Chuck-Hou Yee edited bacoso4.tex  over 7 years ago

Commit id: 65989d8323279b99bf50f732b2ef192136aa2368

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There are several open questions. What is the effect of U on the energy landscape. Does U simply shift the local minima relative to one another, or does it create and destroy minima? Additionally, when is U necessary for correct reordering of the candidate energies? Perhaps U is only necessary for compound containing correlated atoms, or magnetic materials. Larger scale studies on multiple keystone compositions is necessary.  In conclusion, or proposed strategy for structural prediction is as follows: first perform USPEX runs with spin-polarized DFT to generate the list of structures occupying local minima in the energy landscape. Then, apply LDA+U to the resulting structures to reorder the total energies to determine the true ground state structure. This is more economical than running USPEX with hundreds of calls to LDA+U, since LDA+U is more expensive than LDA. [Ran, could you estimate the difference in running time between your proposed re-ordering algorithm vs. the naive USPEX LDA+U run?]  \emph{Global stability} -- Since the material was known to exist, we did not construct the convex hull and check for global thermodynamic stability. [Maybe we should do this. What do you think, Gabi?]