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Chuck-Hou Yee edited emph_Global_stability_Since_the__.tex
over 7 years ago
Commit id: c098ae77a34d297c068e60b59f21c75509c97441
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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.
\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?]