[Wien] where can i find the energy to eliminate semicore states

[Jorissen Kevin]

Michael,
a small hint :
each of the wien-programs writes its own scf* file, which is overwritten in each iteration, i.e., case.scf0 for lapw0 etc.  During each iteration they are appended to the master case.scf
If you're looking for something specific and you need only the 'latest' information, sometimes it's easier to check e.g. the top of case.scf1 for those lines marked by Peter, etc.
Especially if you're not very familiar with the scf-file yet, it's easier to browse smaller files.

	-----Oorspronkelijk bericht----- 
	Van: Michael Frotscher [mailto:frotscher at chemie.uni-hamburg.de] 
	Verzonden: vr 10/17/2003 11:31 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] where can i find the energy to eliminate semicore states
	
	

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	Dear Dr. Blaha,
	
	> ->>>      E( 0)=   -3.4675   E(BOTTOM)=   -3.770   E(TOP)=   -3.165  ->>>Ti 3s
	> ->>>      E( 1)=   -1.7250   E(BOTTOM)=   -2.180   E(TOP)=   -1.270  ->>>Ti 3p
	>  ->>>     E( 0)=   -0.7800   E(BOTTOM)=   -0.910   E(TOP)= -200.000 ->>> C 2s
	
	(those were the lines that you marked)
	
	> --->>> So the Ti 3s orbitals are around -3.4 Ry,
	>                  3p                     -1.65
	>               C  2s                     -0.15
	
	I guess I now understand how WIEN treats core, semicore and valence states and of
	course it is my decision which states to treat as which. With those values you stated,
	I understand that setting the cutoff-energy to -1.0 Ry will include Carbon 2s-states
	which therefore are included into the valence shell. But I don't really know how you
	extracted the values you stated above from the scf-file, as I can't find them there.
	
	Sincerely, 
	- --
	Michael Frotscher
	Institute of Inorganic and Applied Chemistry
	University of Hamburg, Germany
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