[Wien] inequivalent atoms

Jorissen Kevin Kevin.Jorissen at ua.ac.be
Mon Sep 1 10:21:10 CEST 2003

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).

	-----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!
	                                                          29 August 2003

	Dongwen Zhang
	National Univ. of  defense Technology
	Changsha City,410073
	Phone: +86-731-4576016
	Email: zhangdongwen2000 at yahoo.com.cn  


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