[Wien] How to run init_lapw for supercell?

[Jorissen Kevin]

maybe the answer is even simpler :
the 'big' structure is in case_super.struct.  So you'd have to copy that file to case.struct before you run init.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Stefaan Cottenier [mailto:Stefaan.Cottenier at fys.kuleuven.ac.be] 
	Verzonden: do 11/13/2003 1:32 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] How to run init_lapw for supercell?
	
	

	> I have constructed a supercell 2*2*2 using 'x supercell'. This has created
	> a struct file.
	> From this point if i run init_lapw, the struct file being used is
	> the old struct file and not the one generated by the supercell
	> program. How do I run init_lapw such that the new supercell
	> struct file is used??
	
	For sure you have a reason why you want to use a supercell (introducing an
	impurity, a vacancy, an interstitial, ...). After 'x supercell' you have to
	put e.g. the impurity in the cell (which breaks the symmetry). If not,
	sgroup will detect that your supercell contains more atoms than needed, and
	will reduce it to the smaller cell again.
	
	Stefaan
	
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