K-point mesh

The calculation results indicate that a plane wave cutoff energy of 280 eV and Monkhorst-Paek k-point sampling density of 4 x 4 x 4 are sufficient for the lattice constant and total energy to converge to within 0.0005 A and lO" eV respectively. For surface relaxation, a plane wave cutoff of 280 eV and a 4 x 4 x 1 k-point mesh are sufficient to converge the surface geometry to within 0.001 A and relaxed surface energies to within 0.001 Vrc. ... 

Extensive testing calculations were conducted before deciding upon our chosen surface model. Calculations were performed with different k-point meshes, GGA functional, cut-off energies and numbers of layers of metal atoms. In addition the effect of surface relaxation on the energetics and pathways of certain reactions was investigated. Some of the results of these testing calculations are shown in Tables 1-3. From Tables 2 and 3 it can be seen that reaction barriers (E,) between our chosen model... 

Table 4.4. Characteristics of MP, MMPl and MMP2 k-points meshes for sc and bcc cubic lattices Rent and M are the cutoff length and the precision of the meshes, N is the number of k-points in the IBZ Rent is in a units, a is a cubic lattice constant)...

The efficiency of MMP k-points meshes is demonstrated for an fee lattice in Table 4.5, where PW DPT binding energies E per unit cell (in eV) for SiC crystal (fee lattice) are given for different choices of k-meshes. 

In eq. (22), Egurf+HiO corresponds to the total energy of the surface with water adsorbed on it, Esurf is the total energy of the surface, is the total energy of water and n is the number of water molecules adsorbed on the surface. It is important to note that in order to keep the consistency of the calculations, the naked surface, surface/water and the water molecule has to be calculated using the same protocol (unit cell dimensions, energy cutoff, k point mesh). For the water molecule, it is placed in the center of a box with the same dimensions of the cell used for calculating the slab. 

---