[Wien] case.struct

[dongwen zhang]

Dear wien2k users,
    wien2k can be used to calculate the properties of bulk crystal. As the first and most difficult step, we must create input file case.struct. Now I'm studing the noliear susceptibilities of GaSe epsilon phase, but I have great trouble in creating the master input file. Exploring over the internet,
I know its all lattice parameters and spacegroup. Yet I'm confusing with the atom posotions.Is there any better method to get these nessary information? Would you like to tell me your suggestions, professional website or special literature? 
     May be mini can determin the atom positions from  an arbitrary beginning position?
     Thank you for your help in advance!
Regards,
                          D.W.Zhang
                              August 29 2003



--------------------------------------------------------------------------
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20030830/4a8f0d07/attachment.html