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