[Wien] About structure: TbFe2

[Hui Wang]

Dear Wien users:
    I am running wien version wien2k 08_03 on a machine of type Xeon with operating system suse linux, fortran compiler ifort and math libraries mkl.  
    My problem is that how to use w2web to create a correct structure of TbFe2, whose spacegroup is 227_Fd-3m, atom coordinate are:(Fractional coordinates, primitive cell)
 Fe   0.6250000000000000   0.6249999999999999   0.6250000000000000
 Fe   0.6250000000000000   0.6249999999999999   0.1250000000000000
 Fe   0.6250000000000000   0.1250000000000000   0.6250000000000000
 Fe   0.1249999999999998   0.6250000000000000   0.6249999999999999
 Tb   0.0000000000000000   0.0000000000000000   0.0000000000000000
 Tb   0.2499999999999999   0.2500000000000000   0.2500000000000002
    But when I use w2web to create this structure, it is absolutely different from above. And the struct file are :
blebleble                                                   
F   LATTICE,NONEQUIV.ATOMS:  2227_Fd-3m                     
MODE OF CALC=RELA unit=bohr
 13.872480 13.872480 13.872480 90.000000 90.000000 90.000000
ATOM  -1: X=0.62500000 Y=0.62500000 Z=0.62500000
          MULT= 2          ISPLIT= 8
ATOM  -1:X= 0.37500000 Y=0.37500000 Z=0.37500000
Fe         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
ATOM  -2:X= 0.00000000 Y=0.25000000 Z=0.25000000
ATOM  -2:X= 0.25000000 Y=0.25000000 Z=0.00000000
ATOM  -2:X= 0.25000000 Y=0.00000000 Z=0.25000000
Tb         NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 65.0
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
    
    It doesn't look like the structure I am looking for, I tried many times with some other method(such as use cif2struct, it is the same result as it is showed above)and I have no idea what wrong with it. Please help to give some advice on how to create this sturcture in w2web, thank you very much.
    I have browsed the archives AND READ THE USERS GUIDE and the FAQ  pages  Peter  provides, but I couldn't solve my 
problem that way.
    I am looking forward to your reply, thank you.
 
Sincerely
Hui Wang
 

=========================================================
Magnetism and Magnetic Materials Division
Shenyang Materials Science National Laboratory
Institute of Metal Research
Chinese Academy of Sciences
72 Wenhua Road, Shenyang 110016, P. R. China
Tel: +86-24-83978845
PHD: Wanghui
Email: hwang at imr.ac.cn 
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