<div dir="ltr">Thanks, I meant 4f8, 4d8. Silly error, I missed E_NUC & E_COUL, I was just looking at the orbital energies (silly error).</div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 26, 2017 at 12:52 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I don't know how you ran Dy4+ with 4f7 ??<br>
<br>
Dy has 12 valence electrons. Dy4+ has 8 electrons.<br>
<br>
So one can run for example 4f7(all up) 6s1     or 5d7 6s1<br>
My energies are:           -24328.880545    -24301.594450<br>
<br>
So, as expected, the 4f7 configuration is much better.<br>
<br>
Am 25.10.2017 um 22:49 schrieb Laurence Marks:<br>
> To cross-check something else, I just ran Dy4+ with two alternative spin<br>
> configurations, 4f7 and 5d7. The result confirms something else, but the<br>
> difference in energy is massive with 5d7 lower by about 300 Ryd.<br>
> Comparable results with PBE, PBEsol, LDA. Hacking lstart to increase<br>
> RMAX0=25, NPT=1281, NPT00=290 and RMT 4.02 (was 2.02) had minimal effect.<br>
><br>
> For reference, while the valence energies (4f versus 5d) increase this<br>
> is more than offset by a significant reduction in the deeper core energies.<br>
><br>
> --<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.<wbr>northwestern.edu</a>> ;<br>
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<br>
--<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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