[Wien] case.struct

[Dongwen Zhang]

Dear Kevin,
    Thank you for your help!
    It is much easier to create input files by use of  structGEN since I
 have known the position of all inequivalent atoms. I owes it to the 
wonderful web http://www.exciting.physics.at/links.html.
Regards,
                 D.W.Zhang
                                  September 1,2003
  

Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:
I don't know about any website or database containing wien-formatted struct-files.
However, if you know space group and positions ... well, that's all there is to know, right?
If you play around a little with the structgen, you should be able to work it out.
As for mini, we could think of many uses for it, but I don't think it was meant as an alternative to structgen.  You optimize positions when you don't know them - not when you don't know how to INPUT them.
 
I would, by the way, recommend to sort out your problems with the TiC before going to nonlinear susceptibility in the epsilon phase of Ga-something.
 
Kevin.
 

-----Oorspronkelijk bericht-----
Van: dongwen zhang [mailto:zhangdongwen2000 at yahoo.com.cn] 
Verzonden: zaterdag 30 augustus 2003 6:45
Aan: wien2k
Onderwerp: [Wien] case.struct


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:
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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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