[Wien] Heusler Alloys

[Sherif Yehia]

Hello Prof Gerhard Fecher

  Thanks a lot  it work as magic very simple 
Please forgive my ignorance about your papers (just
please send link )
for some reason (cannot be mention) my access to paper
is very limited here
 but for sure I will search for it 


  Thank you again and have a wonderful work

  Sherif Yehia

--- Gerhard Fecher <fecher at uni-mainz.de> wrote:

> Just the wrong positions
> Co on 1/4 1/4 1/4 (second position will be generated
> automatically)
> Ti on 0 0 0 
> Al on 1/2 1/2 1/2
> 
> Do not forget to read my papers !
> 
> Ciao
> Gerhard
> 
> 
> -----Ursprüngliche Nachricht-----
> Von: wien-bounces at zeus.theochem.tuwien.ac.at im
> Auftrag von Sherif Yehia
> Gesendet: Do 27.07.2006 19:13
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Heusler Alloys
>  
> Dear Wien users
> 
> 
>    I  am working on Co2TiAl Heusler alloys L21
> strucutre Lattice constants 11.018 a.u. space group
> 225Fm-3m
> with the (0,0,0) &(1/2,1/2/1/2) for Co
>          (1/4,1/4/1/4) for Ti
>          (3/4,3/4/3/4) for Al
> 
> my question is using structGen (Please see below my
> struct file) I get different position (why) 
> (please  correct me if my stucct file  is wrong)
> 
>  Thank you for your advice
> 
> CoTiAl                                              
>  
>                         
> F   LATTICE,NONEQUIV.ATOMS:  3225_Fm-3m             
>  
>                         
> MODE OF CALC=RELA unit=bohr                         
>  
>                         
>  11.018000 11.018000 11.018000 90.000000 90.000000
> 90.000000                   
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> Al1        NPT=  781  R0=0.00010000 RMT=    2.3000  
> Z: 13.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.50000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> Ti1        NPT=  781  R0=0.00005000 RMT=    2.3000  
> Z: 22.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   3: X=0.25000000 Y=0.25000000 Z=0.25000000
>           MULT= 2          ISPLIT= 2
>        3: X=0.75000000 Y=0.75000000 Z=0.75000000
> Co1        NPT=  781  R0=0.00005000 RMT=    2.3000  
> Z: 27.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   48      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        1
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0 1 0.0000000
>        2
> -1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0-1 0.0000000
>        3
>  1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>        4
>  0 0 1 0.0000000
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>        5
>  0 0 1 0.0000000
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>        6
>  0 0-1 0.0000000
> -1 0 0 0.0000000
>  0 1 0 0.0000000
>        7
>  0 0-1 0.0000000
>  1 0 0 0.0000000
>  0-1 0 0.0000000
>        8
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>  1 0 0 0.0000000
>        9
>  0-1 0 0.0000000
>  0 0 1 0.0000000
> -1 0 0 0.0000000
>       10
>  0 1 0 0.0000000
>  0 0-1 0.0000000
> -1 0 0 0.0000000
>       11
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>  1 0 0 0.0000000
>       12
>  0 1 0 0.0000000
>  1 0 0 0.0000000
>  0 0-1 0.0000000
>       13
>  0-1 0 0.0000000
> -1 0 0 0.0000000
>  0 0-1 0.0000000
>       14
>  0 1 0 0.0000000
> -1 0 0 0.0000000
>  0 0 1 0.0000000
>       15
>  0-1 0 0.0000000
>  1 0 0 0.0000000
>  0 0 1 0.0000000
>       16
>  1 0 0 0.0000000
>  0 0 1 0.0000000
>  0-1 0 0.0000000
>       17
> -1 0 0 0.0000000
>  0 0 1 0.0000000
>  0 1 0 0.0000000
>       18
> -1 0 0 0.0000000
>  0 0-1 0.0000000
>  0-1 0 0.0000000
>       19
>  1 0 0 0.0000000
>  0 0-1 0.0000000
>  0 1 0 0.0000000
>       20
>  0 0 1 0.0000000
>  0 1 0 0.0000000
> -1 0 0 0.0000000
>       21
>  0 0 1 0.0000000
>  0-1 0 0.0000000
>  1 0 0 0.0000000
>       22
>  0 0-1 0.0000000
>  0 1 0 0.0000000
>  1 0 0 0.0000000
>       23
>  0 0-1 0.0000000
>  0-1 0 0.0000000
> -1 0 0 0.0000000
>       24
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>       25
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0-1 0.0000000
>       26
>  1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0 1 0.0000000
>       27
> -1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>       28
>  0 0-1 0.0000000
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>       29
>  0 0-1 0.0000000
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>       30
>  0 0 1 0.0000000
>  1 0 0 0.0000000
>  0-1 0 0.0000000
>       31
>  0 0 1 0.0000000
> -1 0 0 0.0000000
>  0 1 0 0.0000000
>       32
>  0-1 0 0.0000000
>  0 0-1 0.0000000
> -1 0 0 0.0000000
>       33
> 
=== message truncated ===>
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