10: Graphite

• Outline: Obtain MLWFs for the graphite (AB, Bernal).

\(3\times3\times1\) supercell of graphite plotted with the XCrySDen program.

• Items 1-5: Compute the MLWFs.

  Converged values for the total spread functional and its components are shown in Table 1. Three MLWFs, one \(\sigma\) and two \(p_z\) on different layers are shown in Figure 2 a., b. and c. respectively.

  MLWFs for graphite. a. \(\sigma\)-like MLWF centred on a C-C bond. b. \(p_z\)-like MLWF on the top layer. c. \(p_z\)-like MLWF on the bottom layer.

  Table 1. Converged values of the components of spread functional and their sums for graphite (AB, Bernal) in Å\(^2\).

  \(\Omega\)	\(\Omega_{\text{I}}\)	\(\Omega_{\text{OD}}\)	\(\Omega_{\text{D}}\)	\(N_{\mathrm{iter}}\)
  7.3809	5.7641	1.5874	0.0293	100