[Wien] Symmetry of Copper slab with cobalt

[John Appleton]

Dear WIEN users,
 I need the help of an expert on 
 surface calculations with WIEN2k.
 I built a three-layer Cu(111) slab with 
 vacuum corresponding to 7 layers. 
 Each layer contains 4 copper atoms. 
 I put cobalt at a site with fcc symmetry on 
 one side.
 Below are the steps that I went through:
 
 bulk lattice constant  = 6.71 bohr
 NN distance = 4.7447
 Interlayer spacing = 3.874 bohr
 a = b = 2*4.7447 = 9.489  c=9*3.874=34.866 bohr
 alpha=beta=90 gamma=120
 
 Cu1:(0,0,0)
 Cu2:(1/2,0,0)
 Cu3:(0,1/2,0)
 Cu4:(1/2,1/2,0)
 
 Cu5:(1/3,1/6,1/9)
  Cu6:(5/6,1/6,1/9)
  Cu7:(1/3,2/3,1/9)
  Cu8:(5/6,2/3,1/9)
 
 Cu9:(1/3,1/6,2/9)
   Cu10:(5/6,1/6,2/9)
   Cu11:(1/3,2/3,2/9)
   Cu12:(5/6,2/3,2/9)
 
 Co1:(0,0,3.5/9)
 
 But case.struct gives me only 1 symmetry 
 operation. I want to place another cobalt 
 atom on the other side of the slab 
 to get inversion symmetry to speed 
 up the calculations. How do I do that?
 
 Thank you
 
 J. Appleton
 
 ================================================
 cu111
 P   LATTICE,NONEQUIV.ATOMS: 13
 MODE OF CALC=RELA unit=bohr
   9.489000  9.489000 34.866000 90.000000 90.000000120.000000
 ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT= 8
 Cu1        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  -2: X=0.50000000 Y=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT= 8
 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=0.00000000 Y=0.50000000 Z=0.00000000
           MULT= 1          ISPLIT= 8
 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=0.50000000 Y=0.50000000 Z=0.00000000
           MULT= 1          ISPLIT= 8
 Cu4        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  -5: X=0.33333333 Y=0.16666667 Z=0.11111111
           MULT= 1          ISPLIT= 8
 Cu5        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  -6: X=0.83333333 Y=0.16666667 Z=0.11111111
           MULT= 1          ISPLIT= 8
 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=0.11111111
           MULT= 1          ISPLIT= 8
 Cu7        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  -8: X=0.83333333 Y=0.66666667 Z=0.11111111
           MULT= 1          ISPLIT= 8
 Cu8        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  -9: X=0.16666667 Y=0.33333333 Z=0.22222222
           MULT= 1          ISPLIT= 8
 Cu9        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 -10: X=0.66666667 Y=0.33333333 Z=0.22222222
           MULT= 1          ISPLIT= 8
 Cu10       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 -11: X=0.16666667 Y=0.83333333 Z=0.22222222
           MULT= 1          ISPLIT= 8
 Cu11       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 -12: X=0.66666667 Y=0.83333333 Z=0.22222222
           MULT= 1          ISPLIT= 8
 Cu12       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 -13: X=0.00000000 Y=0.00000000 Z=0.38888889
           MULT= 1          ISPLIT= 8
 Co13       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
    1      NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.0000000
  0 1 0 0.0000000
  0 0 1 0.0000000
        1
 
 
 
 
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