[Wien] :NOE

[Peter Blaha]

Most likely you have messed up the initialization procedure,
probably ran lstart later on again, but not the full init or did not
copy the inX_st files to inX ?

Check case.in2(c). What is NE there ??? Is it 312 (which you think are
your valence+sc electrons) ??

Check also the EMIN in case.in2 and any strange messages in case.output1
(eigenvalues below ...)


> 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.
> 
> 
> 
> -------------------------------------------------------
> 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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> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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