[Wien] ROTDEF error

saurabh samant saurabhsamant9 at gmail.com
Fri Apr 26 11:31:11 CEST 2013 

Dear Peter Blaha & Wien 2k users,
While doing calculations for spinel ZnAl2O4 (ref. solid state sciences
13 (2011) 1638-1648),
whose struct file I am sending below I got an ROTDEF error in mixer.
error. Plz help.
znal2o4
F   LATTICE,NONEQUIV.ATOMS:  3227_Fd-3m
MODE OF CALC=RELA unit=ang
 15.289969 15.289969 15.289969 90.000000 90.000000 90.000000
ATOM   1: X=0.12500000 Y=0.12500000 Z=0.12500000
          MULT= 2          ISPLIT= 2
       1: X=0.87500000 Y=0.87500000 Z=0.87500000
Zn         NPT=  781  R0=0.00005000 RMT=    2.4000   Z: 30.0
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= 4          ISPLIT= 4
      -2: X=0.50000000 Y=0.75000000 Z=0.75000000
      -2: X=0.75000000 Y=0.75000000 Z=0.50000000
      -2: X=0.75000000 Y=0.50000000 Z=0.75000000
Al         NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 13.0
LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
                     0.4082483 0.7071068 0.5773503
                    -0.8164966 0.0000000 0.5773503
ATOM  -3: X=0.26540000 Y=0.26540000 Z=0.26540000
          MULT= 8          ISPLIT= 4
      -3: X=0.73460000 Y=0.73460000 Z=0.73460000
      -3: X=0.73460000 Y=0.51540000 Z=0.51540000
      -3: X=0.26540000 Y=0.98460000 Z=0.98460000
      -3: X=0.98460000 Y=0.98460000 Z=0.26540000
      -3: X=0.51540000 Y=0.51540000 Z=0.73460000
      -3: X=0.51540000 Y=0.73460000 Z=0.51540000
      -3: X=0.98460000 Y=0.26540000 Z=0.98460000
O          NPT=  781  R0=0.00010000 RMT=    1.2000   Z:  8.0
LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
                     0.4082483 0.7071068 0.5773503
                    -0.8164966 0.0000000 0.5773503
  48      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
-1 0 0 0.00000000
 0 1 0 0.75000000
 0 0 1 0.75000000
      13
 1 0 0 0.00000000
 0-1 0 0.75000000
 0 0-1 0.75000000
      14
 0-1 0 0.75000000
 1 0 0 0.00000000
 0 0-1 0.75000000
      15
 1 0 0 0.00000000
 0 0-1 0.75000000
 0-1 0 0.75000000
      16
 0 0-1 0.75000000
 1 0 0 0.00000000
 0-1 0 0.75000000
      17
 1 0 0 0.75000000
 0 1 0 0.75000000
 0 0-1 0.00000000
      18
-1 0 0 0.75000000
 0 1 0 0.00000000
 0 0-1 0.75000000
      19
 1 0 0 0.75000000
 0 0 1 0.75000000
 0-1 0 0.00000000
      20
-1 0 0 0.75000000
 0 0 1 0.00000000
 0-1 0 0.75000000
      21
 0 1 0 0.00000000
-1 0 0 0.75000000
 0 0-1 0.75000000
      22
 0 0 1 0.00000000
-1 0 0 0.75000000
 0-1 0 0.75000000
      23
 0-1 0 0.75000000
 0 0-1 0.75000000
 1 0 0 0.00000000
      24
 0 0-1 0.75000000
 0-1 0 0.75000000
 1 0 0 0.00000000
      25
 0 0 1 0.75000000
 0 1 0 0.75000000
-1 0 0 0.00000000
      26
 0 1 0 0.75000000
 0 0 1 0.75000000
-1 0 0 0.00000000
      27
 0 1 0 0.75000000
 1 0 0 0.75000000
 0 0-1 0.00000000
      28
 0 0 1 0.75000000
 1 0 0 0.75000000
 0-1 0 0.00000000
      29
 1 0 0 0.75000000
 0 0-1 0.00000000
 0 1 0 0.75000000
      30
-1 0 0 0.75000000
 0 0-1 0.75000000
 0 1 0 0.00000000
      31
 1 0 0 0.75000000
 0-1 0 0.00000000
 0 0 1 0.75000000
      32
-1 0 0 0.75000000
 0-1 0 0.75000000
 0 0 1 0.00000000
      33
 0 0 1 0.75000000
-1 0 0 0.00000000
 0 1 0 0.75000000
      34
 0 1 0 0.00000000
 0 0-1 0.75000000
-1 0 0 0.75000000
      35
 0 1 0 0.75000000
-1 0 0 0.00000000
 0 0 1 0.75000000
      36
 0 0 1 0.00000000
 0-1 0 0.75000000
-1 0 0 0.75000000
      37
 0 0-1 0.75000000
 0 1 0 0.00000000
-1 0 0 0.75000000
      38
 0-1 0 0.75000000
 0 0 1 0.00000000
-1 0 0 0.75000000
      39
 0 0-1 0.00000000
 0 1 0 0.75000000
 1 0 0 0.75000000
      40
 0-1 0 0.00000000
 0 0 1 0.75000000
 1 0 0 0.75000000
      41
 0 0-1 0.75000000
-1 0 0 0.75000000
 0 1 0 0.00000000
      42
 0-1 0 0.75000000
-1 0 0 0.75000000
 0 0 1 0.00000000
      43
 0 0-1 0.00000000
 1 0 0 0.75000000
 0 1 0 0.75000000
      44
 0-1 0 0.00000000
 1 0 0 0.75000000
 0 0 1 0.75000000
      45
 0 1 0 0.75000000
 0 0-1 0.00000000
 1 0 0 0.75000000
      46
 0 0 1 0.75000000
 0-1 0 0.00000000
 1 0 0 0.75000000
      47
-1 0 0 0.00000000
 0 0 1 0.75000000
 0 1 0 0.75000000
      48
------------------------------------------------------------------------------
 'ROTDEF' - no symmetry operation found.
 'ROTDEF' - for jatom, index 2 4
 'ROTDEF' - atomposition of jatom   0.5000000   0.5000000   0.5000000
 'ROTDEF' - atomposition of index   0.5000000   0.7500000   0.7500000

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