[Wien] valence energies

[Jorissen Kevin]

Hi,
 
top and bottom of a band are only searched for when the corresponding line in case.in1 has a nonzero 'search' value (instead of eg. 0.001 or 0.0005); in that case lapw1 chooses as a linearization energy for the basis set the energy that is (or looks like) the centre of the band.  If no search is allowed (0.000), then it simply takes the linearization energy that you have put into case.in1.
These energies that you cite are no eigenenergies of your system!  They are values for the linearization energies, that may be chosen by considering the eigenenergies calculated earlier.
So that's why only for some cases this energy is printed.
 
To get the energy of your states anyway, look at the (local, partial) DOS or at the eigenvalues printed for the first k-point in case.scf1.
 
What do you mean by 'showing 0 Ryd in analysis'?  H has no core states, and I suppose from what you say that Li doesn't either (?), so of course there will be no core state energies, since there are only valence states.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Michael Gurnett [mailto:michael.gurnett at kau.se] 
	Verzonden: vr 11/7/2003 5:34 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] valence energies
	
	
	I know this topic was discussed previously, but I'm a little confused
	 
	I have a system containing Ge, Li and H atoms. In the case of Ge the cutoff energy is such that the 3d, 4s and 4p electrons are treated as valence electrons. Looking in the scf1 file I find
	 
	ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ge1       
	          OVERALL ENERGY PARAMETER IS    0.3000
	          OVERALL BASIS SET ON ATOM IS LAPW
	          E( 2)=   -1.7550   E(BOTTOM)=   -1.950   E(TOP)=   -1.560
	             APW+lo
	          E( 2)=    0.3000
	             LOCAL ORBITAL
	          E( 0)=    0.3000
	             APW+lo
	          E( 1)=    0.3000
	             APW+lo
	
	if the 3d electrons have an energy of -1.7550, where are the energies for the 4s and 4p electrons. Also where is the split of the 3d electrons. 
	 
	With the chosen cutoff energy, analysis in w2web is reporting 0 ryd for all H and Li atoms, and in the scf1 file for H
	 
	          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  H 1       
	          OVERALL ENERGY PARAMETER IS    0.3000
	          OVERALL BASIS SET ON ATOM IS LAPW
	          E( 0)=    0.3000
	             APW+lo
	 
	so where do I find the 1S energies
	 
	Li is similar 0 ryd for core and
	 
	          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Li1       
	          OVERALL ENERGY PARAMETER IS    0.3000
	          OVERALL BASIS SET ON ATOM IS LAPW
	          E( 0)=    0.3000
	             APW+lo
	          E( 0)=   -3.5225   E(BOTTOM)=   -3.720   E(TOP)=   -3.325
	             LOCAL ORBITAL
	 
	for valence. Could someone explain this. I want to do core-level calculations on the 3d Ge electrons and I'm guessing that treating these as core would be incorrect as the energies are so high.
	 
	Thanks 
	 
	Michael

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