[DFTB-Plus-User] dftb+ modes calculation and vibrational frequencies

Anshu Gaur agaur at iitk.ac.in
Fri Jun 15 09:27:25 CEST 2018


Dear all,

Can someone help me with understanding format of vibrations.tag output 
file of Modes calculations? Also, is there a specific way of specifying 
'PlotModes' for calculating vibrational frquencies for specific modes 
(symmetry?)?

Thanks in advance.

Anshu

-- 
Anshu Gaur
Assistant Professor
Department of Materials Science and Engineering
National Centre for Flexible Electronics (NCFlexE)
Samtel Centre for Display Technologies (SCDT)
Indian Institute of Technology Kanpur
Phone: +91 512 259/769 7600




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