<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I will argue that there are two ways to interpret hybrids/+U:</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">a) As corrections for localized, higher angular momentum states which are poorly modelling by standard functionals based upon slowly varying density.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">b) Corrections in the spirit of Slater-Janek, such that the energy of the states (d/f) is independent of small variations.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">For a) one can fit, if available, using thermodynamic data or atomic positions. For b) one can fit an insulator as described in the notes, but only for +U . One can perhaps fit to a full hybrid, but then this is fitting to a fit!</div></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">It would be nice to have a "b" for -eece. I can think about using an isolated atom, since maybe the fraction is transferrable...</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">--</div><div>On Sat, Jul 3, 2021 at 12:05 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">No, I would not use DFT+U or onsite-hybrids for a metallic Mo (4d !!) <br>
SiB compound. The 4 d states are not localized enough.<br>
<br>
I'd use SCAN for energetics, and maybe check for effects using a vdW <br>
functional (depends on the compound and structure).<br>
<br>
Am 03.07.2021 um 16:30 schrieb Laurence Marks:<br>
> Are there ways to test/calibrate what onsite hybrid or +U to use for <br>
> metals (i.e. compounds with states at EF)?<br>
> <br>
> For context, I am doing some test calculations for Mo-Si-B compounds, <br>
> currently using PBE without spin. From my analysis of the energies there <br>
> are some Mo-B compounds which can be found in the ICSD database, but are <br>
> marginal in terms of the heat of formation and are not in <br>
> published phase diagrams. Unfortunately the phase diagram work to date <br>
> has not used the most modern characterization methods, so it may be <br>
> incomplete. IMHO if a structure/composition is in ICSD it should be real.<br>
> <br>
> I know one way to calibrate on-site fractions is matching experimental <br>
> atomic positions, but none of these appear to be good enough (there are <br>
> fractional occupancies in some cases). Obviously matching band-gaps is <br>
> useless, even if I believed in this (which I don't).<br>
> <br>
> Any suggestions?<br>
> <br>
> -- <br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering<br>
> Northwestern University<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>
> "Research is to see what everybody else has seen, and to think what <br>
> nobody else has thought" Albert Szent-Györgyi<br>
> <br>
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-- <br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert <span style="font-family:Arial,Helvetica,sans-serif;font-size:12.8px">Szent-</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Györgyi</span></div></div></div></div>