Chuck-Hou Yee edited bacoso3.tex  over 7 years ago

Commit id: 3f660d480adb4fabd67a9b1bb28118de21a64e57

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We can rationalize this behavior by [need to look at the data here — maybe it has to do with the local ligand environment of the Co atom, and maybe we won’t be able to rationalize it.]  Roughly, the correction depends on the occupation of the 3d orbitals to which U is applied, namely the energy difference between two states with occupations n1 and n2 is roughly $∆E \sim U(n1-1/2)(n2-n1)$. [Gabi, Ran, this is just my hypothesis. Ran, could you check this from the data?]We can classify the candidate structures by the evolution of their energies as a function of U into roughly three groups.  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.