[Wien] inequivalent atoms

[Dongwen Zhang]

Dear  Kevin,
    Thank you for your patient explanation to 
the definition of  (in)equivanent atoms to WIEN2K! 
    Now I give the following definition:
Equivalent atoms mean isoelectronic atoms 
position of which can be transfered each other by 
spacegroup operation of the crystal ?
Is it right ?

Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:
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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Dongwen Zhang
National Univ. of  defense Technology
Changsha City,410073
P.R.C.
Phone: +86-731-4576016
Email: zhangdongwen2000 at yahoo.com.cn  
 WWW:
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--------------------------------------------------------------------------
Dongwen Zhang
National Univ. of  defense Technology
Changsha City,410073
P.R.C.
Phone: +86-731-4576016
Email: zhangdongwen2000 at yahoo.com.cn  
 WWW:
--------------------------------------------------------------------------





---------------------------------
Do You Yahoo!?
启用电邮帐号，领会雅虎通[身临其境聊电影]的动感魅力，还有网络摄像头+雅虎通收音机等你来拿
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