24小时热门版块排行榜

返回列表

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)

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

[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

博士读完未来一定会好吗已经有14人回复
心脉受损已经有4人回复
Springer期刊投稿求助已经有4人回复
读博已经有3人回复
小论文投稿已经有3人回复
Bioresource Technology期刊，第一次返修的时候被退回好几次了已经有9人回复
到新单位后，换了新的研究方向，没有团队，持续积累2区以上论文，能申请到面上吗已经有8人回复
申请2026年博士已经有6人回复
请问哪里可以有青B申请的本子可以借鉴一下。已经有5人回复

1楼2009-09-20 19:26:41

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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

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.