[Wien] Heusler alloys

Sherif Yehia wien542002 at yahoo.com
Tue Aug 14 20:45:47 CEST 2007


   Dear Users and experts 

 I am trying to use Wien2k  to plot spin density map for Heusler alloys Co2FeGa in the (110) Plane . The structure file with position for Co on 1/4 1/4 ¼ and Co on 3/4 3/4 ¾   Fe 0 0 0 and Ga 1/2 1/2 1/2.
  I know I should see 13 atoms (9 cobalt ,2 Fe and 2 Ga). 
     May be  I don’t understand what number should I put in Co2FeGa.in5 to get the 13 atoms in that plane. I tried the xcryden to generate the case.in5. Again it did not work. (my little  experience with this program).
   
  I am asking kindly our expert in the subject to direct me to figure out the needed  number for  Co2FeGa.in5 to plot spin map in the (110) plane. 
   
  Specifically as in user guide for case.in5
  1- line one   ---?   ----?   ---?   ---  (origin of plot (x,y,z, denominator)
  2- line two   ---?   ----?   --- ?  --- ( x-end of plot) 
  3- line three  ---?   ----?   --- ?  --- ( y-end of plot) 
   
  Thank you,
  Sherif Yehia
   

       
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