
        7
  1 0 0 0.0000000
  0 0 1 0.0000000
  0 1 0 0.0000000
       8
  0 0 1 0.0000000
  0 1 0 0.0000000
  1 0 0 0.0000000
        9
  0 0-1 0.0000000
-1 0 0 0.0000000
  0-1 0 0.0000000
       10
  0 1 0 0.0000000
  1 0 0 0.0000000
  0 0 1 0.0000000
       11
  0-1 0 0.0000000
-1 0 0 0.0000000
  0 0-1 0.0000000
       12
I checked the struct files of fcc structure, bcc stucture,
hexagonal
structure, xcrysden correctly identifies the symmetry and gives the
corresponding BZ for selection of k-points.

Is there any thing wrong with the struct file or the xcrysden for =20
rhombohderal lattices with hexagoal lattice constants and rhombohderal =20
positons? I
noticed
that the lattice
constants are hexagonal (as the user manual says) but the angles are
not!!
it should be 90 90 120 instead of 90 90 90 in the bi.struct.

Sahu