[Wien] dstart

[Laurence Marks]

You have probably confused Angstroms and Bohr units, your In-Se
distance is 1.54 Angstroms (do "x nn" then read case.outputnn).

2012/3/7 ben amara imen <imen.benamara5 at gmail.com>:
> Hello!!
>   My cristal have a rhonbohedral structure.The dstart file show that there
> are core electrons leak out of MT-sphere . I do the all suggestions :I tryed
> to increase the Rmt taking into account the no overlapping of spheres,  also
> I decrease the core seperation energy ( I fixed it at -9 Ry), but the
> problem still .
>
>
> The file case.struct is the following:
> InSe
> R   LATTICE,NONEQUIV.ATOMS:
> 4166_R-3m
> MODE OF CALC=RELA
> unit=ang
>   7.558908  7.558908 47.847885 90.000000
> 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 4
> In         NPT=  781  R0=0.00001000 RMT=    1.4000   Z:
> 49.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.11111114 Y=0.11111114 Z=0.11111114
>           MULT= 2          ISPLIT= 4
>       -2: X=0.88888886 Y=0.88888886 Z=0.88888886
> In         NPT=  781  R0=0.00001000 RMT=    1.4000   Z:
> 49.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.82810000 Y=0.82810000 Z=0.82810000
>           MULT= 2          ISPLIT= 4
>       -3: X=0.17190000 Y=0.17190000 Z=0.17190000
> Se         NPT=  781  R0=0.00005000 RMT=    1.2000   Z:
> 34.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.61650000 Y=0.61650000 Z=0.61650000
>           MULT= 2          ISPLIT= 4
>       -4: X=0.38350000 Y=0.38350000 Z=0.38350000
> Se         NPT=  781  R0=0.00005000 RMT=    1.2000   Z:
> 34.0
> 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 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        1
> -1 0 0 0.00000000
>  0 0-1 0.00000000
>  0-1 0 0.00000000
>        2
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0-1 0.00000000
>        3
>  0 0-1 0.00000000
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>        4
>  0-1 0 0.00000000
>  0 0-1 0.00000000
> -1 0 0 0.00000000
>        5
>  0 0-1 0.00000000
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>        6
>  0 0 1 0.00000000
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>        7
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>  1 0 0 0.00000000
>        8
>  0 0 1 0.00000000
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>        9
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>       10
>  1 0 0 0.00000000
>  0 0 1 0.00000000
>  0 1 0 0.00000000
>       11
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>       12
> Can you help me please! Thanks in advance
>
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi