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冰雨雾

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[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?
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冰雨雾

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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
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babaleo

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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
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冰雨雾

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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
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babaleo

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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
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