[Wien] Spacegroup issue

[Jorissen Kevin]

The lattice type (H for hexagonal or R for rhombohedral) determines what you really have.  All the rest is just some rules about how to input things.
So yes, you really have a rhombohedral cell, although it's not very obvious by looking at the input.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Michael Frotscher [mailto:frotscher at chemie.uni-hamburg.de] 
	Verzonden: vr 11/14/2003 1:42 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] Spacegroup issue
	
	

	-----BEGIN PGP SIGNED MESSAGE-----
	Hash: SHA1
	
	Dear Kevin,
	
	> In WIEN, a rhombohedral system (ie one with a R space group) is specified
	> with 'R' lattice, hexagonal lattice constants, and rhombohedral atom
	> coordinates.  This is very stupid, but that's the way it is.
	
	Thanks, I guess I have to live with it. Do you (or Peter) know how the cell is
	defined then? If I use the lattice parameters for the hexagonal cell and the
	atom positions for the rhombohedral setup, I have the large unit cell (3
	times larger than the rhombohedral one) but with too few atoms in it. Or is
	that to be neglected because WIEN fixes this internally?
	
	Sincerely,
	- --
	Michael Frotscher
	Institute of Inorganic and Applied Chemistry
	University of Hamburg, Germany
	-----BEGIN PGP SIGNATURE-----
	Version: GnuPG v1.2.2-rc1-SuSE (GNU/Linux)
	
	iD8DBQE/tM3O/f+kgY+d9bQRAg22AJ9mXfgJpKuU5u4ko0/H3rHKSosOogCfVLJi
	lRKC1Mk0yO4abtcjIFlJSLY=
	=SDOb
	-----END PGP SIGNATURE-----
	
	
	_______________________________________________
	Wien mailing list
	Wien at zeus.theochem.tuwien.ac.at
	http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	
	

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 4990 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20031114/06cfc579/attachment.bin