[Wien] Error in Rotdef again....

[Georg Eickerling]

Dear Wien Users,

I am trying to set up a calculation on a compound with spacegroup Cmc21 (see 
the attached struct file). Everything works fine (including sgroup and 
symmetry). But when I run dstart I get this error message:

 'ROTDEF' - no symmetry operation found.
 'ROTDEF' - for jatom, index 2 5                                               
 'ROTDEF' - atomposition of jatom   0.8075200   0.8941700   0.8777100          
 'ROTDEF' - atomposition of index   0.1924800   0.8941700   0.8777100  

Which, as has been said here several times before, is likely to be caused by a 
mistake in the struct-file. But the structure looks fine in xcrysden, the 
only hint that something is wrong might be this warning in outputs:

this is operation           3   in struct file
          WARNING !!!!
 transl. differs:    0.0000    0.0000    0.0000       0.0000    0.0000   
0.5000

I am currently using WIEN2k_03 (Release 18/01/2003).

Thank you for any hints.

Georg Eickerling
-------------- next part --------------
MTO                                                                            
CXY LATTICE,NONEQUIV.ATOMS:  636_Cmc21                                         
MODE OF CALC=RELA unit=ang                                                     
 13.952628 19.483632  9.464565 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.82781000 Z=0.75000000
          MULT= 2          ISPLIT= 8
      -1: X=0.00000000 Y=0.17219000 Z=0.25000000
Re         NPT=  781  R0=0.00000500 RMT=    1.7000   Z: 75.0                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -2: X=0.80752000 Y=0.89417000 Z=0.87771000
          MULT= 4          ISPLIT= 8
      -2: X=0.19248000 Y=0.10583000 Z=0.37771000
      -2: X=0.19248000 Y=0.89417000 Z=0.87771000
      -2: X=0.80752000 Y=0.10583000 Z=0.37771000
O          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.82289000 Z=0.41028000
          MULT= 2          ISPLIT= 8
      -3: X=0.00000000 Y=0.17711000 Z=0.91028000
O          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  8.0                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -4: X=0.00000000 Y=0.63659000 Z=0.87146000
          MULT= 2          ISPLIT= 8
      -4: X=0.00000000 Y=0.36341000 Z=0.37146000
C          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  6.0                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -5: X=0.00000000 Y=0.63445000 Z=0.08736000
          MULT= 2          ISPLIT= 8
      -5: X=0.00000000 Y=0.36555000 Z=0.58736000
H          NPT=  781  R0=0.00010000 RMT=    0.5000   Z:  1.0                   
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -6: X=0.12155000 Y=0.58984000 Z=0.79063000
          MULT= 4          ISPLIT= 8
      -6: X=0.87845000 Y=0.41016000 Z=0.29063000
      -6: X=0.87845000 Y=0.58984000 Z=0.79063000
      -6: X=0.12155000 Y=0.41016000 Z=0.29063000
H          NPT=  781  R0=0.00010000 RMT=    0.5000   Z:  1.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   4      NUMBER OF 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
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.5000000
       3
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.5000000
       4