[Wien] Are lstart energies safe for ions?

[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 ; 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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