计算化学公社

 找回密码 Forget password
 注册 Register
Views: 6400|回复 Reply: 0
打印 Print 上一主题 Last thread 下一主题 Next thread

[CASTEP/Dmol3/MS] 请问MS里,对周期性固体施加电场,如何修改input文件

[复制链接 Copy URL]

81

帖子

0

威望

595

eV
积分
676

Level 4 (黑子)

跳转到指定楼层 Go to specific reply
楼主
我看说明书,讲解如下:
[size=14.6667px]Surface:
field 1.5 z
[size=14.6667px]Polymer:
field 1.5 y
[size=14.6667px]Molecule:
field 1.5 x
[size=14.6667px]or:
field 1.5  0.2 0.3 0.4
[size=14.6667px]If the direction is not specified then the default is to apply the field along the z axis.
[size=14.6667px]The possibility of applying an electric field in 3D boundary conditions is also allowed for, in which case the field direction can be set using a cell vector (a, b, or c) as well as by a fractional or Cartesian vector:
field 1.5 bfield 1.5 0.2 0.3 0.4field 1.5 cart 0.2 0.3 0.4然而,我试了不同地方填写,把b换成y(这里指施加的方向)。都不好使。

本版积分规则 Credits rule

手机版 Mobile version|北京科音自然科学研究中心 Beijing Kein Research Center for Natural Sciences|京公网安备 11010502035419号|计算化学公社 — 北京科音旗下高水平计算化学交流论坛 ( 京ICP备14038949号-1 )|网站地图

GMT+8, 2025-8-18 10:08 , Processed in 0.272600 second(s), 20 queries , Gzip On.

快速回复 返回顶部 返回列表 Return to list