CCL: Calculate amplitude & angles of vectors of vibrational modes in CASTEP



 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