| 查看: 283 | 回复: 2 | |||
| 当前主题已经存档。 | |||
xirainbow木虫 (正式写手)
|
[交流]
【讨论】kpoint shift
|
||
|
今天在pwscf_forum论坛上看到了下面的帖子，给了kpoint shift一些解释。 哪位高人能否给出更多的解释？ Question: Dear all In principle ,where the shift of kpoints is important? I mean which information should we loose when we don't use from shift in our kpoint mesh? I read in some references that for supercell calculation in defect studies ,they shifts kpoints from the origin to avoid picking up the gamma point as one of the sampling points). does it mean that symmetry reduces this set to a set of points in the irreducible part of BZ? Answer: You don't loose any information, it's just that a shifted grid makes the calculation converge faster w.r.t the number of kpoints. This is normally only true after applying symmetry operation to reduce the number of kpoints. [ Last edited by xirainbow on 2009-8-22 at 00:13 ] |
回复此楼» 猜你喜欢
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有9人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有6人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有11人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有11人回复
-
小木虫看见有人已经知道结果了
已经有22人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有8人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有11人回复
-
面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！
已经有21人回复
-
2026年国自然面上资助率
已经有19人回复
-
微信指数没变化，科研之友没阅读
已经有18人回复
2楼2010-03-09 13:17:01
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
3楼2010-03-09 13:37:26
15