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

[Jorissen Kevin]

Hello Michael,

	-----Oorspronkelijk bericht----- 
	Van: Michael Frotscher [mailto:frotscher at chemie.uni-hamburg.de] 
	Verzonden: do 10/16/2003 10:06 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: RE: [Wien] where can i find the energy to eliminate semicore states
	

	Hello, Wien-ML
	
	Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:
	
	>>but where can i find the energy to eliminate semicore states?
	
	>First make sure your calculation is converged, then check out the energy of
	>the semicore states (e.g., in DOS, by looking at the eigenenergies printed
	>in case.scf1, ...). Then go to case.in1 and raise the lower energy value
	>(last line of the file) to an energy above the energy of the states you want
	>to eliminate. Run lapw1 and lapw2 and you can plot the charge density for
	>valence states only.
	>Hope that works!
	Michael :
	I'm not too sure about that myself; the manual states that the energy states
	of the electron shells can be found in case.scf, from which one can take the
	energy necessary to separate core and valence states. This energy can be
	entered into case.in2 (in eV, if I'm correct here) for generating the
	electron density plots. 

	Kevin :

	You are right, of course.  It would be foolish to run lapw1 again.  One can make the separation just in case.in2, run lapw2 again, and then do the plotting.

	Michael :

	Taking the TiC example, I find:
	
	       1.ATOM      Ti                    4 CORE STATES
	:1S 001: 1S                   -359.620722 Ry
	:2S 001: 2S                    -39.799855 Ry
	:2PP001: 2P*                   -33.429859 Ry
	:2P 001: 2P                    -32.995035 Ry
	
	        2.ATOM      C                     1 CORE STATES
	:1S 002: 1S                    -19.226872 Ry
	
	Firstly, where have the 3s through 4s-states of the Titanium and the
	2s/2p-states of the carbon gone? And what does an energy level of 33 Rydberg
	(i.e. 449 eV) want to tell me?
	

	Kevin :

	This part of case.scf is actually case.scfc, the output of the lcore program, which treats only the core states.  To find  the energy of semicore states, it would be better to look at case.scf2, as you can see in this little example (head of case.scf2) :

	scd.ruca.ua.ac.be> more pbtio3.scf2
	:GMA  : POTENTIAL AND CHARGE CUT-OFF  14.00 Ry**.5
	        Energy to separate semicore and valencestates:  -0.23419

	
	:NOE  : NUMBER OF ELECTRONS          =  50.000

	:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.70230

	 

	Kevin.

	 

	
	 

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