[Wien] Symmetry of Copper slab with cobalt
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Sep 15 07:27:34 CEST 2006
You named your atoms Cu1, Cu2,....
This tells the symmetry programs that you WANT these atoms to be
non-equivalent and thus you force only one sym.op.
> 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
>
>
>
>
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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