[Wien] charged ions in supercell

[Jorissen Kevin]

I would definitely NOT change Z in the struct-file; by doing so, you will change the atom core.
You could remove the electron from case.inst before running lstart, so the starting density for scf will contain the ion.
Then I would also lower the number of valence electrons at the top of case.in2(c) by one.  This tells the scf programs an electron is 'gone' from your system.
Finally, you may introduce a 'background charge' of -1.0 in case.inm.  This background electron does not influence your results (it's not actually added to the charge density, DOS, ...), but it keeps mixer from renormalizing your electron charge in order to make it equal to the core charge.
 
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Igor Shilov [mailto:ishilov at yahoo.com] 
	Verzonden: ma 11/24/2003 8:35 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] charged ions in supercell
	
	

	Dear WIEN users,
	
	How can I include positive/negative charged ion in the structure?
	For example, I'd like to put one Mn+ or Mn2- atom instead of Si in
	supercell. Is it enough to just change Z number in struct file (before
	or after runing lstart?) or should I change inst file?
	
	Thank you in advice for your suggestions.
	Igor Shilov
	
	
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