[Wien] ROT DEF error

[Parnika Das]

Dear Prof Blaha,
   I am trying to calculated EFG for Zr metal doped with Ta.
However, I am having problem in dstart. Even for pure Zr metal
ROT DEF error is coming.
I have attached the struct file.
Please help.
Parnika
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Pure Zr                                                                        
H   LATTICE,NONEQUIV.ATOMS:  1 194_P63/mmc                                     
MODE OF CALC=RELA unit=ang                                                     
  6.107597  6.107597  9.727414 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -1: X=0.00000000 Y=0.00000000 Z=0.50000000
Zr1        NPT=  781  R0=0.00001000 RMT=    1.5000   Z: 40.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       2
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       3
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       4
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0 1 0.00000000
       5
 1-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
       6
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       7
 1-1 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       8
-1 0 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       9
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      10
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      11
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0-1 0.00000000
      12
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
      13
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
      14
 1-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      15
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      16
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0-1 0.00000000
      17
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      18
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      19
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      20
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
      21
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      22
 1-1 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      23
-1 0 0 0.00000000
-1 1 0 0.00000000
 0 0 1 0.00000000
      24

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Pure Zr                                                                        
H   LATTICE,NONEQUIV.ATOMS:  3                                                 
MODE OF CALC=RELA unit=ang                                                     
  6.107597  6.107597 19.454828 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 1          ISPLIT= 4
Zr         NPT=  781  R0=0.00001000 RMT=    1.5000   Z: 40.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 2          ISPLIT= 4
      -2: X=0.00000000 Y=0.00000000 Z=0.75000000
Zr         NPT=  781  R0=0.00001000 RMT=    1.5000   Z: 40.0                   
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=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Ta         NPT=  781  R0=0.00000500 RMT=    2.0000   Z: 73.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       3
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       4
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       5
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0 1 0.00000000
       6
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       7
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
       8
 1-1 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       9
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      10
 1-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      11
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
      12

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