24小时热门版块排行榜

返回列表

当前主题已经存档。

xirainbow

木虫 (正式写手)

1ST强帖: 2
应助: 0 (幼儿园)
贵宾: 0.03
金币: 2132.6
红花: 2
帖子: 775
在线: 6.1小时
虫号: 431211
注册: 2007-08-11
专业: 光谱学

[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.

回复此楼

» 猜你喜欢

闲聊已经有3人回复
亲密关系已经有13人回复
27秋申博自荐已经有4人回复

1楼 2010-03-26 22:12:05

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 xirainbow 的主题更新

返回列表