[Wien] error dstart in sm-structure in hexagonal axes

[negin kamali]

Dear Wien2k Users,

I want to run sm metal in hexagonal axes, as Prof. Cottenier said, the file struct should be as below;


H   LATTICE,NONEQUIV.ATOMS   2  166 R-3m
MODE OF CALC=RELA unit=bohr 6.856115  6.856115 49.573186 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 3          ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.33333333 -1: X=0.33333333 Y=0.66666667 Z=0.66666667
Sm         NPT=  781  R0=.000010000 RMT=   2.50000   Z:  62.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.22222222 MULT= 6          ISPLIT=15 -2: X=0.66666667 Y=0.33333333 Z=0.55555556 -2: X=0.33333333 Y=0.66666667 Z=0.88888889 -2: X=0.00000000 Y=0.00000000 Z=0.77777778 -2: X=0.66666667 Y=0.33333333 Z=0.11111111 -2: X=0.33333333 Y=0.66666667 Z=0.44444444
Sm         NPT=  781  R0=.000010000 RMT=   2.50000   Z:  62.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0      NUMBER OF SYMMETRY OPERATIONS
I make this structure, but when i initialized it, the new error in dstart is obsearved as
Error in DSTART
 'ROTDEF' - no symmetry operation found.
 'ROTDEF' - for jatom, index   1   2                                           
 'ROTDEF' - atomposition of jatom   0.0000000   0.0000000   0.0000000          
 'ROTDEF' - atomposition of index   0.6666667   0.3333333   0.3333333  

Please let me know, how can i solve it?
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