[Wien] Heusler alloys

Sherif Yehia wien542002 at yahoo.com
Tue Sep 5 12:53:02 CEST 2006


Dear Wien Users
   
    In Heusler alloys  I would like to see if one of the Heusler alloys follow Slater-Pauling curve or not so I need 
   
  1-Total magnetic moment Mt
  2- total valence charge Zt
  3- use Mt= Zt-24  for full Heusler alloys
   
  My question is: we get the  magnetic moment in case.scfm 
   
  i-Which file of Wien has the  Zt?
  ii- How can I  calculate  Zt if It can not be read by Wien.
   
  Thank you for your help 

  
Alessandro Mirone <mirone at esrf.fr> wrote:
  I try to answer myself :
is it because the output of lapw0 is conjugated ?

DO j=1,nkk
WRITE(itapn,2071) (kzz(jx,j),jx=1,3), CONJG(cvalue(j))
ENDDO

this would explain also why in setwar taup is conjugated too.
This makes things coherent althought it is not yet clear to me why potk
in lapw1 is the conjugated of potk in lapw0, may be historical reasons.
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 		
---------------------------------
Get your email and more, right on the  new Yahoo.com 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060905/baaa530f/attachment.html


More information about the Wien mailing list