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[交流] 【分享】Why |G+k|^2<Ecut, not |G|^2<Ecut ?

http://blog.sina.com.cn/s/blog_5f15ead20100h08x.html

For a long time, I was wondering why we choose |G+k|^2 It is said in VASP instruction: All plane-waves with a kinetic-energy smaller than Ecut are included in the basis set: |G+k| < Gcut with Ecut =h^2/(2m)*Gcut^2. The number of plane waves differs for each k-point, leading to a superior beahviour for e.g. energy-volume calculations. If the volume is increased, the total number of plane waves changes fairly smoothly. The criterion |G|< Gcut (i.e. same basis set for each k-point) would lead to a very rough energy-volume curve and, generally, slower energy convergence.

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