[Wien] cif2struct

[Jorissen Kevin]

Rebecca,
 
*do you have the latest version of cif2struct?  I believe this package has been fixed once or twice in the past
*there are examples in $WIENROOT/SRC_cif2struct/examples which may (or may not) be helpful
*$WIENROOT/SRC_cif2struct/param.inc has a few parameters of which I do not know what they are - but one of them (in my version set to 160 or 190 or so) may be some limit to the number of atoms?
*I can send you a C60 struct file if you like.
 
Good luck,
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Rebecca Nicholls [mailto:rebecca.nicholls at st-catherines.oxford.ac.uk] 
	Verzonden: do 7/15/2004 1:47 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] cif2struct
	
	

	hello everyone
	
	I am having trouble using cif2struct on a certain .cif file.  There should be 240
	atoms in the unit cell (fcc c60), but the .struct file only has 36.  (Each c60 has
	been reduced to 9 atoms.)
	
	I was wondering if anyone has had problems with this before or know of mistakes in
	the .cif file that can cause this to happen.
	
	I have attached the offending .cif file!
	
	best wishes
	
	Rebecca Nicholls 

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