<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Ta, I could not think of anything beyond a compromise.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 31, 2019 at 12:10 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Unfortunately, "ab initio" RPA does not work for correlated electrons <br>
(statement from G. Kresse).<br>
<br>
It is clear that such a problem (an interface between a localized <br>
(highly correlated) and an itinerant (delocalized) system is very <br>
difficult to treat with all current methods. In any case, with NiO you <br>
have even a "simple" system, because GGA gives at least an insulator <br>
with a very small gap and an approximately correct charge density. <br>
FeO/Fe would be even worse.<br>
<br>
Your solution is a compromise using the same method for both systems, <br>
another approach is to use eece only for the correlated atoms, but then <br>
at the interface you bias your solution by choosing eece or plain gga <br>
for them.<br>
<br>
Am 31.01.2019 um 01:43 schrieb Laurence Marks:<br>
> I want to calculate the energy for a Ni vacancy at a Ni/NiO interface, <br>
> comparing the energy for the vacancy in the Ni layer at the interface to <br>
> the vacancy in the NiO layer at the interface. The interface structure <br>
> is a bit of a pain, but under control.<br>
> <br>
> However, the killer is that this requires adequate NiO, adequate Ni <br>
> metal, proper band alignment at the interface and adequate image <br>
> potential from the oxide in the metal (particularly the ions).<br>
> <br>
> Use of PBEsol with -eece and 0.125 seems reasonable -- the smaller value <br>
> does not mess up the Ni magnetic moment. (PBE might also work.) However, <br>
> I don't believe the result I am getting. This might be a problem where <br>
> RPA is needed.<br>
> <br>
> I am open to inspired ideas.<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">http://www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>> ; <br>
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> <<a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">http://MURI4D.numis.northwestern.edu</a>><br>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="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>