[Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Gavin Abo]

See attached.

On 4/6/2020 9:41 PM, Wasim Raja Mondal wrote:
> Gavin, Thank you for reply. I did not get the same plot. Can you 
> please paste here the V2O3.struct file you have used for calculation?
> I think I am doing some symmetry step wrong.
>
>
> thanks
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V2O3                                                                           
R   LATTICE,NONEQUIV.ATOMS:  2 167_R-3c                                        
MODE OF CALC=RELA unit=ang                                                     
  9.371341  9.371341 26.383222 90.000000 90.000000120.000000                   
ATOM  -1: X=0.94382002 Y=0.55618000 Z=0.25000000
          MULT= 6          ISPLIT= 8
      -1: X=0.05617998 Y=0.44382000 Z=0.75000000
      -1: X=0.55618000 Y=0.25000000 Z=0.94382002
      -1: X=0.44382000 Y=0.75000000 Z=0.05617998
      -1: X=0.25000000 Y=0.94382002 Z=0.55618000
      -1: X=0.75000000 Y=0.05617998 Z=0.44382000
O          NPT=  781  R0=0.00010000 RMT=    1.7400   Z:  8.000                 
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.14782999 Y=0.14782999 Z=0.14782999
          MULT= 4          ISPLIT= 4
      -2: X=0.85217001 Y=0.85217001 Z=0.85217001
      -2: X=0.64782999 Y=0.64782999 Z=0.64782999
      -2: X=0.35217001 Y=0.35217001 Z=0.35217001
V          NPT=  781  R0=0.00005000 RMT=    1.9200   Z: 23.000                 
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
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
 0 0-1-0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       2
 0-1 0 0.00000000
 0 0-1-0.00000000
-1 0 0 0.00000000
       3
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0-0.00000000
       4
 0 0 1 0.00000000
 1 0 0-0.00000000
 0 1 0 0.00000000
       5
 1 0 0-0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       6
 0 0-1 0.50000000
 0-1 0 0.50000002
-1 0 0 0.50000002
       7
 0 0 1 0.50000000
 0 1 0 0.49999998
 1 0 0 0.49999998
       8
-1 0 0 0.50000002
 0 0-1 0.50000000
 0-1 0 0.50000002
       9
 0-1 0 0.50000002
-1 0 0 0.50000002
 0 0-1 0.50000000
      10
 0 1 0 0.49999998
 1 0 0 0.49999998
 0 0 1 0.50000000
      11
 1 0 0 0.49999998
 0 0 1 0.50000000
 0 1 0 0.49999998
      12