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Figure 2
[\Delta\rho = \rho_{VASP}-\rho_{QE}] difference density maps for NaCl as obtained with the LDA (top panel) and PW91 (bottom panel) DFAs with [|\Delta\rho| = 0.001] a.u. Positive and negative isosurfaces are depicted in blue and orange, respectively. The Cl and Na moieties can be isolated as the large and small spheres, respectively.

IUCrJ
Volume 12| Part 3| May 2025|
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525001721