deletions | additions       diff --git a/section_BaCoSO_Illustrates_the_need__.tex b/section_BaCoSO_Illustrates_the_need__.tex  index 56331eb..264706f 100644  --- a/section_BaCoSO_Illustrates_the_need__.tex  +++ b/section_BaCoSO_Illustrates_the_need__.tex 
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We find that the inclusion of even a very small U-J ~ 1eV causes a clear separation of a single structure from the remaining minima, which we term the “ground state". The energy gap between the next-best structure and the ground state widens significantly as U-J increases. This ground state, as it turns out, is indeed the experimentally observed structure.  In order to not miss crucial seed structures which ultimately led to the experimental structure, we found that the randomly generated initial population of structures must be sufficiently large. We found that an initial population of size 80 300  was insufficient and that a population of single generation  size 300 80  was necessary. In total ~700 metastable structures were produced in 8 generations. In addition, spin polarization is crucial for the local relaxations performed within each USPEX generation in order to find the experimental structure. When non-spin-polarized DFT was used, we could not find some of the lowest energy materials (including the observed structure) What causes the relative shift in energies as function of U? 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 ~ U(n1-1/2)(n2-n1). [Gabi, Ran, this is just my hypothesis. Ran, could you check this from the data?]