Ran Adler edited bacoso2.tex  over 7 years ago

Commit id: 861a2932a20cad0450dab47881e5726faee774c9

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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 isa  more economical than running USPEX with hundreds of calls to  LDA+U, since LDA+U is more expensive than LDA.