Are there ways to test/calibrate what onsite hybrid or +U to use for metals (i.e. compounds with states at EF)?
For context, I am doing some test calculations for Mo-Si-B compounds, currently using PBE without spin. From my analysis of the energies there are some Mo-B compounds which can be found in the ICSD database, but are marginal in terms of the heat of formation and are not in published phase diagrams. Unfortunately the phase diagram work to date has not used the most modern characterization methods, so it may be incomplete. IMHO if a structure/composition is in ICSD it should be real. I know one way to calibrate on-site fractions is matching experimental atomic positions, but none of these appear to be good enough (there are fractional occupancies in some cases). Obviously matching band-gaps is useless, even if I believed in this (which I don't). Any suggestions? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi
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