版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

北京石油化工学院2026年研究生招生接收调剂公告

返回列表

Zpffpz

铁杆木虫 (职业作家)

[交流] castep的set-up设置中energy和properties的区别

这是帮助文件里的说明，还是不太懂，假如结构优化完毕，想要计算能带结构，态密度和布局分析，选哪个呢？
The CASTEP Energy task allows you to calculate the total energy of the specified 3D periodic system, as well its physical properties.

In addition to the total energy, the forces on atoms are reported at the end of the calculation. A charge density file is also created, allowing you to visualize the spatial distribution of the charge density using the Materials Visualizer. The electronic energies at the Monkhorst-Pack k-points used in the calculation are also reported, so that you can generate a density of states chart during CASTEP analysis.

The Energy task is useful for studying the electronic properties of systems for which reliable structural information is available. It can also be used to calculate an equation of state (i.e. a pressure-volume and/or energy-volume dependence) for high-symmetry systems with no internal degrees of freedom, as long as the Stress property is specified.

The CASTEP Properties task allows you to compute electronic, structural, and vibrational properties after the completion of a single-point energy, geometry optimization, or dynamics run on a 3D periodic system.

Note. In order to calculate properties using the CASTEP Properties task, the results files from a suitable simulation must be present in the current project.

[ 来自科研家族骷髅党 ]

回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

在castep，如何设置超软赝势，降低截断能？请大家看看内容中提到的如何设置。已经有12人回复
请教大家一下用MS中的castep计算时，setup中是否选用么metal的问题？已经有5人回复
CASTEP中自旋的设置已经有5人回复
CASTEP设置中metal勾不勾选的问题已经有4人回复
castep的energy cutoff设置能否改变运算中使用的内存大小已经有3人回复
【500金币本版活动】“经验力场分子模拟+第一性原理计算问题讨论互助及资源共享” 已经有82人回复
【求助】castep做几何优化时其参数如何设置？已经有19人回复
【重点讨论】Castep中的Empty Band的用处和设置？（参与讨论就有机会赢取大礼包！）已经有54人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2012-04-30 22:49:49

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

userhung

禁虫 (文学泰斗)

应助: 1505 (讲师)
贵宾: 1.347
金币: 107941
帖子: 122982
在线: 4265.2小时
虫号: 119626

★ ★
Zpffpz(金币+1): 谢谢参与
fzx2008: 金币+1, 谢谢回帖！ 2012-05-01 10:41:00

http://muchong.com/bbs/viewthread.php?tid=3209828
http://muchong.com/bbs/viewthread.php?tid=3558650
http://muchong.com/bbs/viewthread.php?tid=3129298

赞一下