[Wien] Are lstart energies safe for ions?

[Laurence Marks]

Thanks, I meant 4f8, 4d8. Silly error, I missed E_NUC & E_COUL, I was just
looking at the orbital energies (silly error).

On Thu, Oct 26, 2017 at 12:52 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> I don't know how you ran Dy4+ with 4f7 ??
>
> Dy has 12 valence electrons. Dy4+ has 8 electrons.
>
> So one can run for example 4f7(all up) 6s1     or 5d7 6s1
> My energies are:           -24328.880545    -24301.594450
>
> So, as expected, the 4f7 configuration is much better.
>
> Am 25.10.2017 um 22:49 schrieb Laurence Marks:
> > To cross-check something else, I just ran Dy4+ with two alternative spin
> > configurations, 4f7 and 5d7. The result confirms something else, but the
> > difference in energy is massive with 5d7 lower by about 300 Ryd.
> > Comparable results with PBE, PBEsol, LDA. Hacking lstart to increase
> > RMAX0=25, NPT=1281, NPT00=290 and RMT 4.02 (was 2.02) had minimal effect.
> >
> > For reference, while the valence energies (4f versus 5d) increase this
> > is more than offset by a significant reduction in the deeper core
> energies.
> >
> > --
> > Professor Laurence Marks
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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