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主题词1：plane-wave+cut-off
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Theoretical study of adsorption of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single-layer WS2 [0.03%] 理论研究金属(Au, Ag, Cu掺杂单层二硫化钨吸附气体(CO, CO2, NH3)问题
Danqi Zhao,Yang Wen,Zhiqiang Li et al. Danqi Zhao et al.
The ultrasoft pseudopotentials are chosen and the plane-wave cut-off energies are set to 500 eV. The k-point mesh generated by the Monkhorst package scheme is used to perform the numerical integration of the Brillouin zone and 5 × 5 × 1 k-point grid is used.
Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations [0.03%] 高通量DFT计算中Monkhorst-Pack网格点和平面波截断的收敛性及机器学习预测能力研究
Kamal Choudhary,Francesca Tavazza Kamal Choudhary
From the analysis of our results, we could relate k-point density and plane wave cut-off to material parameters such as density, the slope of bands, number of band-crossings, the maximum plane-wave cut-off used in pseudopotential generation, crystal systems, and the number of unique species in materials...We utilized all this data to train machine learning models to predict the k-point line density and plane-wave cut-off for generalized materials. This would provide users with a good starting point towards converged DFT calculations.