[Wien] w2web, StructGen

[Zhiyong Zhang]

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