[Wien] final states and case.inc

[Jorissen Kevin]

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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