[Wien] Error in Rhombohedral (R3C) positions

[mourad boujnah]

Dear users,

I try to run a calculation of Rhombohedral structure for BiFeO3 with R3C
space group, i specify the positions of the atoms in my structure,  but i
find a mistake of positions "*Does not coincide with space group chosen*".
Your find below the structure of BiFeO3.

Can some one help me Please?


Best Regards

---------------------------------------------------------------------------------

BiFeO3
F   LATTICE,NONEQUIV.ATOMS: 10
MODE OF CALC=RELA unit=ang
 10.639162 10.639162 10.639162 59.990000 59.990000 59.990000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Bi         NPT=  781  R0=0.00000500 RMT=    0.1600   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=0.94695931 Y=0.77320530 Z=0.41586648
          MULT= 1          ISPLIT= 8
Bi         NPT=  781  R0=0.00000500 RMT=    0.1600   Z: 83.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   3: X=0.12806219 Y=0.25647279 Z=0.63978829
          MULT= 1          ISPLIT= 8
Fe         NPT=  781  R0=0.00005000 RMT=    0.1500   Z: 26.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   4: X=0.95019296 Y=0.77179058 Z=0.44385780
          MULT= 1          ISPLIT= 0
Fe         NPT=  781  R0=0.00005000 RMT=    0.1500   Z: 26.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   5: X=0.99520485 Y=0.67491038 Z=0.33577320
          MULT= 1          ISPLIT= 0
O          NPT=  781  R0=0.00010000 RMT=    0.1000   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   6: X=0.07110105 Y=0.36601829 Z=0.66778098
          MULT= 1          ISPLIT= 0
O          NPT=  781  R0=0.00010000 RMT=    0.1000   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   7: X=0.99021536 Y=0.68809328 Z=0.34758299
          MULT= 1          ISPLIT= 0
O          NPT=  781  R0=0.00010000 RMT=    0.1000   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   8: X=0.04657964 Y=0.34289224 Z=0.64963207
          MULT= 1          ISPLIT= 0
O          NPT=  781  R0=0.00010000 RMT=    0.1000   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   9: X=0.24724493 Y=0.37328868 Z=0.63785978
          MULT= 1          ISPLIT= 0
O          NPT=  781  R0=0.00010000 RMT=    0.1000   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM  10: X=0.97856317 Y=0.66464945 Z=0.32036458
          MULT= 1          ISPLIT= 0
O          NPT=  781  R0=0.00010000 RMT=    0.1000   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS



-- 
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: *+212 **677316706*
Email:
*boujnah.mourad at gmail.com <boujnah.mourad at gmail.com>**"Research is to see
what everybody else has seen, and to think what nobody else has thought"*
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