[Wien] inequivalent atoms

[Jorissen Kevin]

Atoms are equivalent to wien if
1/ they have the same atomic number (Z)
2/ they have the same chemical environment (i.e., so many neighbours of this type at this particular distance)
3/ their positions (coordinates) are connected through one of the symmetry operations of the system.
 
So, in diamond there is only one inequivalent atom-type, which has two equivalent positions.  In graphite, there are two inequivalent types, each having two equivalent positions (four atoms in total).
 
Kevin.
 

	-----Oorspronkelijk bericht-----
	Van: dongwen zhang [mailto:zhangdongwen2000 at yahoo.com.cn] 
	Verzonden: zaterdag 30 augustus 2003 6:56
	Aan: wien at zeus.theochem.tuwien.ac.at
	Onderwerp: [Wien] inequivalent atoms
	
	
	Dear all,
	    What's the meaning of inequivalent atoms in userguide of wien2k? For example, the two carbon atoms in ptimitive cell of diamond are inequivalent? Anyone would like to give me a exact definition of inequivalent atoms? Thanks in advance!
	Regards,
	                                                         D.W.Zhang
	                                                          29 August 2003
	                                                              
	    


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