[Wien] pb with Au (111)
Benali Ben
kanoun_benali at yahoo.fr
Wed Nov 30 15:45:29 CET 2005
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
-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 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
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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