24小时热门版块排行榜

返回列表

当前主题已经存档。

zhzailan

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 441.5
散金: 8
红花: 2
帖子: 79
在线: 46.9小时
虫号: 656365
注册: 2008-11-17
性别: MM
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】关于体系initial-spin-scale的设置已有2人参与

计算石墨带考虑自旋的话，initial-spin-scale要怎么设置呢。说明书里面的2个边缘给+1和-1其他的给0。这是出于什么考虑？如果我们计算别的体系，这个初始值要怎么得到？要做什么计算，做什么分析得到吗？还是随便给就行的呢？

回复此楼

» 猜你喜欢

2026年国自然面上资助率已经有11人回复
微信指数没变化，科研之友没阅读已经有18人回复
基础研究怎么拉横向，学校到款任务越来越多，难以完成拉横向，都有哪些途径啊已经有8人回复
HXDI做水性聚氨酯乳液，是不是特别容易出渣已经有3人回复
小木虫看见有人已经知道结果了已经有19人回复
系统今天又提示维护了，估计离放榜不远了已经有15人回复
申请2027年材料/化学类博士已经有5人回复
你们的时间戳变了吗已经有4人回复
今年的WR进展到哪一步了？已经有9人回复
产物和副产物价值比较已经有5人回复

» 本主题相关商家推荐: (我也要在这里推广)

1楼 2010-04-03 22:35:58

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

tiejun8046

金虫 (正式写手)

应助: 1 (幼儿园)
金币: 1414.5
散金: 570
红花: 2
帖子: 568
在线: 210.1小时
虫号: 680814
注册: 2008-12-24
性别: GG
专业: 凝聚态物性 II ：电子结构

★ ★
zhzailan(金币+8):恩，好的 2010-04-12 17:41
qasd(金币+2):谢谢 2010-04-12 22:03

Before doing the spin-polarized calculation of a two-probe system, one had better separately do the spin-polarized calculations for the electrodes and the conductor object (in the center region and exclude the surface layers) to find out their most stable magnetic states( ferromagnetic, antiferromagnetic, non-magnetic, or other states). If the systems are magnetic, you would obtain the local magnetic moment for each atom in these systems. These obtained results will be good starting point for the setup of "initial_scaled_spin" for the spin-polarized calculation of the corresponding two-probe system.

The different values for the "initial_scaled_spin" of each atom could lead to the calculations being converged to different magnetic states.  They could also affect the convergence speed of self-consistent calculation.

For a two-probe system, the setup of "initial_scaled_spin" depends on the magnetic state of each part (electrodes and conductor) of two-probe system. It also depends on the problem under study.

For example, see the following cases:
i) the two electrodes are non-magnetic, and the conductor is magnetic:
  "initial_scaled_spin" for atoms in electrodes and the ones in the surface layers of center region:  0.0
ii) the two electrode are ferromagnetic, and the conductor is nonmagnetic:
  "initial_scaled_spin" for atoms in the conductor:  0.0
There are two spin configurations for other parts:
a) parallel spin alignment: "initial_scaled_spin" for atoms in left electrode and the ones in the left surface layers of center region are same as those of right electrode and the right surface layer, respectively.
b) anti-parallel spin alignment: "initial_scaled_spin" for atoms in left electrode and the ones in the left surface layers of center region are opposite to those of right electrode and the right surface layer, respectively.