[Wien] lstart

[Rocquefelte]

The problem is not here. You have a problem in your structure file.
I remind you that in the case of a rhombohedral system, you should use 
the hexagonal lattice parameters and the rhombohedral coordinates.

For the moment, the structure you have generated contains very very 
short In-Se distances (1.54 angström).
Such distances are not reasonable between In and Se ... As a consequence 
you have very small RMT(In) = 1.4 bohr! It should be definitely bigger 
for Indium.

Check carefully your structure file and check the bond distances in the 
case.outputnn file. You will avoid problems such as the present one.

Regards

Xavier


On 03/07/2012 02:57 PM, ben amara imen wrote:
>
>
> 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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