[Wien] Request

[imad khan]

   Dear Wien2k community,
I am working on Spinels cubic compounds, but the problem is the large under
estimation of the bandgap. The follwing is the structure of ZnAl2O4 is it
corect, and my next question is how to optimize the vallue of internal
parametre U in spinel compounds. plz any body help.



Title

F   LATTICE,NONEQUIV.ATOMS:  3 227 Fd-3m

MODE OF CALC=RELA unit=ang

 15.436571 15.436571 15.436571 90.000000 90.000000 90.000000

ATOM  -1: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 4
      -1: X=0.25000000 Y=0.25000000 Z=0.50000000
      -1: X=0.75000000 Y=0.50000000 Z=0.75000000
      -1: X=0.00000000 Y=0.75000000 Z=0.25000000
Al1        NPT=  781  R0=0.00010000 RMT=    1.9200   Z: 13.0

LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
                     0.4082483 0.7071068 0.5773503
                    -0.8164966 0.0000000 0.5773503
ATOM   2: X=0.12500000 Y=0.12500000 Z=0.12500000
          MULT= 2          ISPLIT= 2
       2: X=0.87500000 Y=0.37500000 Z=0.37500000
Zn1        NPT=  781  R0=0.00005000 RMT=    1.7600   Z: 30.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.75000000 Y=0.25000000 Z=0.25000000
          MULT= 8          ISPLIT= 4
      -3: X=0.00000000 Y=0.00000000 Z=0.75000000
      -3: X=0.50000000 Y=0.75000000 Z=0.50000000
      -3: X=0.25000000 Y=0.50000000 Z=0.00000000
      -3: X=0.00000000 Y=0.00000000 Z=0.25000000
      -3: X=0.75000000 Y=0.25000000 Z=0.75000000
      -3: X=0.50000000 Y=0.75000000 Z=0.00000000
      -3: X=0.25000000 Y=0.50000000 Z=0.50000000
O 1        NPT=  781  R0=0.00010000 RMT=    1.5600   Z:  8.0

LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
                     0.4082483 0.7071068 0.5773503
                    -0.8164966 0.0000000 0.5773503
  48      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.75000000
 0-1 0 0.25000000
 0 0 1 0.50000000
       2
-1 0 0 0.25000000
 0 1 0 0.50000000
 0 0-1 0.75000000
       3
 1 0 0 0.50000000
 0-1 0 0.75000000
 0 0-1 0.25000000
       4
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       5
 0 0 1 0.50000000
-1 0 0 0.75000000
 0-1 0 0.25000000
       6
 0 0-1 0.75000000
-1 0 0 0.25000000
 0 1 0 0.50000000
       7
 0 0-1 0.25000000
 1 0 0 0.50000000
 0-1 0 0.75000000
       8
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       9
 0-1 0 0.25000000
 0 0 1 0.50000000
-1 0 0 0.75000000
      10
 0 1 0 0.50000000
 0 0-1 0.75000000
-1 0 0 0.25000000
      11
 0-1 0 0.75000000
 0 0-1 0.25000000
 1 0 0 0.50000000
      12
 0 1 0 0.75000000
 1 0 0 0.25000000
 0 0-1 0.50000000
      13
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      14
 0 1 0 0.25000000
-1 0 0 0.50000000
 0 0 1 0.75000000
      15
 0-1 0 0.50000000
 1 0 0 0.75000000
 0 0 1 0.25000000
      16
 1 0 0 0.75000000
 0 0 1 0.25000000
 0-1 0 0.50000000
      17
-1 0 0 0.50000000
 0 0 1 0.75000000
 0 1 0 0.25000000
      18
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      19
 1 0 0 0.25000000
 0 0-1 0.50000000
 0 1 0 0.75000000
      20
 0 0 1 0.75000000
 0 1 0 0.25000000
-1 0 0 0.50000000
      21
 0 0 1 0.25000000
 0-1 0 0.50000000
 1 0 0 0.75000000
      22
 0 0-1 0.50000000
 0 1 0 0.75000000
 1 0 0 0.25000000
      23
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      24
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
      25
 1 0 0 0.25000000
 0 1 0 0.75000000
 0 0-1 0.50000000
      26
 1 0 0 0.75000000
 0-1 0 0.50000000
 0 0 1 0.25000000
      27
-1 0 0 0.50000000
 0 1 0 0.25000000
 0 0 1 0.75000000
      28
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      29
 0 0-1 0.50000000
 1 0 0 0.25000000
 0 1 0 0.75000000
      30
 0 0 1 0.25000000
 1 0 0 0.75000000
 0-1 0 0.50000000
      31
 0 0 1 0.75000000
-1 0 0 0.50000000
 0 1 0 0.25000000
      32
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      33
 0 1 0 0.75000000
 0 0-1 0.50000000
 1 0 0 0.25000000
      34
 0-1 0 0.50000000
 0 0 1 0.25000000
 1 0 0 0.75000000
      35
 0 1 0 0.25000000
 0 0 1 0.75000000
-1 0 0 0.50000000
      36
 0-1 0 0.25000000
-1 0 0 0.75000000
 0 0 1 0.50000000
      37
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      38
 0-1 0 0.75000000
 1 0 0 0.50000000
 0 0-1 0.25000000
      39
 0 1 0 0.50000000
-1 0 0 0.25000000
 0 0-1 0.75000000
      40
-1 0 0 0.25000000
 0 0-1 0.75000000
 0 1 0 0.50000000
      41
 1 0 0 0.50000000
 0 0-1 0.25000000
 0-1 0 0.75000000
      42
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      43
-1 0 0 0.75000000
 0 0 1 0.50000000
 0-1 0 0.25000000
      44
 0 0-1 0.25000000
 0-1 0 0.75000000
 1 0 0 0.50000000
      45
 0 0-1 0.75000000
 0 1 0 0.50000000
-1 0 0 0.25000000
      46
 0 0 1 0.50000000
 0-1 0 0.25000000
-1 0 0 0.75000000
      47
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      48


Imad Khan
Ph.D Scholar Material Modeling Lab
Hazara University, Pakistan
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