DFT calculations
This protocol is extracted from research article:
What is the origin of macroscopic friction?
Sci Adv, Dec 21, 2018; DOI: 10.1126/sciadv.aav2268

The DFT calculations were conducted under the generalized gradient approximation of Perdew-Burke-Ernzerhof (19) for the exchange and correlation functional. Dispersion force was corrected semiempirically by the DFT-D2 method (20). The Garrity-Bennett-Rabe-Vanderbilt pseudopotentials (21) were used for describing the valence electrons of atoms; the cutoff pseudopotential energies of wave functions and electron density were fixed at 544 and 4354 eV, respectively, by considering the convergence of total energy and lattice constants of muscovite. K-point sampling by the Monkhorst-Pack method (22) was used, and the number of meshes was fixed at 4 × 2 × 1. These methods were successfully applied for the calculations of the interlayer bonding energy of mica (7). The relaxation of atomic configurations was performed for the initial configurations obtained by translating the upper muscovite layer and fixing the lower muscovite layer and all interlayer K+ ions. Relaxation criteria of force (<2.57 × 10−2 eV/nm) and total energy (<1.36 × 10−5 eV) convergences were used. All calculations were conducted using QUANTUM ESPRESSO (23).

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