[Wien] dstart.error

[Sayah Jamal]

Dear Peter Blaha
<https://www.mail-archive.com/search?l=wien%40zeus.theochem.tuwien.ac.at&q=from:%22Peter+Blaha%22>

 I mad SUPERCELL Li0,5TiO2 and When I
try to run the x dstart appears the error:
ROTDEF – Error
0.0u 0.0s 0:00.05 0.0% 0+0k 1728+16io 8pf+0w
and dstart.error
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
0.2500000 0.5000000 0.5000000

and  case.struct
tio2 tio2
P LATTICE,NONEQUIV.ATOMS: 5
MODE OF CALC=RELA unit=ang
17.453518 8.726759 5.597371 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-1: X=0.25000000 Y=0.50000000 Z=0.50000000
Ti NPT= 781 R0=0.00005000 RMT= 1.0800 Z: 22.0
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=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-2: X=0.75000000 Y=0.50000000 Z=0.00000000
Ti NPT= 781 R0=0.00005000 RMT= 1.0800 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.34750000 Y=0.69500000 Z=0.00000000
MULT= 4 ISPLIT= 8
-3: X=0.15250000 Y=0.30500000 Z=0.00000000
-3: X=0.40250000 Y=0.19500000 Z=0.50000000
-3: X=0.09750000 Y=0.80500000 Z=0.50000000
O NPT= 781 R0=0.00010000 RMT= 0.9600 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 -4: X=0.84750000 Y=0.69500000 Z=0.00000000
MULT= 4 ISPLIT= 8
-4: X=0.65250000 Y=0.30500000 Z=0.00000000
-4: X=0.90250000 Y=0.19500000 Z=0.50000000
-4: X=0.59750000 Y=0.80500000 Z=0.50000000
O NPT= 781 R0=0.00010000 RMT= 0.9600 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 -5: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Li NPT= 781 R0=0.00010000 RMT= 1.0200 Z: 3.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 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 1 0 0.00000000
0 0 1 0.00000000
2
help me thank you
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