[Wien] error dstart in sm-structure in hexagonal axes

[Stefaan Cottenier]

> I want to run sm metal in hexagonal axes, as Prof. Cottenier said, the
> file struct should be as below;

You asked for the hexagonal information -- which you got. This does 
define the correct lattice, and wien2k can read/understand this, but 
cannot work with such a structure file as such. As said before (see 
usersguide), for rhombohedral lattices you have to give the hexagonal 
lattice constant but rhombohedral coordinates. During init_lapw, sgroup 
will make this conversion for you. If you accept its suggestion (which 
has only 3 atoms), dstart will run fine.

Stefaan


>
> H   LATTICE,NONEQUIV.ATOMS   2  166 R-3m
> MODE OF CALC=RELA unit=bohr
>    6.856115  6.856115 49.573186 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 3          ISPLIT=15
>        -1: X=0.66666667 Y=0.33333333 Z=0.33333333
>        -1: X=0.33333333 Y=0.66666667 Z=0.66666667
> Sm         NPT=  781  R0=.000010000 RMT=   2.50000   Z:  62.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.22222222
>            MULT= 6          ISPLIT=15
>        -2: X=0.66666667 Y=0.33333333 Z=0.55555556
>        -2: X=0.33333333 Y=0.66666667 Z=0.88888889
>        -2: X=0.00000000 Y=0.00000000 Z=0.77777778
>        -2: X=0.66666667 Y=0.33333333 Z=0.11111111
>        -2: X=0.33333333 Y=0.66666667 Z=0.44444444
> Sm         NPT=  781  R0=.000010000 RMT=   2.50000   Z:  62.00000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>     0      NUMBER OF SYMMETRY OPERATIONS
>
>
> I make this structure, but when i initialized it, the new error in
> dstart is obsearved as
> Error in DSTART
>   'ROTDEF' - no symmetry operation found.
>   'ROTDEF' - for jatom, index   1   2
>   'ROTDEF' - atomposition of jatom   0.0000000   0.0000000   0.0000000
>   'ROTDEF' - atomposition of index   0.6666667   0.3333333   0.3333333
> Please let me know, how can i solve it?
>
>
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