[Wien] how to calculate the ion-doped semiconductor

[Jorissen Kevin]

Did you set occupation numbers to zero in case.inst (= best way), or did you delete lines?  If you did the latter, you also have to change the numbers on the first line for each atom : the number after the name of the configuration specifies the number of orbitals listed below (see UG).
 
You can also initialize with a neutral cell (or take the converged density from the neutral system, if they are otherwise equal) and start from that.  I do this myself eg. for ELNES core hole calculations.  It depends on which initial charge density you expect to lead you best to the desired density of the new system.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Yushan Wang [mailto:wys at UDel.Edu] 
	Verzonden: vr 7/9/2004 3:56 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: RE: [Wien] how to calculate the ion-doped semiconductor
	
	

	Dear Dr,
	many thanks for your reply, but, after removing three electrons in the
	.inst file, the initiation can not pass the " x lstart". do you know why?
	
	yushan
	
	_______________________________________________
	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: 4498 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040709/4077c9d5/attachment.bin