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【求助】castep計(jì)算聲子譜,為什么不能進(jìn)行振動(dòng)分析
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請(qǐng)教高手:castep聲子譜已計(jì)算出來,有虛頻,想看看是那幾個(gè)震動(dòng)出現(xiàn)的虛頻,但不知為什么不能進(jìn)行振動(dòng)分析。 在插入文件里也找不到幫助文件里所提到的內(nèi)容。請(qǐng)問該怎么辦? |
能帶和態(tài)密度分析 |
» 搶金幣啦!回帖就可以得到:
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不懂, 是這個(gè)嗎? 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 |
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