[Wien] gold213.struct
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.ac.be
Thu Sep 16 11:26:36 CEST 2004
> Thanks for the reply. As I have not yet installed WIEN2K_04 in my
> system, can I use the gold231.struct data in WIEN2K_02 to do the
> surface calculations.
Yes, you can. But you will probably have to downgrade to a structure file
with 99 instead of 999 as maximum number of atoms. Take the coordinates from
the file below, and put them into a regular wien2k_02 structure file.
Stefaan
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
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