Chuck-Hou Yee edited bacoso.tex  over 7 years ago

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\subsection{BaCoSO}  Illustrates the need for Ran’s reshuffling. \label{sec:bacoso}  % Illustrates the need for Ran’s reshuffling.  %  Illustrates the need for U. % Outcome, a material that was found slightly earlier experimentally.  Outcome, a material that was found slightly earlier experimentally. \emph{Electronic structure} --  \emph{Structure prediction} -- it has been commonly assumed that LDA/GGA is sufficient. Whereas comparisons between compounds with differing compositions certainly require the corrections detailed above, it is assumed that the systematic errors in LDA/GGA energies should cancel for differing structures of a *single* given composition. We argue this is not the case. In fact, correlations are important for comparison of energetics among structures for a single composition.