deletions | additions       diff --git a/section_BaCoSO_Illustrates_the_need__.tex b/section_BaCoSO_Illustrates_the_need__.tex  index b8a3878..56331eb 100644  --- a/section_BaCoSO_Illustrates_the_need__.tex  +++ b/section_BaCoSO_Illustrates_the_need__.tex 
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For 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.  We use USPEX to sample the local minima in the energy landscape of the Ba-Co-S-O system with the elements in a 1:1:1:1 ratio. We allow two formula units in a unit cell. We use VASP as our DFT engine. We use spin-polarized LDA/GGA and do not include U corrections. [Ran, please fill in technical details here — how many k-points, Around 300 k-points are used, with  convergence criteria, population sizes, etc.]. criteria EDIFF=1e-6, NELM=40.  To capture the relevant local minima, we retain all candidate structures produced in any of the USPEX generations that lie within 0.5eV/(unit cell) of the final lowest energy structure. We devised a structure matching algorithm to group together similar structures that differ by only small shifts in internal atomic coordinates and cell geometry [Ran, fill in any details here]. The energies of this set of structures is then examined as a function of U, which we plot in Fig. 2. We do not structurally relax the structures.