[Wien] *** JUNK MAIL *** About structure: TbFe2

[wmppemam at lg.ehu.es]

Dear Hui Wang,

    The space group Fd-3m has two possible standard descriptions that 
differ by the choice of the origin with respect to the symmetry 
operations. According to what you write you are assuming one (the one 
called choice 1), but the program structgen in wien2k is using by default 
the other choice (the so-called choice 2).

*************************************************
J. Manuel Perez-Mato
Fac. Ciencia y Tecnologia,
Universidad del Pais Vasco, UPV
48080 BILBAO,
Spain

tel. +34 946012473
fax. +34 946013500
*************************************************

On Sun, 17 Jan 2010, Hui Wang wrote:

> 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
> =========================================================
>
>