[Wien] final states and case.inc

[Michael Gurnett]

That would entail that in order to compare the initial and final state core 
level shifts I would need to determine a new reference point for the final 
state calculations which would be zero. Do people generally just take a 
couple of bulk atoms and perform final state calculations on these so as to 
determine the zero position (for those that don't do photoemission, surface 
core level shifts are generally referenced to a bulk component which is 
located at 0 energy).

Michael

----- Original Message ----- 
From: "Jorissen Kevin" <Kevin.Jorissen at ua.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, October 03, 2004 12:01 AM
Subject: RE: [Wien] final states and case.inc


I've seen larger changes.

Your input is fine, I think.

Some core hole calculations are a little tricky to converge, and require 
some care, but I'm sure you checked that.



Kevin Jorissen

EMAT - Electron Microscopy for Materials Science 
(http://webhost.ua.ac.be/emat/)
Dept. of Physics

UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium

tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be


________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Michael Gurnett
Verzonden: za 2-10-2004 21:03
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] final states and case.inc



I have removed half an electron in case.inc, so that for atom 7 I have

 4 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,1.5             ( N,KAPPA,OCCUP) <== changed from 2 to 1.5
2,-2,4               ( N,KAPPA,OCCUP)

I have also changed case.inm

BROYD  -0.5   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.10            mixing FACTOR for BROYD/PRATT scheme
0.50  1.50      PW and CLM-scaling factors


However, once the scf cycle has been performed a look at the 2p energies
show that atom 7 has gone from -6.5 ryd ( unaltered) to -7.22 ryd (when half
an electron is removed). This change seems rather large.

Is it possible that I have forgotten to do something. I would really
appreciate if someone could help me with this

Thanks

Michael


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