| 查看: 602 | 回复: 5 | |||
| 当前主题已经存档。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
baoer3808银虫 (小有名气)
|
[交流]
【求助】abinit关于自旋
|
||
| 用abinit优化气体原子时，电子有60个，如果加自旋，自旋的occ和spinat应怎么设定呢？请大家指点一下哈，谢谢了 |
回复此楼» 猜你喜欢
表哥与省会女结婚，父母去帮带孩子被省会女气回家生重病了
已经有12人回复
-
依托企业入选了国家启明计划青年人才。有无高校可以引进的。
已经有14人回复
-
江汉大学解明教授课题组招博士研究生/博士后
已经有3人回复
-
AI 太可怕了，写基金时，提出想法，直接生成的文字比自己想得深远，还有科学性
已经有11人回复
-
同年申请2项不同项目，第1个项目里不写第2个项目的信息，可以吗
已经有10人回复
-
依托企业入选了国家启明计划青年人才。有无高校可以引进的。
已经有11人回复
zk2004707
木虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 2172.6
- 散金: 62
- 帖子: 112
- 在线: 144.1小时
- 虫号: 735025
- 注册: 2009-03-30
- 性别: GG
- 专业: 金属材料的微观结构
6楼2009-10-18 21:47:00
baoer3808
银虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 613.6
- 散金: 15
- 帖子: 172
- 在线: 17.4小时
- 虫号: 725583
- 注册: 2009-03-18
- 专业: 凝聚态物性I:结构、力学和
2楼2009-09-21 08:23:56
zk2004707
木虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 2172.6
- 散金: 62
- 帖子: 112
- 在线: 144.1小时
- 虫号: 735025
- 注册: 2009-03-30
- 性别: GG
- 专业: 金属材料的微观结构
3楼2009-09-21 10:57:43
tjyl
金虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 3218.1
- 红花: 2
- 帖子: 576
- 在线: 156.6小时
- 虫号: 765184
- 注册: 2009-05-07
- 专业: 生物无机化学
- 管辖: 程序语言
★ ★
aylayl08(金币+2,VIP+0):谢谢解答 10-18 21:58
aylayl08(金币+2,VIP+0):谢谢解答 10-18 21:58
|
nsppol 2 spinat ： spinat Mnemonics: SPIN for AToms Characteristic: Variable type: real array spinat(3,natom) or spinat(3,natrd) if the symmetriser is used Default is 0.0d0. Gives the initial electronic spin-magnetisation for each atom, in unit of h-bar/2. Note that if nspden=2, the z-component must be given for each atom, in triplets (0 0 z-component). For example, the electron of an hydrogen atom can be spin up (0 0 1.0) or spin down (0 0 -1.0). This value is only used to create the first exchange and correlation potential, and is not used anymore afterwards. It is not checked against the initial occupation numbers occ for each spin channel. It is meant to give an easy way to break the spin symmetry, and to allow to find stable local spin fluctuations, for example : antiferromagnetism, or the spontaneous spatial spin separation of elongated H2 molecule. # If the geometry builder is used, spinat will be related to the preprocessed set of atoms, generated by the geometry builder. The user must thus foresee the effect of this geometry builder (see objarf). # If the geometry builder is not used, and the symmetries are not specified by the user (nsym=0), spinat will be used, if present, to determine the anti-ferromagnetic characteristics of the symmetry operations, see symafm. In case of collinear antiferromagnetism (nsppol=1, nspinor=1, nspden=2), these symmetries are used to symmetrize the density. In case of non-collinear magnetism (nsppol=1, nspinor=1, nspden=4), they are also used to symmetrize the density. In the latter case, this strongly constrains the magnetization (imposing its direction). If the user want to let all degrees of freedom of the magnetization evolve, it is then recommended to put nsym=1. # If the symmetries are specified, and the irreducible set of atoms is specified, the anti-ferromagnetic characteristics of the symmetry operations symafm will be used to generate spinat for all the non-irreducible atoms. # In the case of PAW+U calculations using the dmatpawu initial occupation matrix, and if nspden=4, spinat is also used to determine the direction of the integrated magnetization matrix. |
4楼2009-09-21 12:32:12