[Wien] case.struct

[Jorissen Kevin]

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


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	Dongwen Zhang
	National Univ. of  defense Technology
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