[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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