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QuantumATK => General Questions and Answers => Topic started by: Sabyasachi Sen on July 9, 2016, 12:02

Title: eigenvalue of vibrational modes in IETS run
Post by: Sabyasachi Sen on July 9, 2016, 12:02

Kindly highlight me how to get eigenvalue of vibrational modes form Vibrational Mode Report  in IETS run using a twoprobe  relaxed geometry.

Title: Re: eigenvalue of vibrational modes in IETS run
Post by: Jess Wellendorff on July 11, 2016, 08:47

Have a look at the NanoLanguage Reference Manual entry for InelasticTransmissionSpectrum analysis: http://docs.quantumwise.com/manuals/Types/InelasticTransmissionSpectrum/InelasticTransmissionSpectrum.html#NL.Analysis.InelasticTransmissionSpectrum.InelasticTransmissionSpectrum.phononEnergies (http://docs.quantumwise.com/manuals/Types/InelasticTransmissionSpectrum/InelasticTransmissionSpectrum.html#NL.Analysis.InelasticTransmissionSpectrum.InelasticTransmissionSpectrum.phononEnergies)

I guess the method "phononEnergies" is what you need:

Code

iets = InelasticTransmissionSpectrum(....)
phonon_energies = iets.phononEnergies()
print phonon_energies