From owner-chemistry#* at *#ccl.net Thu Sep 28 10:33:00 2017
From: "Shaumik Ray rayshau+*+gmail.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: Calculate amplitude & angles of vectors of vibrational modes in CASTEP
Message-Id: <-53018-170928010559-1634-gb9EHjL0WCtMD5NZ66Sw1w .. server.ccl.net>
X-Original-From: "Shaumik   Ray" <rayshau[A]gmail.com>
Date: Thu, 28 Sep 2017 01:05:58 -0400


Sent to CCL by: "Shaumik   Ray" [rayshau^gmail.com]
I am simulating crystal structures of tricalcium silicate, dicalcium 
silicate, etc. to obtain the IR spectra of the molecules using CASTEP. When 
I do the Anaylsis of the IR spectrum, I can see all the vibrational modes. 

But, apart from only coming to conclusions via visualizations, I want to 
quantify the type of modes, i.e, symmetric and asymmetric bending modes. 
For this purpose, I want to know the amplitude, directions and angles of 
the vectors of the motions of the atoms. All these information, I am not 
being able to find in the CASTEP output file. 

Can I get all this information in any of the CASTEP files? If not, can 
anyone kindly suggest what else I can do?

Thanking you.

Shaumik