24小时热门版块排行榜    

查看: 4091  |  回复: 9
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

冰雨雾

铜虫 (小有名气)


[交流] 【求助】castep计算声子谱,为什么不能进行振动分析

请教高手:castep声子谱已计算出来,有虚频,想看看是那几个震动出现的虚频,但不知为什么不能进行振动分析。
在插入文件里也找不到帮助文件里所提到的内容。请问该怎么办?
回复此楼

» 收录本帖的淘帖专辑推荐

能带和态密度分析

» 猜你喜欢

» 本主题相关价值贴推荐,对您同样有帮助:

» 抢金币啦!回帖就可以得到:

查看全部散金贴

已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

babaleo

木虫 (正式写手)



bingmou(金币+1): 感谢交流! 2011-03-02 15:14:58
冰雨雾(金币+1): 2011-03-02 17:17:16
引用回帖:
Originally posted by 冰雨雾 at 2011-03-02 14:00:11:
是的,但就是“the 3D model document”在哪里呢?Dmol力很好找,可castep怎么就是找不到呢?

我记得以前算RAMAN INFRARED SPECTRA 时, 回生成名字西PhononXXXXX Energy 之类的文件(具体名字记不得了),双击打开后, 再用TOOLS/VIBRATIONAL ANALYSIS 里的"CALCULATE" 就可以了.
4楼2011-03-02 14:09:49
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 10 个回答

babaleo

木虫 (正式写手)



冰雨雾(金币+1): 2011-03-02 13:57:46
zzy870720z(金币+1): 谢谢帮忙 2011-03-02 16:24:54
不懂, 是这个吗?

Vibrational Analysis dialog
The Vibrational Analysis dialog allows you to calculate the vibrational modes and intensities of molecules in suitable 3D model documents.

To be suitable for vibrational analysis, the 3D model document must have a single Hessian matrix associated with it. This matrix can either be calculated directly using, for example, Discover or DMol3, or it can be imported into the model using the Insert From... command on the Edit menu. If the Hessian file contains atomic polar tensor information (used in the DMol3 and CASTEP modules, for example), vibrational mode intensities will also be calculated and displayed.

The Vibrational Analysis dialog contains the following tabs:

Analysis: Allows you to determine vibrational frequencies and intensities, and the spectrum for the active 3D model document, and to display the results.
Options: Allows you to control how vibrational modes are calculated and how the results of the calculation are displayed.
Access methods
Menu Tools | Vibrational Analysis

Further information
Working with vibrational data
Calculating vibrational frequencies
2楼2011-03-02 13:14:51
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

冰雨雾

铜虫 (小有名气)


引用回帖:
Originally posted by babaleo at 2011-03-02 13:14:51:
不懂, 是这个吗?

Vibrational Analysis dialog
The Vibrational Analysis dialog allows you to calculate the vibrational modes and intensities of molecules in suitable 3D model documents.

To be s ...

是的,但就是“the 3D model document”在哪里呢?Dmol力很好找,可castep怎么就是找不到呢?
3楼2011-03-02 14:00:11
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

冰雨雾

铜虫 (小有名气)


类似上面的情况,可就是找不到可执行文件,怎么办?
5楼2011-03-02 17:18:22
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
普通表情 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 302求调剂 +4 小贾同学123 2026-03-15 8/400 2026-03-17 10:33 by 小贾同学123
[考研] 考研调剂 +3 淇ya_~ 2026-03-17 5/250 2026-03-17 09:25 by Winj1e
[考研] 267一志愿南京工业大学0817化工求调剂 +6 SUICHILD 2026-03-12 6/300 2026-03-17 09:24 by 雾散后相遇lc
[考研] 0703化学336分求调剂 +3 zbzihdhd 2026-03-15 4/200 2026-03-16 23:52 by zbzihdhd
[考研] 东南大学364求调剂 +5 JasonYuiui 2026-03-15 5/250 2026-03-16 21:28 by 木瓜膏
[文学芳草园] 伙伴们,祝我生日快乐吧 +17 myrtle 2026-03-10 26/1300 2026-03-16 18:32 by 青橙Ln
[考研] 333求调剂 +3 文思客 2026-03-16 7/350 2026-03-16 18:21 by 文思客
[考研] 一志愿211 0703方向310分求调剂 +3 努力奋斗112 2026-03-15 3/150 2026-03-16 16:44 by houyaoxu
[考研] 321求调剂 +5 大米饭! 2026-03-15 5/250 2026-03-16 16:33 by houyaoxu
[考研] 070303 总分349求调剂 +3 LJY9966 2026-03-15 5/250 2026-03-16 14:24 by xwxstudy
[考研] b区环境工程求调剂 +4 Maps1 2026-03-10 6/300 2026-03-14 00:23 by JourneyLucky
[考研] 341求调剂 +3 番茄头--- 2026-03-10 3/150 2026-03-13 23:07 by JourneyLucky
[考研] 材料与化工求调剂一志愿 985 总分 295 +8 dream…… 2026-03-12 8/400 2026-03-13 22:17 by 星空星月
[考研] 求调剂(材料与化工327) +4 爱吃香菜啦 2026-03-11 4/200 2026-03-13 22:11 by JourneyLucky
[考研] 四川大学085601材料工程专硕 初试294求调剂 +4 祝我们好在冬天 2026-03-11 4/200 2026-03-13 21:39 by peike
[考研] 290求调剂 +7 ADT 2026-03-12 7/350 2026-03-13 15:17 by JourneyLucky
[考研] 270求调剂 085600材料与化工专硕 +3 YXCT 2026-03-11 3/150 2026-03-13 10:13 by houyaoxu
[考研] 283求调剂,材料、化工皆可 +8 苏打水7777 2026-03-11 10/500 2026-03-13 09:06 by Linda Hu
[考研] 290求调剂 +3 柯淮然 2026-03-10 8/400 2026-03-11 13:48 by 柯淮然
[基金申请] 提交后的基金本子,已让学校撤回了,可否换口子提交 +3 dut_pfx 2026-03-10 3/150 2026-03-11 08:38 by kudofaye
信息提示
请填处理意见