The local moment for each atom averaged over 15 000 spin configurations in WL-LSMS calculations. Error bars are smaller than the symbol sizes.
Pair exchange parameters calculated from WL-LSMS method (black circle). The fitted function J(r) is plotted as a green curve, and J(r, v) as red squares. Four data points from Ref. 8 for the perfect BCC are plotted as blue up triangles, and Jij (corresponding data points from J(r)) as cyan down triangles.
Specific heat for an 8 × 8 × 8 super cell with (J(r) and J(r, v)) and without (Jij ) Monte Carlo generated thermal displacements.
Susceptibility for a 12 × 12 × 12 super cell with (J(r) and J(r, v)) and without (Jij ) Monte Carlo generated thermal displacements.
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