"fixing" hand-made struct files [Re: [Wien] Modify thesupercell-structure file!]

[Jorissen Kevin]

I have a comment to this :
sgroup may change the lattice to CXZ (CXY ...).  If you accept its output automatically, you take the risk of getting the infamous CXZ-bug ...
A partial solution could be not to accept the output of sgroup if it suggests CXZ and if NAT doesn't change.  If it does, I can still break the equivalency in the original lattice, but that may be more difficult to implement into your script.
 
Kevin.
 
 

	-----Oorspronkelijk bericht----- 
	Van: Steven Homolya [mailto:Steven.Homolya at spme.monash.edu.au] 
	Verzonden: di 10/21/2003 1:22 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: "fixing" hand-made struct files [Re: [Wien] Modify thesupercell-structure file!]
	
	

	Maybe this will help (??):
	
	It's easy to fix up hand made struct files using wien2k utilities nn,
	sgroup and symmetry:
	
	1) run nn; if any changes, copy case.struct_nn to case.struct
	2) run sgroup, copy case.struct_sgroup to case.struct
	3) run symmetry, copy case.struct_st to case.struct
	
	I've attached a simple bash script I use to do this on a regular basis.
	
	You just run it in your case directory to have your struct file "fixed"
	(with hand-made struct file copied to case.struct).
	
	Then proceed with init_lapw as per usual.
	
	Good luck,
	
	Steve
	
	PS. Of course, you must have the atoms in the correct positions in the
	hand-made struct file. But you don't need to worry about symmetry and
	equivalences. sgroup and symmetry are very clever programs and make it
	sooo much easier to produce struct files.
	
	Another tip (though I think I'm just repeating what Stefaan said): Inspect
	your hand made struct file graphically in xcrysden. Also: Run xcryusden
	from the command line and watch for any warnings at the terminal (like for
	e.g. multiple atoms at the same site).
	
	--
	Steven Homolya
	School of Physics and Materials Engineering
	Monash University, VIC 3800
	Australia
	Tel: +61 3 9905 3694
	Fax: +61 3 9905 3637
	

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