[Wien] Symmetry of Copper slab with cobalt

[John Appleton]

Dear Prof. Blaha,
  Thanks for your suggestion.
  after changing Cu1, Cu2,....... to Cu, I got the case.struct file below. 
  I now have 7 inequivalent atoms compared to 13 in the former case.
  But I am worried. In adsorption calculations is the physics affected 
  if all 12 Cu atoms are inequivalent compared to the case below. I 
  believe with 6 symmetry operations the calculations would be 
  faster as opposed to 1 operation but I don't know if adsorption 
  is the same in using both struct files
   
  Thank you
   
  ============================================================
  cu111
H   LATTICE,NONEQUIV.ATOMS:  7 156 P3m1
             RELA
  9.489000  9.489000 34.866000 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -1: X=0.50000000 Y=0.50000000 Z=0.00000000
      -1: X=0.50000000 Y=0.00000000 Z=0.00000000
Cu1        NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 29.0
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Cu2        NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.11111111
          MULT= 1          ISPLIT= 4
Cu3        NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.83333333 Y=0.66666667 Z=0.11111111
          MULT= 3          ISPLIT= 8
      -4: X=0.33333333 Y=0.16666666 Z=0.11111111
      -4: X=0.83333334 Y=0.16666667 Z=0.11111111
Cu4        NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 29.0
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.16666667 Y=0.83333333 Z=0.22222222
          MULT= 3          ISPLIT= 8
      -5: X=0.16666667 Y=0.33333334 Z=0.22222222
      -5: X=0.66666666 Y=0.83333333 Z=0.22222222
Cu5        NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 29.0
LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
                     0.0000000-0.8660254 0.5000000
  1.0000000 0.0000000 0.0000000
ATOM  -6: X=0.66666667 Y=0.33333333 Z=0.22222222
          MULT= 1          ISPLIT= 4
Cu6        NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.33333333 Y=0.66666666 Z=0.83333333
          MULT= 1          ISPLIT= 4
Co1        NPT=  781  R0=0.00010000 RMT=    2.1500   Z: 27.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   6      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1
 0-1 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000
       2
-1 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       3
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       4
-1 1 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       5
 1 0 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000
       6

   
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