[Wien] Question on symmetry

[Sherif Yehia]

 Dear wien users
      
   I am trying to study SmCo4B which crystallizes in
the CeCoB type. It has 
   two Sm atoms at (0,0,0) and (0,0,1/2) : eight Co
atoms at 
  (1/3,2/3,0) ,(1/2,0,0.287) and two B atoms at
(1/3,2/3,1/2) lattice 
   parameters a=9.46 A and c= 12.97 A space group
191P6/mmm.
	
	I would like  to calculate anisotropy energy so I
have to do spin orbit 	calculation with magnetization
along (001) and (100) directions

My questions are

1- Why the number of inequivalent atoms when
magnetization in 
   001 direction is different than 100 direction.

2- The spin-orbit reduces the number of symmetry
operations 
   from 24 to 8.when one go from 001 to 100 direction.
   In that case do I have new space group? If so Can
wien2k 
   detect the new possible change in structure and the
new space group.
	   

	Thanks all for your kind help and advice
	
	with my best regards  and happy new year 
	    
	 


	
		
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