Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction

Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff

“…In some of them, the number of valence electrons is not indicated, but it is usually less than 10, the number of atom rarely exceeding 200 (more often 100), to reduce the computer cost. Due to the limited resources available, until about 2015, these studies seldom considered the question of the convergence-see for example the recent discussion in reference [42] of the thermodynamics of K-Na and Li-Na alloys in which the maximum cutoff was 650 eV (only for Li) and-for comparison-the convergence study in [43] for ultrasoft pseudopotentials for water-zeolite interactions. For alloys containing Cu, only recently have larger cutoffs been considered [44][45][46][47][48], mostly for ordered structures.…”

Theoretical study of Mo2N supported transition metal single-atom catalyst for OER/ORR bifunctional electrocatalysis

“…The convergence threshold of electron energy relaxation is set to 10 À5 eV. 40,41 In addition, the DFT-D3 semiempirical correction method is used to consider the influence of van der Waals interaction on the calculation results. 42,43 The sampling of the Brillouin zone is meshed using the Monkhorst-Pack (MP) method.…”

Crystalline structures of l-cysteine and l-cystine: a combined theoretical and experimental characterization

“…Periodic Density Functional Theory (DFT) was used to apply the augmented plane wave method (PAW) 26 to describe the electron-ion interactions with a cut-off energy of 500 eV. 27,28 The functional of Perdew Burke Ernzerhof (PBE) 29 was employed, and the Kohn-Sham equations were solved self-consistently until the energy difference of the cycles was less than 10 -8 eV. To improve total energy convergence, a Gaussian smearing with σ = 0.1 eV was applied to the band occupations.…”