[Wien] how to calculate the ion-doped semiconductor

[Jorissen Kevin]

During initialization, remove the three electrons from the Nd entry in case.inst.
Check case.in2 (on the second line is the number of valence electrons - it should be three less than the neutral system).  Introduce a background of -3.0 in case.inm.
You may have to choose some parameters more carefully than in the neutral case in order to achieve convergence.
I think that's all.
 
Good luck,
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Yushan Wang [mailto:wys at UDel.Edu] 
	Verzonden: do 7/8/2004 10:05 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] how to calculate the ion-doped semiconductor
	
	


	Dear users,
	who have some experience to calculate, for instance the Nd(+3) dopen ZnO.
	we really have calculated the Nd doped ZnO. I have no idea of how to
	change the related input files for the ion involved calculation.
	your help would be highly appreciaed.
	
	yushan
	
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