[Wien] dstart.error

[Gavin Abo]

Are there any WARNING messages when you run 'x nn' on the supercell?

On 12/1/2014 3:58 PM, Sayah Jamal wrote:
>
> 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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