[Wien] :NOE

[Leonardo Pisani]

Dear Wien2k users,

I'm having a problem with the labels :NOE and :NEC01 and :NEC02 .
The total number of electrons is 482.
170 are core and 312 semicore+valence.
The value of the  label :NOE in the case.scf file
is 310 instead of 312 and
for the new and old nuclear and electronic charges (:NEC01 and :NEC02)
I obtain respectively

:NEC01: NUCLEAR AND ELECTRONIC CHARGE  482.00000 479.98068   1.00421

:NEC02: NUCLEAR AND ELECTRONIC CHARGE  482.00000 482.00000   1.00000

at every cycle.

Therefore, first I am missing two electrons and second I am missing 
them only in the new charge total electron number
while the old charge total electron 
number counting is ok.

The lstart separation energy is -8 Ryd
and the test for leaking out is ok for all atoms.

Probably I have a leakage of core states out of the spheres.

Therefore the parameter :NOE is very important
but I  couldn't find the description of it in the manual.
If I assume that :NOE is the total number of semicore+valence
electrons (312) them I am puzzled because that would mean I am
missing electrons from the semicore+valence states....???

Looking forward for any suggestion.
Best Regards,
Leonardo Pisani.



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Leonardo Pisani
Institut fuer Theoretische Physik
J.W.Goethe-Universitat Frankfurt
Max von Laue Strasse 1
60438 Frankfurt am Main
Germany

Phone: +49 (69) 798-47828
Fax:   +49 (69) 798-47832
E-mail: pisani at itp.uni-frankfurt.de
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