[Wien] (111) surface
Peter Blaha
pblaha at zeus.theochem.tuwien.ac.at
Wed Mar 24 08:50:13 CET 2004
> How to model 111 surface of fcc material ? (e.g. Cu(111) or GaAs(111))
>
> I would like to relax Cu(111) and get the surface electronic structure.
>
> I would also like to make some calculations on Si(111) covered with some
> monolayers.
Here comes a struct file of Gold 111 surface modelled with 23 layers
(Depending on your interest you may not need that many layers).
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/
--------------------------------------------------------------------------
-------------- next part --------------
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
More information about the Wien
mailing list