[Wien] Are lstart energies safe for ions?

[Peter Blaha]

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
> "Research is to see what everybody else has seen, and to think what 
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu <http://www.numis.northwestern.edu> ; 
> Corrosion in 4D: MURI4D.numis.northwestern.edu 
> <http://MURI4D.numis.northwestern.edu>
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> Co-Editor, Acta Cryst A
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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