[Wien] w2web, StructGen

[Rocquefelte]

Dear Zhiyong Zhang,

You should look at the user guide page 40:

"For R lattice use rhombohedral coordinates. (To convert from hexagonal 
into rhombohedral coordinates
use the auxiliary program hex2rhomb, which can be called at a command-line:"

Regards

Xavier



> Dear All, 
>
> I am trying to use w2web to generate structures for Bi2Se3. I chose the space group R-3m and entered the three non-equivalent atoms. However, the generated structure seem to be incorrect as only one of the three equivalent positions of Atom 3 are generated.
>
> Even if I use and upload the the cif file I still got the same structure file. I have included the generated structures below. 
>
> Thanks a lot, 
> Zhiyong 
>
>
> blebleble
> R   LATTICE,NONEQUIV.ATOMS:  3166_R-3m
> MODE OF CALC=RELA unit=bohr
>   7.829135  7.829135 54.114198 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.40080000
>           MULT= 6          ISPLIT= 8
> ATOM  -1:X= 0.00000000 Y=0.00000000 Z=0.59920000
> ATOM  -1:X= 0.00000000 Y=0.40080000 Z=0.00000000
> ATOM  -1:X= 0.00000000 Y=0.59920000 Z=0.00000000
> ATOM  -1:X= 0.40080000 Y=0.00000000 Z=0.00000000
> ATOM  -1:X= 0.59920000 Y=0.00000000 Z=0.00000000
> Bi         NPT=  781  R0=0.00000500 RMT=    1.5100   Z: 83.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.00000001 Y=0.00000000 Z=0.21170000
>           MULT= 6          ISPLIT= 8
> ATOM  -2:X= 0.99999999 Y=0.00000000 Z=0.78830000
> ATOM  -2:X= 0.00000000 Y=0.21170000 Z=0.00000001
> ATOM  -2:X= 0.00000000 Y=0.78830000 Z=0.99999999
> ATOM  -2:X= 0.21170000 Y=0.00000001 Z=0.00000000
> ATOM  -2:X= 0.78830000 Y=0.99999999 Z=0.00000000
> Se         NPT=  781  R0=0.00005000 RMT=    0.8000   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  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 8
> Se         NPT=  781  R0=0.00005000 RMT=    0.8000   Z: 34.0
> 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
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