[Wien] pb with Au (111)
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.be
Wed Nov 30 16:04:36 CET 2005
OK, I see. This is an old 'problem', due to the way in which nn was
programmed: in order to decide which atoms are equivalent and which are
not, it looks in its 'near' surroundings. Atoms in the bulk of the slab
have a bulk near environment, and are erroneously considered to be
equivalent. Just neglect the error messages, and do not accept
case.struct_nn. Your case will initialize without further problems (I
verified). If you doubt whether nn works correctly for a given
case.struct, try sgroup as well. You will see that sgroup is perfectly
happy with your original structfile.
For Peter: maybe one can avoid this confusion partly by changing the
message from output as follows:
-----> DO YOU WANT TO USE THE NEW test.struct_nn file (y/n)
(for slabs, nn might propose a wrong alternative for a
correct case.struct.
If your original case.struct produces no errors in sgroup,
you can neglect these error messages by nn)
Stefaan
> Dear Stefan,
>
> I attach to this mail the struct file, the pb is not related to
> case.struct_sgroup .
>
> There is a vaccum between the slabs.
>
> Please can you see it, I have visualize it with xcrysden, I dont see
> any pb.
>
> Thank's for your help
>
>
>
> Au
>
> H LATTICE,NONEQUIV. ATOMS
> 12
> MODE OF
> CALC=RELA
> 5.449970 5.449970117.921870 90.000000
> 90.000000120.000000
> ATOM -1: X=0.66666667 Y=0.33333333 Z=0.58490566
> MULT= 2 ISPLIT= 4
> -1: X=0.33333333 Y=0.66666667 Z=0.41509434
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.33333333 Y=0.66666667 Z=0.62264151
> MULT= 2 ISPLIT= 4
> &nbs! p; -2: X=0.66666667 Y=0.33333333 Z=0.37735849
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> 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=0.00000000 Z=0.66037736
> MULT= 2 ISPLIT= 4
> -3: X=0.00000000 Y=0.00000000 Z=0.33962264
> Au &! nbsp; NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.66666667 Y=0.33333333 Z=0.69811321
> MULT= 2 ISPLIT= 4
> -4: X=0.33333333 Y=0.66666667 Z=0.30188679
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> 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=0.66666667 Z=0.73584906
> MULT= 2 ISPLIT= 4
> -5: X=0.66666667 Y=0.33333333 Z=0.26415094
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.00000000 Y=0.00000000 Z=0.77358491
> MULT= 2 ISPLIT= 4
> -6: X=0.00000000 Y=0.00000000 Z=0.22641509
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.66666667 Y=0.33333333 Z=0.81132075
> MULT= 2 ISPLIT= 4
> -7: X=0.33333333 Y=0.66666667 Z=0.18867925
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.33333333 Y=0.66666667 Z=0.84905660
> MULT= 2 ISPLIT= 4
> -8: X=0.66666667 Y=0.33333333 Z=0.15094340
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -9: X=0.00000000 Y=0.00000000 Z=0.88679245
> MULT= 2 ISPLIT= 4
> -9: X=0.00000000 Y=0.00000000 Z=0.11320755
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> 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=0.92452830
> MULT= 2 ISPLIT= 4
> -10: X=0.33333333 Y=0.66666667 Z=0.07547170
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0 &n! bsp;
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.33333333 Y=0.66666667 Z=0.96226415
> MULT= 2 ISPLIT= 4
> -11: X=0.66666667 Y=0.33333333 Z=0.03773585
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 4
> Au NPT= 781 R0=0.00000500 RMT= 2.6000 Z:
> 79.0
> 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 0.0000000
> -1 1 0 0.0000000
> 0 0-1 0.0000000
> 1
> -1 1 0 0.0000000
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 2
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 3
> -1 1 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 4
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 5
> 0 1 0 0.0000000
> -1 1 0 0.0000000
> 0 0-1 0.0000000
> 6
> 0-1 0 0.0000000
> 1-1 0 0.0000000
> 0 0 1 0.0000000!
> 7
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 8
> 1-1 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 9
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 10
> 1-1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 11
> 1 0 0 0.0000000
> 1-1 0 0.0000000
> 0 0 1 0.0000000
> 12
>
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