24小时热门版块排行榜

返回列表

小木虫于

金虫 (正式写手)

应助: 5 (幼儿园)
金币: 1052.9
散金: 56
红花: 1
帖子: 419
在线: 293.1小时
虫号: 1027530
注册: 2010-05-25
性别: GG
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】vasp手册中的一个问题已有1人参与

在vasp手册8.6 Number of k-points , and method for smearing
中
Even with this scheme the number of k-points remains relatively large. For
insulators 100 k-points/per atom in the full Brillouin zone are generally sufficient to reduce the energy error to less than 10 meV. Metals require approximately 1000 k-points/per atom for the same accuracy. For problematic cases (transition metals with a steep DOS at the Fermi-level) it might be necessary to increase the number of k-points up to 5000/per atom, which usually reduces the error to less than 1
meV per atom.
这里的每个原子100个k点或者1000个k点是什么意思？应该怎么理解呢？

回复此楼